SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_011423489.1 NCBI__GCF_000092045.1:WP_011423489.1 to proteins with known functional sites using BLASTp with E ≤ 0.001.

Or try Sites on a Tree, PaperBLAST, Conserved Domains, or compare to all protein structures

Found 20 (the maximum) hits to proteins with known functional sites (download)

P25526 Succinate-semialdehyde dehydrogenase [NADP(+)] GabD; SSDH; Glutarate-semialdehyde dehydrogenase; EC 1.2.1.79; EC 1.2.1.- from Escherichia coli (strain K12) (see paper)
65% identity, 97% coverage: 15:492/494 of query aligns to 6:481/482 of P25526

query
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P25526

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WN 156:157 (= WN 166:167) binding NADP(+)
KPAS 180:183 (≠ KPAE 190:193) binding NADP(+)
GS 233:234 (= GS 244:245) binding NADP(+)
L256 (= L267) binding NADP(+)
E386 (= E397) binding NADP(+)

3jz4A Crystal structure of e. Coli NADP dependent enzyme (see paper)
65% identity, 97% coverage: 15:492/494 of query aligns to 5:480/481 of 3jz4A

query
sites
3jz4A

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active site: N156 (= N167), K179 (= K190), E254 (= E266), C288 (= C300), E385 (= E397), E462 (= E474)
binding nadp nicotinamide-adenine-dinucleotide phosphate: P154 (= P165), W155 (= W166), K179 (= K190), A181 (= A192), S182 (≠ E193), A212 (≠ D223), G216 (= G228), G232 (= G244), S233 (= S245), I236 (≠ V248), C288 (= C300), K338 (= K350), E385 (= E397), F387 (= F399)

8c54A Cryo-em structure of nadh bound sla dehydrogenase rlgabd from rhizobium leguminosarum bv. Trifolii srd1565 (see paper)
60% identity, 97% coverage: 17:494/494 of query aligns to 7:482/482 of 8c54A

query
sites
8c54A

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S

I

Q

G

G

P

P

L

L

I

I

D

D

E

E

Q

K

G

A

L

V

A

A

K

K

V

M

E

E

D

E

H

H

V

I

G

A

D

D

A

A

V

M

A

A

K

N

G

G

A

G

K

T

I

V

L

L

T

T

G

G

K

K

R

R

I

S

D

V

G

L

A

G

G

G

T

T

F

F

A

E

P

P

T

T

V

V

L

V

T

T

G

G

V

V

T

T

R

Q

D

T

M

M

T

K

V

V

A

A

R

K

E

E

T

T

F

F

G

A

P

P

V

L

A

A

P

P

L

I

F

I

R

S

F

F

E

K

T

H

A

E

E

N

D

D

V

V

I

I

T

A

Q

M

A

A

N

N

D

D

T

S

E

E

F

F

G

G

L

L

A

A

A

S

Y

Y

F

F

Y

Y

A

A

G

K

D

D

L

M

K

A

K

R

V

I

W

W

R

R

V

V

A

A

E

E

A

A

L

L

E

E

Y

A

G

G

M

M

V

V

G

G

I

V

N

N

T

T

G

G

L

M

M

I

S

A

S

N

E

E

M

M

A

A

P

P

F

F

G

G

I

I

K

K

Q

Q

S

S

G

G

L

T

G

G

R

R

E

E

G

G

S

S

R

K

H

Y

G

G

A

I

D

E

D

G

Y

F

L

L

E

E

M

L

K

K

Y

Y

L

V

C

A

I

L

G

G

L

M

binding 1,4-dihydronicotinamide adenine dinucleotide: I152 (= I163), T153 (= T164), P154 (= P165), K179 (= K190), A212 (≠ D223), K213 (≠ G224), F230 (= F242), T231 (= T243), G232 (= G244), S233 (= S245), V236 (= V248), W239 (≠ I251), G256 (= G268)

8of1A Structure of aldh5f1 from moss physcomitrium patens in complex with NAD+ in the contracted conformation
57% identity, 97% coverage: 17:494/494 of query aligns to 25:500/505 of 8of1A

query
sites
8of1A

L

L

L

F

R

K

D

S

A

Q

G

G

Y

L

I

I

N

G

G

D

V

K

W

W

T

V

P

D

G

A

D

E

A

N

A

G

A

-

K

H

T

T

F

L

D

P

V

V

L

N

N

N

P

P

A

A

T

T

G

G

E

E

L

I

L

L

A

T

S

S

L

V

P

P

D

F

M

M

G

G

A

K

A

R

E

E

T

A

R

E

A

K

A

A

I

I

D

A

A

A

Y

S

A

Q

A

A

Q

F

P

T

A

S

W

W

A

S

A

K

R

R

P

T

A

A

K

N

E

D

R

R

S

S

Q

K

I

I

L

L

R

R

K

Q

W

W

F

F

D

N

L

L

I

L

V

I

A

K

N

N

A

K

D

D

A

D

L

L

A

G

A

K

I

L

L

I

T

V

A

L

E

E

M

Q

G

G

K

K

P

P

F

L

P

A

E

E

A

A

R

V

G

G

E

E

I

I

L

V

Y

Y

A

G

A

A

Y

F

I

V

E

E

W

Y

Y

Y

A

A

E

E

A

A

K

K

R

R

I

V

Y

Y

G

G

E

D

T

I

I

I

P

P

A

S

P

P

S

F

Q

P

D

E

K

K

R

R

M

M

I

L

V

V

I

M

K

K

Q

Q

P

P

V

V

G

G

V

V

G

A

T

A

I
|
I

T
x
A

P
|
P

W
|
W

N

N

F

F

P

P

A

L

A

A

M

M

I

I

A

T

R

R

K

K

I

V

A

A

P

P

A

A

L

L

A

A

V

A

G

G

C

C

T

T

V

V

S

I

K
|
K

P

P

A

S

E

E

Q

L

T

T

P

P

L

L

T

T

A

A

I

L

A

A

L

A

A

A

V

E

L

L

A

A

E

L

Q

Q

A

A

G

G

I

I

P

P

A

P

G

G

V

V

F

V

N

N

L

V

I

V

V

M

G

G

L

-

D

D

G
x
A

P

K

A

G

I

I

G

G

R

D

E

A

L

M

C

L

G

D

N

S

D

T

K

E

V

V

R

R

K

K

I

I

S

T

F
|
F

T

T

G
|
G

S
|
S

T

T

E

G

V
|
V

G

G

R

K

I
x
M

L

L

M

L

R

A

Q

G

C

A

A

G

D

K

Q

T

I

V

K

K

V

V

S

S

L

L

E

E

L
|
L

G

G

N

N

A

A

P

P

F

C

I

I

V

V

F

F

D

D

A

A

D

N

L

L

D

D

A

V

A

A

V

V

E

K

G

G

A

V

I

L

A

A

S

G

K

K

Y

Y

R

R

N

N

A

S

G

G

Q

Q

T

T

C
|
C

V

V

C

C

A

I

N

N

R

K

L

I

Y

F

I

V

Q

Q

S

D

G

G

V

I

Y

Y

D

D

A

K

F

F

A

A

A

E

K

A

L

F

A

A

A

K

K

A

V

V

A

S

D

G

M

L

S

R

V

A

G

G

D

N

G

G

F

L

R

E

P

P

G

G

V

I

E

T

I

Q

G

G

P

P

L

L

I

I

D

N

E

E

Q

T

G

A

L

L

A

E

K
|
K

V

V

E

E

D

R

H

H

V

V

G

Q

D

D

A

A

V

V

A

S

K

K

G

G

A

A

K

K

I

V

L

L

T

V

G

G

K

K

R

R

I

H

D

S

G

L

A

G

G

R

T

T

F

F

F

Y

A

E

P

P

T

T

V

I

L

L

T

G

G

N

V

A

T

S

R

D

D

E

M

M

T

L

V

I

A

F

R

R

E

E

E
|
E

T

V

F
|
F

G

G

P

P

V

V

A

A

P

P

L

L

F

V

R

R

F

F

E

N

T

T

A

D

E

E

D

E

V

A

I

I

T

K

Q

L

A

A

N

N

D

N

T

S

E

E

F

F

G

G

L

L

A

A

Y

Y

F

A

Y

F

A

T

G

E

D

N

L

I

K

T

K

R

V

G

W

W

R

R

V

V

A

A

E

E

A

S

L

L

E

E

Y

F

G

G

M

M

V

V

G

G

I

L

N

N

T

E

G

G

L

L

M

I

S

S

S

T

E

E

M

V

A

A

P

P

F

F

G

G

I

M

K

K

Q

Q

S

S

G

G

L

L

G

G

R

R

E

E

G

G

S

S

R

K

H

Y

G

G

A

L

D

D

D

E

Y

Y

L

L

E

E

M

M

K

K

Y

Y

L

V

C

C

I

L

G

G

G

N

L

M

binding nicotinamide-adenine-dinucleotide: I170 (= I163), A171 (≠ T164), P172 (= P165), W173 (= W166), K197 (= K190), A230 (≠ G224), F248 (= F242), G250 (= G244), S251 (= S245), V254 (= V248), M257 (≠ I251), L273 (= L267), C306 (= C300), K356 (= K350), E403 (= E397), F405 (= F399)

P51649 Succinate-semialdehyde dehydrogenase, mitochondrial; Aldehyde dehydrogenase family 5 member A1; NAD(+)-dependent succinic semialdehyde dehydrogenase; EC 1.2.1.24 from Homo sapiens (Human) (see 5 papers)
54% identity, 98% coverage: 9:494/494 of query aligns to 50:535/535 of P51649

query
sites
P51649

R

R

H

L

V

A

A

G

F

L

S

S

S

A

P

A

L

L

R

R

D

T

A

D

G

S

Y

F

I

V

N

G

G

G

V

R

W

W

T

L

P

P

G

-

D

-

A

-

A

A

K

A

T

T

F

F

D

P

V

V

L

Q

N

D

P

P

A

A

T

S

G

G

E

A

L

A

L

L

A

G

S

M

L

V

P

A

D

D

M
x
C

G

G

A

V

A

R

E

E

T

A

R

R

A

A

I

V

D

R

A

A

Y

Y

A

E

A

A

Q

F

P

C

A

R

W

W

A

R

A

E

R

V

P

S

A

A

K

K

E

E

R

R

S

S

Q

S

I

L

L

L

R

R

K

K

W

W

F

Y

D

N

L

L

I

M

V

I

A

Q

N

N

A

K

D

D

A

D

L

L

A

A

A

R

I

I

L

I

T

T

A

A

E

E

M

S

G

G

K

K

P

P

F

L

P

K

E

E

A

A

R

H

G

G

E

E

I

I

L

L

Y

Y

A

S

A

A

A

F

Y

F

I

L

E

E

W

W

Y

F

A

S

E

E

A

A

K

R

R

R

I

V

Y

Y

G
|
G

E

D

T

I

I

I

P
x
H

A

T

P
|
P

S

A

Q

K

D

D

K

R

R

R

M

A

I

L

V

V

I

L

K

K

Q

Q

P

P

V

I

G

G

V

V

V

A

G

A

T

V

I

I

T

T

P

P

W

W

N

N

F

F

P

P

A

S

A

A

M

M

I

I

A

T

R
|
R

K

K

I

V

A

G

P

A

A

A

L

L

A

A

V

A

G

G

C
|
C

T

T

V

V

S

V

K
|
K

P
|
P

A
|
A

E
|
E

Q

D

T
|
T

P

P

L

F

T

S

A
|
A

I

L

A

A

L

L

A

A

V

E

L

L

A

A

E

S

Q

Q

A

A

G

G

I

I

P

P

A

S

G

G

V

V

F

Y

N
|
N

L

V

I

I

-

P

-

C

V

S

G

R

L

K

D

N

G

A

P

K

A

E

I

V

G
|
G

R

E

E

A

L

I

C

C

G

T

N

D

D

P

K

L

V

V

R

S

K

K

I

I

S

S

F

F

T

T

G
|
G

S
|
S

T
|
T

E
x
T

V
x
T

G
|
G

R

K

I

I

L

L

M

L

R

H

Q

H

C

A

A

A

D

N

Q

S

I

V

K

K

K

R

V

V

S

S

L

M

E

E

L

L

G

G

N

L

A

A

P

P

F

F

I

I

V

V

F

F

D

D

D

S

A

A

D

N

L

V

D

D

A

Q

A

A

V

V

E

A

G

G

A

A

I

M

A

A

S

S

K

K

Y

F

R
|
R

N
|
N

A

T

G

G

Q

Q

T

T

C
|
C

V

V

C
|
C

A

S

N

N

R

Q

L

F

Y

L

I

V

Q

Q

S

R

G

G

V

I

Y

H

D

D

A

A

F

F

A

V

A

K

K

A

L

F

A

A

-

E

A

A

K

M

V

K

A

K

D

N

M

L

S

R

V

V

G

G

D
x
N

G

G

F

F

R

E

P

E

G

G

V

T

E

T

I

Q

G

G

P
|
P

L

L

I

I

D

N

E

E

Q

K

G

A

L

V

A

E

K

K

V

V

E

E

D

K

H

Q

V

V

G

N

D

D

A

A

V

V

A

S

K

K

G

G

A

A

K

T

I
x
V

L

V

T

T

G
|
G

G

G

K

K

R

R

I

H

D

Q

G

L

A

G

G

K

T

N

F

F

A

E

P

P

T

T

V

L

L

L

T

C

G

N

V

V

T

T

R

Q

D

D

M

M

T

L

V

C

A

T

R

H

E

E

T

T

F

F

G

G

P

P

V

L

A

A

P

P

L

V

F

I

R

K

F

F

E

D

T

T

A

E

E

E

D

E

V

A

I

I

T

A

Q

I

A

A

N

N

D

A

T

A

E

D

F

V

G

G

L

L

A

A

A

G

Y

Y

F

F

Y

Y

A

S

G

Q

D

D

L

P

K

A

K

Q

V

I

W

W

R

R

V

V

A

A

E

E

A

Q

L

L

E

E

Y

V

G

G

M

M

V

V

G

G

I

V

N

N

T

E

G

G

L

L

M

I

S
|
S

S

S

E

V

M

E

A

C

P

P

F

F

G

G

I

V

K

K

Q

Q

S

S

G

G

L

L

G

G

R

R

E

E

G

G

S

S

R

K

H

Y

G

G

A

I

D

D

D

E

Y

Y

L

L

E

E

M

L

K

K

Y

Y

L

V

C

C

I

Y

G
|
G

G

G

L

L

C93 (≠ M55) to F: in SSADHD; 3% of activity; dbSNP:rs765561257
G176 (= G138) to R: in SSADHD; <1% of activity; dbSNP:rs72552281
H180 (≠ P142) to Y: 83% of activity; dbSNP:rs2760118
P182 (= P144) to L: 48% of activity; dbSNP:rs3765310
R213 (= R175) binding substrate; mutation to A: Reduces catalytic activity to less than 15% of wild-type.
C223 (= C185) to Y: in SSADHD; 5% of activity; dbSNP:rs72552282
KPAE 228:231 (= KPAE 190:193) binding NAD(+)
T233 (= T195) to M: in SSADHD; 4% of activity; dbSNP:rs1326526453
A237 (= A199) to S: 65% of activity; dbSNP:rs62621664
N255 (= N217) to S: in SSADHD; 17% of activity; dbSNP:rs145087265
G268 (= G228) to E: in SSADHD; <1% of activity; dbSNP:rs375628463
GSTTTG 284:289 (≠ GSTEVG 244:249) binding NAD(+)
R334 (= R294) binding substrate; mutation to A: Reduces catalytic activity to less than 15% of wild-type.
N335 (= N295) to K: in SSADHD; 1% of activity; dbSNP:rs72552283
C340 (= C300) modified: Disulfide link with 342, In inhibited form
C342 (= C302) modified: Disulfide link with 340, In inhibited form; mutation to A: Loss of regulation by redox state.
N372 (≠ D331) natural variant: N -> S
P382 (= P341) to L: in SSADHD; 2% of activity
V406 (≠ I365) to I: in dbSNP:rs143741652
G409 (= G368) to D: in SSADHD; <1% of activity; dbSNP:rs118203984
S498 (= S457) binding substrate; mutation to A: Reduces catalytic activity to less than 15% of wild-type.
G533 (= G492) to R: in SSADHD; <1% of activity; dbSNP:rs72552284

Sites not aligning to the query:

36 G → R: no effect on succinate-semialdehyde dehydrogenase activity; dbSNP:rs4646832

2w8rA The crystal structure of human ssadh in complex with NAD+ (see paper)
54% identity, 98% coverage: 13:494/494 of query aligns to 4:485/485 of 2w8rA

query
sites
2w8rA

F

L

S

S

S

A

P

A

L

L

R

R

D

T

A

D

G

S

Y

F

I

V

N

G

G

G

V

R

W

W

T

L

P

P

G

-

D

-

A

-

A

A

K

A

T

T

F

F

D

P

V

V

L

Q

N

D

P

P

A

A

T

S

G

G

E

A

L

A

L

L

A

G

S

M

L

V

P

A

D

D

M

C

G

G

A

V

A

R

E

E

T

A

R

R

A

A

I

V

D

R

A

A

Y

Y

A

E

A

A

Q

F

P

C

A

R

W

W

A

R

A

E

R

V

P

S

A

A

K

K

E

E

R

R

S

S

Q

S

I

L

L

L

R

R

K

K

W

W

F

Y

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N

L

L

I

M

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I

A

Q

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N

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D

D

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G

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A

G

A

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I

I

T
|
T

P

P

W

W

N
|
N

F

F

P

P

A

S

A

A

M

M

I

I

A

T

R

R

K

K

I

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A

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A

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L

A

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A

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G

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C

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|
K

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A

A

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E

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N

N

L

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x
A

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|
S

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I

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L

M

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A

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K

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|
E

L

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L

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P

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F

I

I

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F

D

D

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N

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x
A

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C

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F

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G

G

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T

I

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G

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P

L

L

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L

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K

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L

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G

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K

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R

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F

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L

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D

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M

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|
E

T

T

F

F

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G

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L

A

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P

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F

F

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D

T

T

A

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V

A

I

I

T

A

Q

I

A

A

N

N

D

A

T

A

E

D

F

V

G

G

L

L

A

A

A

G

Y

Y

F

F

Y

Y

A

S

G

Q

D

D

L

P

K

A

K

Q

V

I

W

W

R

R

V

V

A

A

E

E

A

Q

L

L

E

E

Y

V

G

G

M

M

V

V

G

G

I

V

N

N

T

E

G

G

L

L

M

I

S

S

E

V

M

E

A

C

P

P

F

F

G

G

I

V

K

K

Q

Q

S

S

G

G

L

L

G

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R

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|
E

G

G

S

S

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K

H

Y

G

G

A

I

D

D

D

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Y

Y

L

L

E

E

M

L

K

K

Y

Y

L

V

C

C

I

Y

G

G

L

L

active site: N155 (= N167), K178 (= K190), E256 (= E266), A290 (≠ C300), E388 (= E397), E465 (= E474)
binding adenosine-5'-diphosphate: T152 (= T164), K178 (= K190), A214 (≠ G224), S235 (= S245), T238 (≠ V248)

2w8qA The crystal structure of human ssadh in complex with ssa. (see paper)
54% identity, 98% coverage: 13:494/494 of query aligns to 4:485/485 of 2w8qA

query
sites
2w8qA

F

L

S

S

S

A

P

A

L

L

R

R

D

T

A

D

G

S

Y

F

I

V

N

G

G

G

V

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W

W

T

L

P

P

G

-

D

-

A

-

A

A

K

A

T

T

F

F

D

P

V

V

L

Q

N

D

P

P

A

A

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S

G

G

E

A

L

A

L

L

A

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M

L

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A

D

D

M

C

G

G

A

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A

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E

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A

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A

A

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D

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A

A

Y

Y

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A

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F

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W

W

A

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A

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P

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A

A

K

K

E

E

R

R

S

S

Q

S

I

L

L

L

R

R

K

K

W

W

F

Y

D

N

L

L

I

M

V

I

A

Q

N

N

A

K

D

D

A

D

L

L

A

A

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I

I

L

I

T

T

A

A

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E

M

S

G

G

K

K

P

P

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L

P

K

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E

A

A

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H

G

G

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E

I

I

L

L

Y

Y

A

S

A

A

A

F

Y

F

I

L

E

E

W

W

Y

F

A

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E

E

A

A

K

R

R

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I

V

Y

Y

G

G

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D

T

I

I

I

P

H

A

T

P

P

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A

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K

D

D

K

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R

R

M

A

I

L

V

V

I

L

K

K

Q

Q

P

P

V

I

G

G

V

V

V

A

G

A

T

V

I

I

T

T

P

P

W

W

N
|
N

F

F

P

P

A

S

A

A

M

M

I

I

A

T

R
|
R

K

K

I

V

A

G

P

A

A

A

L

L

A

A

V

A

G

G

C

C

T

T

V

V

S

V

K
|
K

P

P

A

A

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E

Q

D

T

T

P

P

L

F

T

S

A

A

I

L

A

A

L

L

A

A

V

E

L

L

A

A

E

S

Q

Q

A

A

G

G

I

I

P

P

A

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G

G

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V

F

Y

N

N

L

V

I

I

-

P

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C

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D

N

G

A

P

K

A

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I

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G

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A

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C

C

G

T

N

D

D

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K

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V

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K

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F

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G

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I

I

L

L

M

L

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A

A

A

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N

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K

K

K

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V

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L

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E
|
E

L

L

G

G

N

L

A

A

P

P

F

F

I

I

V

V

F

F

D

D

D

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A

A

D

N

L

V

D

D

A

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A

A

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V

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A

G

G

A

A

I

M

A

A

S

S

K

K

Y

F

R
|
R

N

N

A

T

G

G

Q

Q

T

T

C
x
A

V

V

C

C

A

S

N

N

R

Q

L

F

Y

L

I

V

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Q

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G

V

I

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D

A

A

F

F

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A

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K

A

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A

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A

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K

M

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K

A

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N

M

L

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V

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G

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N

G

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F

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P

E

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G

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Q

G

G

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P

L

L

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I

D

N

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A

L

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A

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K

K

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V

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D

K

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V

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N

D

D

A

A

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V

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K

G

G

A

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L

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G

G

K

K

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R

I

H

D

Q

G

L

A

G

G

K

T

N

F

F

A

E

P

P

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T

V

L

L

L

T

C

G

N

V

V

T

T

R

Q

D

D

M

M

T

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V

C

A

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E

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|
E

T

T

F

F

G

G

P

P

V

L

A

A

P

P

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I

R

K

F

F

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D

T

T

A

E

E

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D

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V

A

I

I

T

A

Q

I

A

A

N

N

D

A

T

A

E

D

F

V

G

G

L

L

A

A

A

G

Y

Y

F

F

Y

Y

A

S

G

Q

D

D

L

P

K

A

K

Q

V

I

W

W

R

R

V

V

A

A

E

E

A

Q

L

L

E

E

Y

V

G

G

M

M

V

V

G

G

I

V

N

N

T

E

G

G

L

L

M

I

S
|
S

S

S

E

V

M

E

A

C

P

P

F

F

G

G

I

V

K

K

Q

Q

S

S

G

G

L

L

G

G

R

R

E
|
E

G

G

S

S

R

K

H

Y

G

G

A

I

D

D

D

E

Y

Y

L

L

E

E

M

L

K

K

Y

Y

L

V

C

C

I

Y

G

G

L

L

active site: N155 (= N167), K178 (= K190), E256 (= E266), A290 (≠ C300), E388 (= E397), E465 (= E474)
binding succinic acid: R163 (= R175), R284 (= R294), A290 (≠ C300), S448 (= S457)

6j76A Structure of 3,6-anhydro-l-galactose dehydrogenase in complex with nap (see paper)
39% identity, 95% coverage: 23:492/494 of query aligns to 5:476/477 of 6j76A

query
sites
6j76A

Y

Y

I

V

N

G

G

G

V

E

W

W

T

I

P

D

G

A

D

-

A

S

A

N

A

G

K

Q

T

T

F

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D

P

V

V

L

V

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S

P

P

A

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G

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E

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L

L

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Y

L

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D

M

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A

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D

A

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A

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Y

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Q

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K

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W

A

A

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A

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L

L

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R

K

K

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F

F

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L

L

I

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R

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D

N

N

A

K

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A

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L

L

A

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I

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L

L

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G

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G

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L

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Y

A

A

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A

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A

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Y

F

I

I

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E

W

Y

Y

A

A

C

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D

E

W

A

A

K

R

R

Q

I

M

Y

D

G

G

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D

T

I

I

V

P

K

A

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P

D

S

N

Q

A

D

N

K

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R

Q

M

I

I

M

V

I

I

H

K

K

Q

I

P

P

V

R

G

G

V

V

G

V

T

A

I
|
I

T
|
T

P
x
A

W
|
W

N
|
N

F

F

P

P

A

L

A

A

M

L

I

A

A

G

R

R

K

K

I

I

A

G

P

P

A

A

L

L

A

V

V

A

G

G

C

N

T

S

V

I

V

V

S

V

K
|
K

P

P

A
x
T

E
x
S

Q

E

T

T

P

P

L

L

T

A

A

T

I

L

A

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L

L

A

G

V

Y

L

L

A

A

E

E

Q

Q

A

A

G

G

I

I

P

P

A

A

G

G

V

V

F

L

N

N

L

I

I

V

V

T

G

G

L

-

D

G

G
|
G

P

R

A

T

I

L

G
|
G

R

N

E

E

L

L

C

V

G

G

N

H

D

R

K

M

V

T

R

N

K

M

I

V

S

S

F

M

T
|
T

G
|
G

S
|
S

T

T

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P

V
x
A

G

G

R

Q

I
x
S

L
x
I

M

I

R

R

Q

A

C

S

A

A

D

N

Q

N

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M

K

A

K

H

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V

S

Q

L

L

E
|
E

L
|
L

G

G

N

K

A

A

P

P

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F

I

I

V

V

F

M

D

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D

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A

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D

L

L

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A

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A

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A

A

A

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A

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S

S

K

R

Y

F

R

D

N

N

A

C

G

G

Q

Q

T

V

C
|
C

V

T

C

C

A

N

N

E

R

R

L

M

Y

Y

I

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Q

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G

G

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V

Y

Y

D

D

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F

F

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D

D

M

M

T

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A

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H

E

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E
|
E

T

S

F
|
F

G

G

P

P

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A

L

P

P

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I

R

K

F

F

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D

T

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A

F

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D

D

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V

V

I

I

T

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Q

Y

A

A

N

N

D

D

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Y

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G

L

L

A

A

Y

M

F

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L

M

K

H

K

Y

V

I

W

N

R

R

V

L

A

L

E

T

A

E

L

L

E

E

Y

S

G

G

M

E

V

I

G

Y

I

V

N

N

T

R

G

G

L

H

M

G

S

E

S

Q

E

H

M

Q

A

G

P

F

F
x
H

G

N

G

G

I

Y

K

K

Q

L

S

S

G

G

L

T

G

G

R

G

E
|
E

G

D

S

G

R

K

H

Y

G

G

A

F

D

E

D

Q

Y

Y

L

L

E

E

M

K

K

K

Y

T

L

F

C

Y

I

I

G

N

active site: N148 (= N167), E246 (= E266), C280 (= C300), E458 (= E474)
binding nadp nicotinamide-adenine-dinucleotide phosphate: I144 (= I163), T145 (= T164), A146 (≠ P165), W147 (= W166), N148 (= N167), K171 (= K190), T173 (≠ A192), S174 (≠ E193), G204 (= G224), G208 (= G228), T223 (= T243), G224 (= G244), S225 (= S245), A228 (≠ V248), S231 (≠ I251), I232 (≠ L252), E246 (= E266), L247 (= L267), C280 (= C300), E381 (= E397), F383 (= F399), H447 (≠ F463)

P25553 Lactaldehyde dehydrogenase; Aldehyde dehydrogenase A; Glycolaldehyde dehydrogenase; EC 1.2.1.22; EC 1.2.1.21 from Escherichia coli (strain K12) (see 5 papers)
40% identity, 97% coverage: 11:491/494 of query aligns to 3:477/479 of P25553

query
sites
P25553

V

V

A

P

F

V

S

Q

S

H

P

P

L

M

L

Y

R

I

D

D

A

G

G

Q

Y

F

I

V

N

T

G

-

V

-

W

W

T

R

P

-

G

G

D

D

A

A

A

-

K

-

T

W

F

I

D

D

V

V

L

V

N

N

P

P

A

A

T

T

G

E

E

A

L

V

L

I

A

S

S

R

L

I

P

P

D

D

M

G

G

Q

A

A

A

E

E

D

T

A

R

R

A

K

A

A

I

I

D

D

A

A

Y

E

A

R

A

A

Q

Q

P

P

A

E

W

W

A

E

A

A

R

L

P

P

A

A

K

I

E

E

R

R

S

A

Q

S

I

W

L

L

R

R

K

K

W

I

F

S

D

A

L

G

I

I

V

R

A

E

N

R

A

A

D

S

A

E

L

I

A

S

A

A

I

L

L

I

T

V

A

E

E

E

M

G

G

G

K

K

P

I

F

Q

P

Q

E

L

A

A

R

E

G

V

E

E

I

V

L

A

Y

F

A

T

A

A

A

D

Y

Y

I

I

E

D

W

Y

Y

M

A

A

E

E

E

W

A

A

K

R

R

R

I

Y

Y

E

G

G

E

E

T

I

I

I

P

Q

A

S

P

D

S

R

Q

P

D

G

K

E

R

N

M

I

I

L

V

L

I

F

K

K

Q

R

P

A

V

L

G

G

V

V

V

T

G

T

T

G

I

I

T
x
L

P

P

W

W

N

N

F

F

P

P

A

F

M

L

I

I

A

A

R
|
R

K

K

I

M

A

A

P

P

A

A

L

L

A

L

V

T

G

G

C

N

T

T

V

I

V

V

S

I

K
|
K

P
|
P

A
x
S

E
|
E

Q
x
F

T

T

P

P

L

N

T

N

A

A

I

I

A

A

L

F

A

A

V

K

L

I

A

V

E

D

Q

E

A

I

G

G

I

L

P

P

A

R

G

G

V

V

F

F

N

N

L

L

I

V

V

L

G

G

L

-

D

R

G

G

P

E

A

T

I

V

G

G

R
x
Q

E

E

L

L

C

A

G

G

N

N

D

P

K

K

V

V

R

A

K

M

I

V

S

S

F

M

T

T

G

G

S
|
S

T

V

E

S

V

A

G

G

R

E

I

K

L

I

M

M

R

A

Q

T

C

A

A

A

D

K

Q

N

I

I

K

T

K

K

V

V

S

C

L

L

E
|
E

L

L

G

G

N

K

A

A

P

P

F

A

I

I

V

V

F

M

D

D

A

A

D

D

L

L

D

E

A

L

A

A

V

V

E

K

G

A

A

I

I

V

A

D

S

S

K

R

Y

V

R

I

N

N

A

S

G

G

Q

Q

T

V

C

C

V
x
N

C

C

A

A

N

E

R

R

L

V

Y

Y

I

V

Q

Q

S

K

G

G

V

I

Y

Y

D

D

A

Q

F

F

A

V

A

N

K

R

L

L

A

G

A

E

K

A

V

M

A

Q

D

A

M

V

S

Q

V

F

G

G

D

N

-

P

G

A

F

E

R

R

P

N

G

D

V

I

E

A

I

M

G

G

P

P

L

L

I

I

D

N

E

A

Q

A

G

A

L

L

A

E

K
x
R

V

V

E

E

D

Q

H

K

V

V

G

A

D

R

A

A

V

V

A

E

K

E

G

G

A

A

K

R

I

V

L

A

T

F

G

G

K

K

R

A

I

V

D

E

G

G

A

K

G

G

T

Y

F

Y

A

P

P

P

T

T

V

L

L

L

T

L

G

D

V

V

T

R

R

Q

D

E

M

M

T

S

V

I

A

M

R

H

E

E

T

T

F

F

G

G

P

P

V

V

A

L

P

P

L

V

F

V

R

A

F

F

E

D

T

T

A

L

E

E

D

D

V

A

I

I

T

S

Q

M

A

A

N

N

D

D

T

S

E

D

F

Y

G

G

L

L

A

T

A

S

Y

S

F

I

Y

Y

A

T

G

Q

D

N

L

L

K

N

K

V

V

A

W

M

R

K

V

A

A

I

E

K

A

G

L

L

E

K

Y

F

G

G

M

E

V

T

G

Y

I

I

N

N

T

R

G

E

L

N

M

F

S
x
E

S

A

E

M

M

Q

A

G

P

F

F
x
H

G

A

G

G

I

W

K

R

Q

K

S

S

G

G

L

I

G

G

R

G

E

A

G

D

S

G

R

K

H

H

G

G

A

L

D

H

D

E

Y

Y

L

L

E

Q

M

T

K

Q

Y

V

L

V

C

Y

I

L

L150 (≠ T164) binding NAD(+)
R161 (= R175) binding (S)-lactate
KPSE 176:179 (≠ KPAE 190:193) binding NAD(+)
F180 (≠ Q194) mutation to T: Can bind and use NADP(+) as coenzyme. 16-fold increase in catalytic efficiency with NAD(+) as coenzyme.
Q214 (≠ R229) binding NAD(+)
S230 (= S245) binding NAD(+)
E251 (= E266) binding (S)-lactate
N286 (≠ V301) binding (S)-lactate; mutation to E: 4-fold increase in catalytic efficiency with L-lactaldehyde as substrate. Shows expanded substrate specificity.; mutation to H: 15-fold increase in catalytic efficiency with L-lactaldehyde as substrate. Shows expanded substrate specificity.; mutation to T: 6-fold increase in catalytic efficiency with L-lactaldehyde as substrate. Shows expanded substrate specificity.
R336 (≠ K350) binding NAD(+)
E443 (≠ S457) binding (S)-lactate
H449 (≠ F463) binding (S)-lactate

Sites not aligning to the query:

1 modified: Initiator methionine, Removed

2impA Crystal structure of lactaldehyde dehydrogenase from e. Coli: the ternary complex with lactate (occupancy 0.5) and nadh. Crystals soaked with (l)-lactate. (see paper)
40% identity, 97% coverage: 11:491/494 of query aligns to 1:475/477 of 2impA

query
sites
2impA

V

V

A

P

F

V

S

Q

S

H

P

P

L

M

L

Y

R

I

D

D

A

G

G

Q

Y

F

I

V

N

T

G

-

V

-

W

W

T

R

P

-

G

G

D

D

A

A

A

-

K

-

T

W

F

I

D

D

V

V

L

V

N

N

P

P

A

A

T

T

G

E

E

A

L

V

L

I

A

S

S

R

L

I

P

P

D

D

M

G

G

Q

A

A

A

E

E

D

T

A

R

R

A

K

A

A

I

I

D

D

A

A

Y

E

A

R

A

A

Q

Q

P

P

A

E

W

W

A

E

A

A

R

L

P

P

A

A

K

I

E

E

R

R

S

A

Q

S

I

W

L

L

R

R

K

K

W

I

F

S

D

A

L

G

I

I

V

R

A

E

N

R

A

A

D

S

A

E

L

I

A

S

A

A

I

L

L

I

T

V

A

E

E

E

M

G

G

G

K

K

P

I

F

Q

P

Q

E

L

A

A

R

E

G

V

E

E

I

V

L

A

Y

F

A

T

A

A

A

D

Y

Y

I

I

E

D

W

Y

Y

M

A

A

E

E

E

W

A

A

K

R

R

R

I

Y

Y

E

G

G

E

E

T

I

I

I

P

Q

A

S

P

D

S

R

Q

P

D

G

K

E

R

N

M

I

I

L

V

L

I

F

K

K

Q

R

P

A

V

L

G

G

V

V

V

T

G

T

T

G

I
|
I

T
x
L

P
|
P

W
|
W

N
|
N

F

F

P

P

A

F

M

L

I

I

A

A

R

R

K

K

I

M

A

A

P

P

A

A

L

L

A

L

V

T

G

G

C

N

T

T

V

I

V

V

S

I

K
|
K

P

P

A

S

E
|
E

Q
x
F

T

T

P

P

L

N

T

N

A

A

I

I

A

A

L

F

A

A

V

K

L

I

A

V

E

D

Q

E

A

I

G

G

I

L

P

P

A

R

G

G

V

V

F

F

N

N

L

L

I

V

V

L

G

G

L

-

D

R

G
|
G

P

E

A

T

I

V

G
|
G

R
x
Q

E

E

L

L

C

A

G

G

N

N

D

P

K

K

V

V

R

A

K

M

I

V

S

S

F

M

T

T

G

G

S
|
S

T

V

E

S

V
x
A

G

G

R

E

I
x
K

L

I

M

M

R

A

Q

T

C

A

A

A

D

K

Q

N

I

I

K

T

K

K

V

V

S

C

L

L

E
|
E

L

L

G

G

N

K

A

A

P

P

F

A

I

I

V

V

F

M

D

D

A

A

D

D

L

L

D

E

A

L

A

A

V

V

E

K

G

A

A

I

I

V

A

D

S

S

K

R

Y

V

R

I

N

N

A

S

G

G

Q

Q

T

V

C
|
C

V

N

C

C

A

A

N

E

R

R

L

V

Y

Y

I

V

Q

Q

S

K

G

G

V

I

Y

Y

D

D

A

Q

F

F

A

V

A

N

K

R

L

L

A

G

A

E

K

A

V

M

A

Q

D

A

M

V

S

Q

V

F

G

G

D

N

-

P

G

A

F

E

R

R

P

N

G

D

V

I

E

A

I

M

G

G

P

P

L

L

I

I

D

N

E

A

Q

A

G

A

L

L

A

E

K
x
R

V

V

E

E

D

Q

H

K

V

V

G

A

D

R

A

A

V

V

A

E

K

E

G

G

A

A

K

R

I

V

L

A

T

F

G

G

K

K

R

A

I

V

D

E

G

G

A

K

G

G

T

Y

F

Y

A

P

P

P

T

T

V

L

L

L

T

L

G

D

V

V

T

R

R

Q

D

E

M

M

T

S

V

I

A

M

R

H

E

E

E
|
E

T

T

F

F

G

G

P

P

V

V

A

L

P

P

L

V

F

V

R

A

F

F

E

D

T

T

A

L

E

E

D

D

V

A

I

I

T

S

Q

M

A

A

N

N

D

D

T

S

E

D

F

Y

G

G

L

L

A

T

A

S

Y

S

F

I

Y

Y

A

T

G

Q

D

N

L

L

K

N

K

V

V

A

W

M

R

K

V

A

A

I

E

K

A

G

L

L

E

K

Y

F

G

G

M

E

V

T

G

Y

I

I

N

N

T

R

G

E

L

N

M

F

S

E

S

A

E

M

M

Q

A

G

P

F

F

H

G

A

G

G

I

W

K

R

Q

K

S

S

G

G

L

I

G

G

R

G

E
x
A

G

D

S

G

R

K

H

H

G

G

A

L

D

H

D

E

Y

Y

L

L

E

Q

M

T

K

Q

Y

V

L

V

C

Y

I

L

active site: N151 (= N167), K174 (= K190), E249 (= E266), C283 (= C300), E381 (= E397), A458 (≠ E474)
binding 1,4-dihydronicotinamide adenine dinucleotide: I147 (= I163), L148 (≠ T164), P149 (= P165), W150 (= W166), K174 (= K190), E177 (= E193), F178 (≠ Q194), G207 (= G224), G211 (= G228), Q212 (≠ R229), S228 (= S245), A231 (≠ V248), K234 (≠ I251), R334 (≠ K350)

2iluA Crystal structure of lactaldehyde dehydrogenase from e. Coli: the binary complex with NADPH (see paper)
40% identity, 97% coverage: 11:491/494 of query aligns to 1:475/477 of 2iluA

query
sites
2iluA

V

V

A

P

F

V

S

Q

S

H

P

P

L

M

L

Y

R

I

D

D

A

G

G

Q

Y

F

I

V

N

T

G

-

V

-

W

W

T

R

P

-

G

G

D

D

A

A

A

-

K

-

T

W

F

I

D

D

V

V

L

V

N

N

P

P

A

A

T

T

G

E

E

A

L

V

L

I

A

S

S

R

L

I

P

P

D

D

M

G

G

Q

A

A

A

E

E

D

T

A

R

R

A

K

A

A

I

I

D

D

A

A

Y

E

A

R

A

A

Q

Q

P

P

A

E

W

W

A

E

A

A

R

L

P

P

A

A

K

I

E

E

R

R

S

A

Q

S

I

W

L

L

R

R

K

K

W

I

F

S

D

A

L

G

I

I

V

R

A

E

N

R

A

A

D

S

A

E

L

I

A

S

A

A

I

L

L

I

T

V

A

E

E

E

M

G

G

G

K

K

P

I

F

Q

P

Q

E

L

A

A

R

E

G

V

E

E

I

V

L

A

Y

F

A

T

A

A

A

D

Y

Y

I

I

E

D

W

Y

Y

M

A

A

E

E

E

W

A

A

K

R

R

R

I

Y

Y

E

G

G

E

E

T

I

I

I

P

Q

A

S

P

D

S

R

Q

P

D

G

K

E

R

N

M

I

I

L

V

L

I

F

K

K

Q

R

P

A

V

L

G

G

V

V

V

T

G

T

T

G

I
|
I

T
x
L

P
|
P

W
|
W

N
|
N

F

F

P

P

A

F

M

L

I

I

A

A

R

R

K

K

I

M

A

A

P

P

A

A

L

L

A

L

V

T

G

G

C

N

T

T

V

I

V

V

S

I

K
|
K

P

P

A
x
S

E
|
E

Q

F

T

T

P

P

L

N

T

N

A

A

I

I

A

A

L

F

A

A

V

K

L

I

A

V

E

D

Q

E

A

I

G

G

I

L

P

P

A

R

G

G

V

V

F

F

N

N

L

L

I

V

V

L

G

G

L

-

D
x
R

G
|
G

P

E

A

T

I

V

G
|
G

R
x
Q

E

E

L

L

C

A

G

G

N

N

D

P

K

K

V

V

R

A

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M

I

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S

F

M

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T

G

G

S
|
S

T

V

E

S

V
x
A

G

G

R

E

I
x
K

L
x
I

M

M

R

A

Q

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C

A

A

A

D

K

Q

N

I

I

K

T

K

K

V

V

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C

L

L

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|
E

L

L

G

G

N

K

A

A

P

P

F

A

I

I

V

V

F

M

D

D

A

A

D

D

L

L

D

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A

L

A

A

V

V

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K

G

A

A

I

I

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D

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S

K

R

Y

V

R

I

N

N

A

S

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G

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Q

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C
|
C

V

N

C

C

A

A

N

E

R

R

L

V

Y

Y

I

V

Q

Q

S

K

G

G

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I

Y

Y

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D

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F

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I

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A

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M

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G

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P

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L

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N

E

A

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A

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A

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L

A

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x
R

V

V

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E

D

Q

H

K

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V

G

A

D

R

A

A

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V

A

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K

E

G

G

A

A

K

R

I

V

L

A

T

F

G

G

K

K

R

A

I

V

D

E

G

G

A

K

G

G

T

Y

F

Y

A

P

P

P

T

T

V

L

L

L

T

L

G

D

V

V

T

R

R

Q

D

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M

M

T

S

V

I

A

M

R

H

E

E

E
|
E

T

T

F
|
F

G

G

P

P

V

V

A

L

P

P

L

V

F

V

R

A

F

F

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D

T

T

A

L

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E

D

D

V

A

I

I

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Q

M

A

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N

N

D

D

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F

Y

G

G

L

L

A

T

A

S

Y

S

F

I

Y

Y

A

T

G

Q

D

N

L

L

K

N

K

V

V

A

W

M

R

K

V

A

A

I

E

K

A

G

L

L

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K

Y

F

G

G

M

E

V

T

G

Y

I

I

N

N

T

R

G

E

L

N

M

F

S

E

S

A

E

M

M

Q

A

G

P

F

F

H

G

A

G

G

I

W

K

R

Q

K

S

S

G

G

L

I

G

G

R

G

E
x
A

G

D

S

G

R

K

H

H

G

G

A

L

D

H

D

E

Y

Y

L

L

E

Q

M

T

K

Q

Y

V

L

V

C

Y

I

L

active site: N151 (= N167), K174 (= K190), E249 (= E266), C283 (= C300), E381 (= E397), A458 (≠ E474)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: I147 (= I163), L148 (≠ T164), P149 (= P165), W150 (= W166), K174 (= K190), S176 (≠ A192), E177 (= E193), R206 (≠ D223), G207 (= G224), G211 (= G228), Q212 (≠ R229), S228 (= S245), A231 (≠ V248), K234 (≠ I251), I235 (≠ L252), N328 (≠ D344), R334 (≠ K350), F383 (= F399)

2opxA Crystal structure of lactaldehyde dehydrogenase from escherichia coli
40% identity, 97% coverage: 11:491/494 of query aligns to 1:475/477 of 2opxA

query
sites
2opxA

V

V

A

P

F

V

S

Q

S

H

P

P

L

M

L

Y

R

I

D

D

A

G

G

Q

Y

F

I

V

N

T

G

-

V

-

W

W

T

R

P

-

G

G

D

D

A

A

A

-

K

-

T

W

F

I

D

D

V

V

L

V

N

N

P

P

A

A

T

T

G

E

E

A

L

V

L

I

A

S

S

R

L

I

P

P

D

D

M

G

G

Q

A

A

A

E

E

D

T

A

R

R

A

K

A

A

I

I

D

D

A

A

Y

E

A

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A

A

Q

Q

P

P

A

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W

W

A

E

A

A

R

L

P

P

A

A

K

I

E

E

R

R

S

A

Q

S

I

W

L

L

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R

K

K

W

I

F

S

D

A

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I

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A

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N

R

A

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A

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I

A

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A

A

I

L

L

I

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G

G

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K

K

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I

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Q

P

Q

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A

A

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G

V

E

E

I

V

L

A

Y
x
F

A

T

A

A

A

D

Y

Y

I

I

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D

W

Y

Y

M

A

A

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E

E

W

A

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R

R

R

I

Y

Y

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G

G

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I

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S

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N

M

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I

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K

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L

G

G

V

V

V

T

G

T

T

G

I

I

T

L

P

P

W

W

N
|
N

F
|
F

P

P

A

F

M

L

I

I

A

A

R

R

K

K

I

M

A

A

P

P

A

A

L

L

A

L

V

T

G

G

C

N

T

T

V

I

V

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I

K
|
K

P

P

A

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T

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P

L

N

T

N

A

A

I

I

A

A

L

F

A

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V

K

L

I

A

V

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D

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E

A

I

G

G

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P

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G

G

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V

F

F

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N

L

L

I

V

V

L

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G

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D

R

G

G

P

E

A

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I

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G

G

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Q

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L

L

C

A

G

G

N

N

D

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K

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V

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A

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M

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G

G

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V

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A

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I

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T

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V

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L

L

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|
E

L

L

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A

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I

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D

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N

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G

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C
|
C

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N

C

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A

A

N

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L

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Y

Y

I

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Q

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A

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F

G
|
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D

N

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G

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|
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D

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G

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L

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K

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A

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G

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Y

F

Y

A

P

P

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L

L

L

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L

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D

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R

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M

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|
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T

T

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F

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G

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P

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V

A

L

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P

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F

V

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A

F

F

E

D

T

T

A

L

E

E

D

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V

A

I

I

T

S

Q

M

A

A

N

N

D

D

T

S

E

D

F

Y

G

G

L

L

A

T

A

S

Y

S

F

I

Y

Y

A

T

G

Q

D

N

L

L

K

N

K

V

V

A

W

M

R

K

V

A

A

I

E

K

A

G

L

L

E

K

Y

F

G

G

M

E

V

T

G

Y

I

I

N

N

T

R

G

E

L

N

M
x
F

S
x
E

S

A

E

M

M

Q

A

G

P

F

F

H

G

A

G

G

I

W

K

R

Q

K

S

S

G

G

L

I

G

G

R

G

E
x
A

G

D

S

G

R

K

H

H

G

G

A

L

D

H

D

E

Y

Y

L

L

E

Q

M

T

K

Q

Y

V

L

V

C

Y

I

L

active site: N151 (= N167), K174 (= K190), E249 (= E266), C283 (= C300), E381 (= E397), A458 (≠ E474)
binding (3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oic acid: F105 (≠ Y121), F152 (= F168), N284 (≠ V301), F312 (≠ V329), G313 (= G330), R318 (= R334), D320 (≠ G336), I321 (≠ V337), A322 (≠ E338), Y362 (≠ F378), F440 (≠ M456), F440 (≠ M456), E441 (≠ S457)

4pz2B Structure of zm aldh2-6 (rf2f) in complex with NAD (see paper)
42% identity, 94% coverage: 23:487/494 of query aligns to 14:482/494 of 4pz2B

query
sites
4pz2B

Y

F

I

I

N

N

G

G

V

S

W

F

T

V

P

D

G

A

D

-

A

V

A

S

A

G

K

R

T

T

F

F

D

D

V

T

L

R

N

D

P

P

A

R

T

T

G

G

E

G

L

V

L

I

A

A

S

S

L

V

P

A

D

E

M

A

G

D

A

K

A

E

E

D

T

V

R

D

A

L

A

A

I

V

D

R

A

A

Y

R

A

A

-

F

-

D

Q

H

P

G

A

E

W

W

A

P

A

R

R

M

P

S

A

G

K

S

E

E

R

R

S

G

Q

R

I

I

L

M

R

A

K

R

W

L

F

A

D

D

L

L

I

V

V

E

A

E

N

H

A

A

D

G

A

E

L

L

A

A

I

L

L

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T

S

A

L

E

D

M

A

G

G

K

K

P

H

F

P

P

A

E

V

A

T

R

R

G

A

-

V

E

D

I

V

L

G

Y

N

A

A

A

G

Y

S

I

L

E

R

W

Y

Y

F

A

A

E

G

E

A

A

A

K

D

R

K

I

I

Y

H

G

G

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E

T

T

I

L

P

K

A

M

P

P

S

G

Q

Q

D

F

K

Q

R

G

M

H

I

-

V

T

I

L

K

R

Q

E

P

P

V

L

G

G

V

V

V

A

G

G

T

V

I
|
I

T
x
I

P
|
P

W
|
W

N
|
N

F

F

P

P

A

S

A

T

M
|
M

I

F

A

A

R

V

K

K

I

V

A

A

P

P

A

A

L

L

A

A

V

A

G

G

C

C

T

A

V

L

V

V

S

V

K
|
K

P

P

A
|
A

E
|
E

Q

Q

T

T

P

P

L

L

T

S

A

A

I

L

A

Y

L

L

A

A

V

Q

L

L

A

A

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K

Q

Q

A

A

G

G

I

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P

P

A

D

G

G

V

V

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I

N

N

L

V

I

V

V

P

G

G

L

F

D

-

G
|
G

P

P

A

T

I

A

G
|
G

R

A

E

A

L

L

C

A

G

S

N

H

D

M

K

D

V

V

R

D

K

M

I

V

S

S

F
|
F

T
|
T

G
|
G

S
|
S

T

T

E

E

V
|
V

G

G

R

R

I

L

L

I

M

M

R

K

Q

A

C

S

A

A

D

E

-

S

Q

N

I

L

K

K

K

P

V

V

S

Y

L

L

E
|
E

L
|
L

G

G

N

K

A

S

P

P

F

L

I

I

V

V

F

F

D

D

A

A

D

D

L

L

D

D

A

M

A

A

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V

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E

G

L

A

A

I

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A

G

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A

K

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Y

F

R

F

N

N

A

K

G

G

Q

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C
|
C

V

V

C

A

A

A

N

S

R

R

L

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Y

Y

I

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Q

Q

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Y

D

D

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F

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L

L

A

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M

A

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D

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M

W

S

V

V

V

G

G

D

D

G

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F

F

R

S

-

D

P

P

G

R

V

A

E

D

I

Q

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G

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P

L

Q

I

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D

D

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K

Q

A

G

Q

L

Y

A

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R

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V

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L

D

S

H

Y

V

I

G

D

D

H

A

G

V

K

A

R

K

E

G

G

A

A

K

T

I

L

L

L

T

T

G

G

K

R

R

P

I

C

-

A

-

P

D

E

G

G

A

K

G

G

T

Y

F

Y

F

I

A

E

P

P

T

T

V

V

L

F

T

T

G

N

V

V

T

K

R

E

D

D

M

M

T

I

V

I

A

A

R

K

E

E

E
|
E

T

I

F
|
F

G

G

P

P

V

V

A

M

P

C

L

L

F

M

R

K

F

F

E

K

T

T

A

V

E

E

D

E

V

A

I

I

T

A

Q

R

A

A

N

N

D

D

T

T

E

R

F

Y

G

G

L

L

A

G

A

A

Y

G

F

V

Y

V

A

T

G

R

D

D

L

L

K

D

K

V

V

A

W

N

R

R

V

V

A

V

E

R

A

S

L

V

E

R

Y

A

G

G

M

V

V

V

G

W

I

V

N

N

T

C

G

Y

L

F

M

A

S

M

S

G

E

S

M

D

A

C

P

P

F

F

G

G

I

R

K

K

Q

M

S

S

G

G

L

F

G

G

R

K

E
x
D

G

E

S

G

R

M

H

H

G

A

A

L

D

D

D

K

Y

Y

L

L

E

A

M

V

K

K

active site: N159 (= N167), K182 (= K190), E258 (= E266), C292 (= C300), E392 (= E397), D469 (≠ E474)
binding nicotinamide-adenine-dinucleotide: I155 (= I163), I156 (≠ T164), P157 (= P165), W158 (= W166), N159 (= N167), M164 (= M172), K182 (= K190), A184 (= A192), E185 (= E193), G215 (= G224), G219 (= G228), F233 (= F242), T234 (= T243), G235 (= G244), S236 (= S245), V239 (= V248), E258 (= E266), L259 (= L267), C292 (= C300), E392 (= E397), F394 (= F399)

4pxlA Structure of zm aldh2-3 (rf2c) in complex with NAD (see paper)
41% identity, 96% coverage: 15:487/494 of query aligns to 6:474/486 of 4pxlA

query
sites
4pxlA

S

T

P

K

L

L

L

F

R

I

D

D

A

G

G

K

Y

F

I

V

N

D

G

A

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V

W

-

T

-

P

-

G

-

D

-

A

-

A

S

A

G

K

K

T

T

F

F

D

E

V

T

L

R

N

D

P

P

A

R

T

T

G

G

E

E

L

V

L

I

A

A

S

S

L

I

P

A

D

E

M

G

G

D

A

K

A

A

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D

T

V

R

D

A

L

A

A

I

V

D

K

A

A

Y

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A

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A

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-

F

-

D

Q

N

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G

A

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W

A

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A

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M

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Y

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I

L

L

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K

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F

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D

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L

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I

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H

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D

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A

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L

L

A

A

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M

A

G

G

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K

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I

D

L

I

Y

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A

G

A

A

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H

I

L

-

L

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W

Y

Y

Y

A

A

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G

E

A

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K

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G

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T

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S

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Q

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M

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G

G

V

V

G

G

T

H

I
|
I

T
x
V

P
|
P

W
|
W

N
|
N

F

Y

P

P

A

T

M

M

I

F

A

F

R

F

K

K

I

V

A

G

P

P

A

A

L

L

A

A

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A

G

G

C

C

T

A

V

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K
|
K

P

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E

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Q

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T

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P

L

L

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A

A

I

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A

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Y

A

A

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H

L

L

A

A

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A

A

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G

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A

A

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G

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V

F

L

N

N

L

V

I

V

V

P

G

G

L

F

D

-

G
|
G

P

P

A

T

I

A

G
|
G

R
x
A

E

A

L

V

C

A

G

A

N

H

D

M

K

D

V

V

R

D

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I

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F
|
F

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T

G
|
G

S
|
S

T

T

E

E

V
|
V

G

G

R

R

I

L

L

V

M

M

R

R

Q

A

C

A

A

A

D

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-

S

Q

N

I

L

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K

K

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V

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S

L

L

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|
E

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|
G

G

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K

A

S

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P

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V

I

I

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F

F

D

D

A

A

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D

L

L

D

D

A

M

A

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N

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L

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N

A

F

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A

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Y

Y

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N

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G

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|
C

V

V

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A

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Y

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Q

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G

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Q

L

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|
K

V

V

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Y

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D

I

A

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K

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G

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T

G

G

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I

C

D

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G

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A

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F

Y

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V

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D

D

M

M

T

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A

A

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|
E

T

I

F
|
F

G

G

P

P

V

V

A

M

P

A

L

L

F

M

R

K

F

F

E

K

T

T

A

V

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D

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V

I

I

T

Q

Q

K

A

A

N

N

D

N

T

T

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R

F

Y

G

G

L

L

A

A

Y

G

F

I

Y

V

A

T

G

K

D

N

L

I

K

D

K

V

V

A

W

N

R

T

V

V

A

S

E

R

A

S

L

I

E

R

Y

A

G

G

M

A

V

I

G

W

I

I

N

N

T

C

G

Y

L

F

M

A

S

F

S

D

E

P

M

D

A

A

P

P

F

F

G

G

I

Y

K

K

Q

M

S

S

G

G

L

F

G

G

R

K

E
x
D

G

M

S

G

R

M

H

D

G

A

A

L

D

D

D

K

Y

Y

L

L

E

Q

M

T

K

K

active site: N154 (= N167), K177 (= K190), E253 (= E266), C287 (= C300), E384 (= E397), D461 (≠ E474)
binding nicotinamide-adenine-dinucleotide: I150 (= I163), V151 (≠ T164), P152 (= P165), W153 (= W166), K177 (= K190), E180 (= E193), G210 (= G224), G214 (= G228), A215 (≠ R229), F228 (= F242), G230 (= G244), S231 (= S245), V234 (= V248), E253 (= E266), G255 (= G268), C287 (= C300), Q334 (≠ G347), K337 (= K350), E384 (= E397), F386 (= F399)

Q56YU0 Aldehyde dehydrogenase family 2 member C4; ALDH1a; Protein REDUCED EPIDERMAL FLUORESCENCE 1; EC 1.2.1.3 from Arabidopsis thaliana (Mouse-ear cress) (see paper)
38% identity, 95% coverage: 23:491/494 of query aligns to 23:493/501 of Q56YU0

query
sites
Q56YU0

Y

F

I

I

N

N

G

G

V

Q

W

F

T

I

P

D

G

A

D

-

A

A

A

S

A

G

K

K

T

T

F

F

D

E

V

T

L

I

N

D

P

P

A

R

T

N

G

G

E

E

L

V

L

I

A

A

S

T

L

I

P

A

D

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M

G

G

D

A

K

A

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E

D

T

V

R

D

A

L

A

A

I

V

D

N

A

A

Y

R

A

Y

A

A

-

F

-

D

Q

H

P

G

A

P

W

W

A

P

A

R

R

M

P

T

A

G

K

F

E

E

R

R

S

A

Q

K

I

L

L

I

R

N

K

K

W

F

F

A

D

D

L

L

I

I

V

E

A

E

N

N

A

I

D

E

A

E

L

L

A

A

A

K

I

L

L

D

T

A

A

V

E

D

M

G

G

G

K

K

P

L

F

F

P

Q

E

L

A

G

R

K

-

Y

G

A

E

D

I

I

L

P

Y

A

A

T

A

A

A

G

Y

H

I

F

E

R

W

Y

Y

N

A

A

E

G

E

A

A

A

K

D

R

K

I

I

Y

H

G

G

E

E

T

T

I

L

P

K

A

M

P

T

S

R

Q

Q

D

S

K

L

R

F

M
x
G

I

Y

V

T

I

L

K

K

Q

E

P

P

V

I

G

G

V

V

G

G

T

N

I

I

T

I

P

P

W

W

N

N

F

F

P

P

A

S

A

I

M

M

I

F

A

A

R

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K

K

I

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A

A

P

P

A

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L

M

A

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A

G

G

C

C

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M

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K

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P

A

A

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L

L

T

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A

A

I

L

A

F

L

Y

A

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L

A

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G

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G

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N

L

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I

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G

G

L

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-

G

G

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A

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A

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K

L

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A

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A

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N

I

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K

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V

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S

L

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E

E

L

L

G

G

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K

A

S

P

P

F

L

I

L

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F

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N

D

D

A

A

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D

L

I

D

D

A

K

A

A

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A

E

D

G

L

A

A

I

L

A

L

S

G

K

C

Y

F

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Y

N

N

A

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G

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C

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V

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L

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K

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A

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D

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V

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G

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D

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F

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G

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D

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I

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G

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L

L

L

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G

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K

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A

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I

D

G

G

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A

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D

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M

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L

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F

F

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K

T

T

A

V

E

E

D

E

V
x
G

I

I

T

K

Q

C

A

A

N

N

D

N

T

T

E

K

F

Y

G

G

L

L

A

A

Y

G

F

I

Y

L

A

S

G

Q

D

D

L

I

K

D

K

L

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I

W

N

R

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V

A

S

E

R

A

S

L

I

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K

Y

A

G

G

M

I

V

I

G

W

I

V

N

N

T

C

G

Y

L

F

M

G

S

F

S

D

E

L

M

D

A

C

P

P

F

Y

G

G

I

Y

K

K

Q

M

S

S

G

G

L

N

G

C

R

R

E

E

G

S

S

G

R

M

H

D

G

A

A

L

D

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D

N

Y

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L

L

E

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M

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K

K

Y

S

L

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C

V

I

M

G152 (≠ M150) mutation to E: In ref1-7; reduced activity on sinapaldehyde.
G416 (≠ V414) mutation to R: In ref1-6; reduced activity on sinapaldehyde.

5x5uA Crystal structure of alpha-ketoglutarate-semialdehyde dehydrogenase (kgsadh) complexed with NAD (see paper)
40% identity, 95% coverage: 24:491/494 of query aligns to 9:474/476 of 5x5uA

query
sites
5x5uA

I

I

N

D

G

G

V

E

W

W

T

V

P

-

G

-

D
|
D

A
|
A

A

S

-
x
G

K

K

T

T

F

I

D

D

V

V

L

V

N

N

P

P

A

A

T

T

G

G

E

K

L

P

L

I

A

G

S

R

L

V

P

A

D

H

M

A

G

G

A

I

A

A

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D

T

L

R

D

A

R

A

A

I

L

D

A

A

A

Y

Q

A

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A

G

Q

F

P

E

A

A

W

W

A

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A

K

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P

A

A

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H

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A

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A

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R

K

K

W

A

F

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A

L

L

I

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V

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A

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N

R

A

A

D

D

A

A

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I

A

A

A

Q

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L

L

M

T

T

A

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E

E

M

Q

G

G

K

K

P

P

F

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P

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A

A

R

R

G

V

E

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I

V

L

L

Y

S

A

A

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D

Y

I

I

I

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W

W

Y

F

A

A

E

D

E

E

A

G

K

R

R

R

I

V

Y

Y

G

G

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T

I

I

V

P

P

A

P

P

R

S

N

Q

L

D

G

K

A

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Q

M

Q

I

T

V

V

I

V

K

K

Q

E

P

P

V

V

G

G

V

P

V

V

G

A

T

A

I

F

T

T

P
|
P

W

W

N
|
N

F

F

P

P

A

V

A

N

M

Q

I

V

A

V

R

R

K

K

I

L

A

S

P

A

A

A

L

L

A

A

V

T

G

G

C

C

T

S

V

F

V

L

S

V

K
|
K

P

A

A

P

E

E

Q

E

T

T

P

P

L

A

T

S

A

P

I

A

A

A

L

L

A

L

V

R

L

A

A

F

E

V

Q

D

A

A

G

G

I

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P

P

A

A

G

G

V

V

F

I

N

G

L

L

I

V

V

Y

G

G

L

-

D

D

G
x
P

P
x
A

A

E

I

I

G
x
S

R

S

E

Y

L

L

C

I

G

P

N

H

D

P

K

V

V

I

R

R

K

K

I

V

S

T

F

F

T

T

G
|
G

S
|
S

T

T

E

P

V
|
V

G

G

R

K

I

Q

L

L

M

A

R

S

Q

L

C

A

A

G

D

L

Q

H

I

M

K

K

K

R

V

A

S

T

L

M

E
|
E

L

L

G

G

N

H

A

A

P

P

F

V

I

I

V

V

F

A

D

E

D

D

A

A

D

D

L

V

D

A

A

L

A

A

V

V

E

K

G

A

A

A

I

G

A

G

S

A

K

K

Y

F

R

R

N

N

A

A

G

G

Q

Q

T

V

C
|
C

V

I

C

S

A

P

N

T

R

R

L

F

Y

L

I

V

Q

H

S

N

G

S

V

I

Y

R

D

D

A

E

F

F

A

T

A

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K

A

L

L

A

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A

K

K

H

V

A

A

E

D

G

M

L

S

K

V

V

G

G

D

N

G

G

F

L

R

E

P

E

G

G

V

T

E

T

I

L

G

G

P

A

L

L

I

A

D

N

E

P

Q
x
R

G
x
R

L

L

A

T

K

A

V

M

E

A

D

S

H

V

V

I

G

D

D

N

A

A

V

R

A

K

K

V

G

G

A

A

K

S

I

I

L

E

T

T

G

G

K

E

R

R

I

I

D

G

G

S

A

E

G

G

T

N

F

F

A

A

P

P

T

T

V

V

L

I

T

A

G

N

V

V

T

P

R

L

D

D

M

A

T

D

V

V

A

F

R

N

E

N

E
|
E

T

P

F
|
F

G

G

P

P

V

V

A

A

P

A

L

I

F

R

R

G

F

F

E

D

T

K

A

L

E

E

D

E

V

A

I

I

T

A

Q

E

A

A

N

N

D

R

T

L

E

P

F

F

G

G

L

L

A

A

A

G

Y

Y

F

A

Y

F

A

T

G

R

D

S

L

F

K

A

K

N

V

V

W

H

R

L

V

L

A

T

E

Q

A

R

L

L

E

E

Y

V

G

G

M

M

V

L

G

W

I

I

N

N

T

Q

G

P

L

A

M

T

S

P

S

W

E

P

M

E

A

M

P

P

F

F

G

G

I

V

K

K

Q

D

S

S

G

G

L

Y

G

G

R

S

E
|
E

G

G

S

G

R

P

H

E

G

A

A

L

D

E

D

P

Y

Y

L

L

E

V

M

T

K

K

Y

S

L

V

C

T

I

V

active site: N151 (= N167), K174 (= K190), E249 (= E266), C283 (= C300), E380 (= E397), E457 (= E474)
binding glycerol: D15 (= D32), A16 (= A33), A17 (= A34), G19 (vs. gap)
binding nicotinamide-adenine-dinucleotide: P149 (= P165), P207 (≠ G224), A208 (≠ P225), S211 (≠ G228), G227 (= G244), S228 (= S245), V231 (= V248), R329 (≠ Q346), R330 (≠ G347), E380 (= E397), F382 (= F399)

5x5tA Crystal structure of alpha-ketoglutarate semialdehyde dehydrogenase (kgsadh) from azospirillum brasilense (see paper)
40% identity, 95% coverage: 24:491/494 of query aligns to 9:474/476 of 5x5tA

query
sites
5x5tA

I

I

N

D

G

G

V

E

W

W

T

V

P

-

G

-

D

D

A

A

A

S

-

G

K

K

T

T

F

I

D

D

V

V

L

V

N

N

P

P

A

A

T

T

G

G

E

K

L

P

L

I

A

G

S

R

L

V

P

A

D

H

M

A

G

G

A

I

A

A

E

D

T

L

R

D

A

R

A

A

I

L

D

A

A

A

Y

Q

A

S

A

G

Q

F

P

E

A

A

W

W

A

R

A

K

R

V

P

P

A

A

K

H

E

E

R

R

S

A

Q

A

I

T

L

M

R

R

K

K

W

A

F

A

D

A

L

L

I

V

V

R

A

E

N

R

A

A

D

D

A

A

L

I

A

A

A

Q

I

L

L

M

T

T

A

Q

E

E

M

Q

G

G

K

K

P

P

F

L

P

T

E

E

A

A

R

R

G

V

E

E

I

V

L

L

Y

S

A

A

A

D

Y

I

I

I

E

E

W

W

Y

F

A

A

E

D

E

E

A

G

K

R

R

R

I

V

Y

Y

G

G

E

R

T

I

I

V

P

P

A

P

P

R

S

N

Q

L

D

G

K

A

R

Q

M

Q

I

T

V

V

I

V

K

K

Q

E

P

P

V

V

G

G

V

P

V

V

G

A

T

A

I

F

T

T

P

P

W

W

N
|
N

F

F

P

P

A

V

A

N

M

Q

I

V

A

V

R

R

K

K

I

L

A

S

P

A

A

A

L

L

A

A

V

T

G

G

C

C

T

S

V

F

V

L

S

V

K
|
K

P

A

A

P

E

E

Q

E

T

T

P

P

L

A

T

S

A

P

I

A

A

A

L

L

A

L

V

R

L

A

A

F

E

V

Q

D

A

A

G

G

I

V

P

P

A

A

G

G

V

V

F

I

N

G

L

L

I

V

V

Y

G

G

L

-

D

D

G

P

P

A

A

E

I

I

G

S

R

S

E

Y

L

L

C

I

G

P

N

H

D

P

K

V

V

I

R

R

K

K

I

V

S

T

F

F

T

T

G

G

S

S

T

T

E

P

V

V

G

G

R

K

I

Q

L

L

M
x
A

R

S

Q

L

C

A

A

G

D

L

Q

H

I

M

K

K

K

R

V

A

S

T

L

M

E
|
E

L

L

G

G

N

H

A

A

P

P

F

V

I

I

V

V

F

A

D

E

D

D

A

A

D

D

L

V

D

A

A

L

A

A

V

V

E

K

G

A

A

A

I

G

A

G

S

A

K

K

Y

F

R

R

N

N

A

A

G

G

Q

Q

T

V

C
|
C

V

I

C

S

A

P

N

T

R

R

L

F

Y

L

I

V

Q

H

S

N

G

S

V

I

Y

R

D

D

A

E

F

F

A

T

A

R

K

A

L

L

A

V

A

K

K

H

V

A

A

E

D

G

M

L

S

K

V

V

G

G

D

N

G

G

F

L

R

E

P

E

G

G

V

T

E

T

I

L

G

G

P

A

L

L

I

A

D

N

E

P

Q

R

G

R

L

L

A

T

K

A

V

M

E

A

D

S

H

V

V

I

G

D

D

N

A

A

V

R

A

K

K

V

G

G

A

A

K

S

I

I

L

E

T

T

G

G

K

E

R

R

I

I

D

G

G

S

A

E

G

G

T

N

F

F

A

A

P

P

T

T

V

V

L

I

T

A

G

N

V

V

T

P

R

L

D

D

M

A

T

D

V

V

A

F

R

N

E

N

E
|
E

T

P

F

F

G

G

P

P

V

V

A

A

P

A

L

I

F

R

R

G

F

F

E

D

T

K

A

L

E

E

D

E

V

A

I

I

T

A

Q

E

A

A

N

N

D

R

T

L

E

P

F

F

G

G

L

L

A

A

A

G

Y

Y

F

A

Y

F

A

T

G

R

D

S

L

F

K

A

K

N

V

V

W

H

R

L

V

L

A

T

E

Q

A

R

L

L

E

E

Y

V

G

G

M

M

V

L

G

W

I

I

N

N

T

Q

G

P

L

A

M

T

S

P

S

W

E

P

M

E

A

M

P

P

F

F

G

G

I

V

K

K

Q

D

S

S

G

G

L
x
Y

G

G

R

S

E
|
E

G

G

S

G

R

P

H

E

G

A

A

L

D

E

D

P

Y

Y

L

L

E

V

M

T

K

K

Y

S

L

V

C

T

I

V

active site: N151 (= N167), K174 (= K190), E249 (= E266), C283 (= C300), E380 (= E397), E457 (= E474)
binding glycerol: A236 (≠ M253), Y454 (≠ L471)

6b5hA Aldh1a2 liganded with NAD and 1-(4-cyanophenyl)-n-(3-fluorophenyl)-3- [4-(methylsulfonyl)phenyl]-1h-pyrazole-4-carboxamide (compound cm121) (see paper)
39% identity, 95% coverage: 23:491/494 of query aligns to 15:485/492 of 6b5hA

query
sites
6b5hA

Y

F

I

I

N

N

G

N

V

E

W

W

T

Q

P

N

G

S

D

E

A

S

A

G

A

-

K

R

T

V

F

F

D

P

V

V

L

Y

N

N

P

P

A

A

T

T

G

G

E

E

L

Q

L

V

A

C

S

E

L

V

P

Q

D

E

M

A

G

D

A

K

A

A

E

D

T

I

R

D

A

K

A

A

I

V

D

Q

A

A

-

R

-

L

-

A

Y

F

A

S

A

L

Q

G

P

S

A

V

W

W

A

R

R

M

P

D

A

A

K

S

E

E

R

R

S

G

Q

R

I

L

L

L

R

D

K

K

W

L

F

A

D

D

L

L

I

V

V

E

A

R

N

D

A

R

D

A

A

V

L

L

A

A

A

T

I

M

L

E

T

S

A

L

E

N

M

G

G

G

K

K

P

P

F

F

P

L

E

Q

A

A

-

F

R

Y

G
x
V

E

D

I

L

L

Q

Y
x
G

A

V

A

I

A

K

Y

T

I

F

E

R

W

Y

Y

Y

A

A

E

G

E

W

A

A

K

D

R

K

I

I

Y

H

G

G

E

M

T

T

I

I

P

P

A

V

P

D

S

G

Q

-

D

D

K

Y

R

F

M

T

I

F

V

T

I

R

K

H

Q

E

P

P

V

I

G

G

V

V

V

C

G

G

T

Q

I
|
I

T
x
I

P

P

W
|
W

N
|
N

F
|
F

P

P

A

L

M

M

I

F

A

A

R
x
W

K

K

I

I

A

A

P

P

A

A

L

L

A

C

V

C

G

G

C

N

T

T

V

V

S

I

K
|
K

P

P

A

A

E

E

Q

Q

T

T

P

P

L

L

T

S

A

A

I

L

A

Y

L

M

A

G

V

A

L

L

A

I

E

K

Q

E

A

A

G

G

I

F

P

P

A

P

G

G

V

V

F

I

N

N

L

I

I

L

V

P

G

G

L

Y

D

-

G
|
G

P

P

A

T

I

A

G
|
G

R

A

E

A

L

I

C

A

G

S

N

H

D

I

K

G

V

I

R

D

K

K

I

I

S

A

F
|
F

T
|
T

G
|
G

S
|
S

T

T

E

E

V
|
V

G

G

R

K

I

L

L

I

M

Q

R

E

Q

A

C

A

A

G

-

R

D

S

Q

N

I

L

K

K

K

R

V

V

S

T

L

L

E
|
E

L
|
L

G

G

N

K

A

S

P

P

F

N

I

I

V

I

F

F

D

A

D

D

A

A

D

D

L

L

D

D

A

Y

A

A

V

V

E

E

G

Q

A

A

I

H

A
x
Q

S

G

K

V

Y

F

R
x
F

N

N

A

Q

G

G

Q

Q

T

C

C
|
C

V
x
T

C

A

A

G

N

S

R

R

L

I

Y

F

I

V

Q

E

S

E

G

S

V

I

Y

Y

D

E

A

E

F

F

A

V

A

R

K

R

L

S

A

V

A

E

K

R

V

A

A

K

D

R

M

R

S

V

V

V

G

G

D

S

G

P

F

F

R

D

P

P

G

T

V

T

E

E

I

Q

G

G

P

P

L

Q

I

I

D

D

E

K

Q

K

G

Q

L

Y

A

N

K

K

V

I

E

L

D

E

H

L

V

I

G

Q

D

S

A

G

V

V

A

A

K

E

G

G

A

A

K

K

I

L

L

E

T

C

G

G

K

K

R

G

I

L

D

G

G

R

A

K

G

G

T

F

F

F

F

I

A

E

P

P

T

T

V

V

L

F

T

S

G

N

V

V

T

T

R

D

D

D

M

M

T

R

V

I

A

A

R

K

E

E

T

I

F
|
F

G

G

P

P

V

V

A

Q

P

E

L

I

F

L

R

R

F

F

E

K

T

T

A

M

E

D

D

E

V

V

I

I

T

E

Q

R

A

A

N

N

D

N

T

S

E

D

F

F

G

G

L

L

A

V

A

A

Y

A

F

V

Y

F

A

T

G

N

D

D

L

I

K

N

K

K

V

A

W

L

R

T

V

V

A

S

E

S

A

A

L

M

E

Q

Y

A

G

G

M

T

V

V

G

W

I

I

N

N

T

C

G

Y

L
x
N

M

A

S
x
L

S
x
N

E

A

M

Q

A

S

P

P

F
|
F

G

G

I

F

K

K

Q

M

S

S

G

G

L

N

G

G

R

R

E
|
E

G

M

S

G

R

E

H

F

G

G

A

L

D

R

D

E

Y

Y

L

S

E

E

M

V

K

K

Y

T

L

V

C

T

I

V

active site: N161 (= N167), E260 (= E266), C294 (= C300), E468 (= E474)
binding 1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide: V112 (≠ G117), G116 (≠ Y121), F162 (= F168), W169 (≠ R175), Q284 (≠ A290), F288 (≠ R294), T295 (≠ V301), N449 (≠ L455), L451 (≠ S457), N452 (≠ S458), F457 (= F463)
binding nicotinamide-adenine-dinucleotide: I157 (= I163), I158 (≠ T164), W160 (= W166), N161 (= N167), K184 (= K190), G217 (= G224), G221 (= G228), F235 (= F242), T236 (= T243), G237 (= G244), S238 (= S245), V241 (= V248), E260 (= E266), L261 (= L267), C294 (= C300), F393 (= F399)

6b5gA Aldh1a2 liganded with NAD and (3-ethoxythiophen-2-yl){4-[4-nitro-3- (pyrrolidin-1-yl)phenyl]piperazin-1-yl}methanone (compound 6-118) (see paper)
39% identity, 95% coverage: 23:491/494 of query aligns to 15:485/492 of 6b5gA

query
sites
6b5gA

Y

F

I

I

N

N

G

N

V

E

W

W

T

Q

P

N

G

S

D

E

A

S

A

G

A

-

K

R

T

V

F

F

D

P

V

V

L

Y

N

N

P

P

A

A

T

T

G

G

E

E

L

Q

L

V

A

C

S

E

L

V

P

Q

D

E

M

A

G

D

A

K

A

A

E

D

T

I

R

D

A

K

A

A

I

V

D

Q

A

A

-

R

-

L

-

A

Y

F

A

S

A

L

Q

G

P

S

A

V

W

W

A

R

R

M

P

D

A

A

K

S

E

E

R

R

S

G

Q

R

I

L

L

L

R

D

K

K

W

L

F

A

D

D

L

L

I

V

V

E

A

R

N

D

A

R

D

A

A

V

L

L

A

A

A

T

I

M

L

E

T

S

A

L

E

N

M

G

G

G

K

K

P

P

F

F

P

L

E

Q

A

A

-

F

R

Y

G

V

E

D

I

L

L

Q

Y

G

A

V

A

I

A

K

Y

T

I

F

E

R

W

Y

Y

Y

A

A

E

G

E

W

A

A

K

D

R

K

I

I

Y

H

G

G

E

M

T

T

I

I

P

P

A

V

P

D

S

G

Q

-

D

D

K

Y

R

F

M

T

I

F

V

T

I

R

K

H

Q

E

P

P

V

I

G

G

V

V

V

C

G

G

T

Q

I
|
I

T
x
I

P
|
P

W
|
W

N
|
N

F
|
F

P

P

A

L

A
x
L

M
|
M

I

F

A

A

R
x
W

K

K

I

I

A

A

P

P

A

A

L

L

A

C

V

C

G

G

C

N

T

T

V

V

S

I

K
|
K

P

P

A

A

E
|
E

Q

Q

T

T

P

P

L

L

T

S

A

A

I

L

A

Y

L

M

A

G

V

A

L

L

A

I

E

K

Q

E

A

A

G

G

I

F

P

P

A

P

G

G

V

V

F

I

N

N

L

I

I

L

V

P

G

G

L

Y

D

-

G
|
G

P

P

A

T

I

A

G
|
G

R

A

E

A

L

I

C

A

G

S

N

H

D

I

K

G

V

I

R

D

K

K

I

I

S

A

F
|
F

T
|
T

G
|
G

S
|
S

T

T

E

E

V
|
V

G

G

R

K

I

L

L

I

M

Q

R

E

Q

A

C

A

A

G

-

R

D

S

Q

N

I

L

K

K

K

R

V

V

S

T

L

L

E
|
E

L
|
L

G

G

N

K

A

S

P

P

F

N

I

I

V

I

F

F

D

A

D

D

A

A

D

D

L

L

D

D

A

Y

A

A

V

V

E

E

G

Q

A

A

I

H

A

Q

S

G

K

V

Y

F

R
x
F

N

N

A

Q

G

G

Q

Q

T
x
C

C
|
C

V
x
T

C

A

A

G

N

S

R

R

L

I

Y

F

I

V

Q

E

S

E

G

S

V

I

Y

Y

D

E

A

E

F

F

A

V

A

R

K

R

L

S

A

V

A

E

K

R

V

A

A

K

D

R

M

R

S

V

V

V

G

G

D

S

G

P

F

F

R

D

P

P

G

T

V

T

E

E

I

Q

G

G

P

P

L

Q

I

I

D

D

E

K

Q

K

G

Q

L

Y

A

N

K

K

V

I

E

L

D

E

H

L

V

I

G

Q

D

S

A

G

V

V

A

A

K

E

G

G

A

A

K

K

I

L

L

E

T

C

G

G

K

K

R

G

I

L

D

G

G

R

A

K

G

G

T

F

F

F

F

I

A

E

P

P

T

T

V

V

L

F

T

S

G

N

V

V

T

T

R

D

D

D

M

M

T

R

V

I

A

A

R

K

E

E

E
|
E

T

I

F
|
F

G

G

P

P

V

V

A

Q

P

E

L

I

F

L

R

R

F

F

E

K

T

T

A

M

E

D

D

E

V

V

I

I

T

E

Q

R

A

A

N

N

D

N

T

S

E

D

F

F

G

G

L

L

A

V

A

A

Y

A

F

V

Y

F

A

T

G

N

D

D

L

I

K

N

K

K

V

A

W

L

R

T

V

V

A

S

E

S

A

A

L

M

E

Q

Y

A

G

G

M

T

V

V

G

W

I

I

N

N

T

C

G

Y

L
x
N

M

A

S
x
L

S

N

E

A

M

Q

A

S

P

P

F

F

G

G

I

F

K

K

Q

M

S

S

G

G

L

N

G

G

R

R

E
|
E

G

M

S

G

R

E

H

F

G

G

A

L

D

R

D

E

Y

Y

L

S

E

E

M

V

K

K

Y

T

L

V

C

T

I

V

active site: N161 (= N167), E260 (= E266), C294 (= C300), E468 (= E474)
binding (3-ethoxythiophen-2-yl){4-[4-nitro-3-(pyrrolidin-1-yl)phenyl]piperazin-1-yl}methanone: F162 (= F168), L165 (≠ A171), W169 (≠ R175), F288 (≠ R294), C293 (≠ T299), C294 (= C300), T295 (≠ V301), N449 (≠ L455), L451 (≠ S457)
binding nicotinamide-adenine-dinucleotide: I157 (= I163), I158 (≠ T164), P159 (= P165), W160 (= W166), N161 (= N167), M166 (= M172), K184 (= K190), E187 (= E193), G217 (= G224), G221 (= G228), F235 (= F242), T236 (= T243), G237 (= G244), S238 (= S245), V241 (= V248), E260 (= E266), L261 (= L267), C294 (= C300), E391 (= E397), F393 (= F399)

6aljA Aldh1a2 liganded with NAD and compound win18,446 (see paper)
39% identity, 95% coverage: 23:491/494 of query aligns to 15:485/492 of 6aljA

query
sites
6aljA

Y

F

I

I

N

N

G

N

V

E

W

W

T

Q

P

N

G

S

D

E

A

S

A

G

A

-

K

R

T

V

F

F

D

P

V

V

L

Y

N

N

P

P

A

A

T

T

G

G

E

E

L

Q

L

V

A

C

S

E

L

V

P

Q

D

E

M

A

G

D

A

K

A

A

E

D

T

I

R

D

A

K

A

A

I

V

D

Q

A

A

-

R

-

L

-

A

Y

F

A

S

A

L

Q

G

P

S

A

V

W

W

A

R

R

M

P

D

A

A

K

S

E

E

R

R

S

G

Q

R

I

L

L

L

R

D

K

K

W

L

F

A

D

D

L

L

I

V

V

E

A

R

N

D

A

R

D

A

A

V

L

L

A

A

A

T

I

M

L

E

T

S

A

L

E

N

M

G

G

G

K

K

P

P

F

F

P

L

E

Q

A

A

-

F

R

Y

G

V

E

D

I

L

L

Q

Y
x
G

A

V

A

I

A

K

Y

T

I

F

E

R

W

Y

Y

Y

A

A

E

G

E

W

A

A

K

D

R

K

I

I

Y

H

G

G

E

M

T

T

I

I

P

P

A

V

P

D

S

G

Q

-

D

D

K

Y

R

F

M

T

I

F

V

T

I

R

K

H

Q

E

P

P

V

I

G

G

V

V

V

C

G

G

T

Q

I
|
I

T
x
I

P
|
P

W
|
W

N
|
N

F
|
F

P

P

A

L

A
x
L

M
|
M

I

F

A

A

R
x
W

K

K

I

I

A

A

P

P

A

A

L

L

A

C

V

C

G

G

C

N

T

T

V

V

S

I

K
|
K

P

P

A

A

E
|
E

Q

Q

T

T

P

P

L

L

T

S

A

A

I

L

A

Y

L

M

A

G

V

A

L

L

A

I

E

K

Q

E

A

A

G

G

I

F

P

P

A

P

G

G

V

V

F

I

N

N

L

I

I

L

V

P

G

G

L

Y

D

-

G
|
G

P

P

A

T

I

A

G
|
G

R

A

E

A

L

I

C

A

G

S

N

H

D

I

K

G

V

I

R

D

K

K

I

I

S

A

F
|
F

T

T

G
|
G

S
|
S

T

T

E

E

V
|
V

G

G

R

K

I

L

L

I

M

Q

R

E

Q

A

C

A

A

G

-

R

D

S

Q

N

I

L

K

K

K

R

V

V

S

T

L

L

E
|
E

L

L

G

G

N

K

A

S

P

P

F

N

I

I

V

I

F

F

D

A

D

D

A

A

D

D

L

L

D

D

A

Y

A

A

V

V

E

E

G

Q

A

A

I

H

A

Q

S

G

K

V

Y

F

R

F

N

N

A

Q

G

G

Q

Q

T
x
C

C
|
C

V

T

C

A

A

G

N

S

R

R

L

I

Y

F

I

V

Q

E

S

E

G

S

V

I

Y

Y

D

E

A

E

F

F

A

V

A

R

K

R

L

S

A

V

A

E

K

R

V

A

A

K

D

R

M

R

S

V

V

V

G

G

D

S

G

P

F

F

R

D

P

P

G

T

V

T

E

E

I

Q

G

G

P

P

L

Q

I

I

D

D

E

K

Q

K

G
x
Q

L

Y

A

N

K
|
K

V

I

E

L

D

E

H

L

V

I

G

Q

D

S

A

G

V

V

A

A

K

E

G

G

A

A

K

K

I

L

L

E

T

C

G

G

K

K

R

G

I

L

D

G

G

R

A

K

G

G

T

F

F

F

F

I

A

E

P

P

T

T

V

V

L

F

T

S

G

N

V

V

T

T

R

D

D

D

M

M

T

R

V

I

A

A

R

K

E

E

E
|
E

T

I

F
|
F

G

G

P

P

V

V

A

Q

P

E

L

I

F

L

R

R

F

F

E

K

T

T

A

M

E

D

D

E

V

V

I

I

T

E

Q

R

A

A

N

N

D

N

T

S

E

D

F

F

G

G

L

L

A

V

A

A

Y

A

F

V

Y

F

A

T

G

N

D

D

L

I

K

N

K

K

V

A

W

L

R

T

V

V

A

S

E

S

A

A

L

M

E

Q

Y

A

G

G

M

T

V

V

G

W

I

I

N

N

T

C

G

Y

L

N

M

A

S
x
L

S
x
N

E
x
A

M

Q

A

S

P

P

F

F

G

G

I

F

K

K

Q

M

S

S

G

G

L

N

G

G

R

R

E
|
E

G

M

S

G

R

E

H

F

G

G

A

L

D

R

D

E

Y

Y

L

S

E

E

M

V

K

K

Y

T

L

V

C

T

I

V

active site: N161 (= N167), E260 (= E266), C294 (= C300), E468 (= E474)
binding N,N'-(octane-1,8-diyl)bis(2,2-dichloroacetamide): G116 (≠ Y121), F162 (= F168), L165 (≠ A171), M166 (= M172), W169 (≠ R175), E260 (= E266), C293 (≠ T299), C294 (= C300), L451 (≠ S457), N452 (≠ S458), A453 (≠ E459)
binding nicotinamide-adenine-dinucleotide: I157 (= I163), I158 (≠ T164), P159 (= P165), W160 (= W166), N161 (= N167), K184 (= K190), E187 (= E193), G217 (= G224), G221 (= G228), F235 (= F242), G237 (= G244), S238 (= S245), V241 (= V248), Q341 (≠ G347), K344 (= K350), E391 (= E397), F393 (= F399)

Query Sequence

>WP_011423489.1 NCBI__GCF_000092045.1:WP_011423489.1
MAFTTALTRHVAFSSPLLRDAGYINGVWTPGDAAAKTFDVLNPATGELLASLPDMGAAET
RAAIDAAYAAQPAWAARPAKERSQILRKWFDLIVANADALAAILTAEMGKPFPEARGEIL
YAAAYIEWYAEEAKRIYGETIPAPSQDKRMIVIKQPVGVVGTITPWNFPAAMIARKIAPA
LAVGCTVVSKPAEQTPLTAIALAVLAEQAGIPAGVFNLIVGLDGPAIGRELCGNDKVRKI
SFTGSTEVGRILMRQCADQIKKVSLELGGNAPFIVFDDADLDAAVEGAIASKYRNAGQTC
VCANRLYIQSGVYDAFAAKLAAKVADMSVGDGFRPGVEIGPLIDEQGLAKVEDHVGDAVA
KGAKILTGGKRIDGAGTFFAPTVLTGVTRDMTVAREETFGPVAPLFRFETAEDVITQAND
TEFGLAAYFYAGDLKKVWRVAEALEYGMVGINTGLMSSEMAPFGGIKQSGLGREGSRHGA
DDYLEMKYLCIGGL

Or try a new SitesBLAST search

SitesBLAST's Database

SitesBLAST's database includes (1) SwissProt entries with experimentally-supported functional features; and (2) protein structures with bound ligands, from the BioLip database.

by Morgan Price, Arkin group
Lawrence Berkeley National Laboratory