SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing 200847 FitnessBrowser__MR1:200847 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)

Q9I5I6 NAD-dependent L-serine dehydrogenase; L-serine 3-dehydrogenase (NAD(+)); EC 1.1.1.387 from Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1) (see paper)
57% identity, 100% coverage: 1:299/300 of query aligns to 1:296/298 of Q9I5I6

query
sites
Q9I5I6

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2:31 (vs. 2:31, 67% identical) binding
P66 (= P66) binding
T96 (= T99) binding ; mutation to A: Almost abolished activity.
S122 (= S125) mutation to A: Strongly reduced activity.
K171 (= K174) active site
N175 (= N178) mutation to A: Strongly reduced activity.
W214 (= W217) mutation to A: Almost abolished activity.
Y219 (= Y222) mutation to A: Strongly reduced activity.
K246 (= K249) binding ; mutation to A: Almost abolished activity.
D247 (= D250) mutation to A: Almost abolished activity.

3q3cA Crystal structure of a serine dehydrogenase from pseudomonas aeruginosa pao1 in complex with NAD (see paper)
57% identity, 98% coverage: 4:297/300 of query aligns to 3:292/294 of 3q3cA

query
sites
3q3cA

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A

A

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I

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L

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x
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Y

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P

binding nicotinamide-adenine-dinucleotide: I6 (= I7), G7 (= G8), L8 (= L9), G9 (= G10), H10 (≠ N11), M11 (= M12), F29 (= F30), D30 (= D31), L31 (= L32), V32 (= V33), M63 (= M64), L64 (= L65), P65 (= P66), L73 (= L74), T94 (= T99), V119 (= V124), G121 (= G126), K169 (= K174), F237 (= F242), L241 (= L246), K244 (= K249)

3obbA Crystal structure of a possible 3-hydroxyisobutyrate dehydrogenase from pseudomonas aeruginosa pao1 (see paper)
57% identity, 99% coverage: 1:297/300 of query aligns to 1:293/295 of 3obbA

query
sites
3obbA

M

M

S

K

T

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V

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A

A

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F

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I

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L

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M

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G

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A

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M

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N

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L

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K

A

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F

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P

binding 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid: V120 (= V124), S121 (= S125), G122 (= G126), G123 (= G127), K170 (= K174), N174 (= N178), W213 (= W217), Y218 (= Y222), G237 (= G241), F238 (= F242)

P29266 3-hydroxyisobutyrate dehydrogenase, mitochondrial; HIBADH; EC 1.1.1.31 from Rattus norvegicus (Rat) (see paper)
45% identity, 97% coverage: 2:293/300 of query aligns to 39:327/335 of P29266

query
sites
P29266

S

T

T

P

V

V

A

G

F

F

I

I

G

G

L

L

G

G

N

N

M

M

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A

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D

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A

A

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D

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I

I

I

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A

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H

N

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K

I

N

E

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Y

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G

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A

G

-

S

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E

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N

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G

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I

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A

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D

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M

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D

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A

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P

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G

A

A

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A

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A

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A

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A

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Q

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N

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Y

A

C

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G

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G

A

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G

G

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Q

I

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A

A

K
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K

I

I

C

C

N

N

N
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N

M

M

L

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A

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L

S

M

M

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I

G

G

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E

A

A

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G

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Y

Y

N

N

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P

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M

E

D

N

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Y

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Q

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F

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K

D

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E

D

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A

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K

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T

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A

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L

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M

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Q

D68 (= D31) mutation to R: Decrease of activity with NAD, increase of activity with NADP.
K208 (= K174) mutation K->A,H,N,R: Complete loss of activity.
N212 (= N178) mutation to Q: Decrease in activity.

P31937 3-hydroxyisobutyrate dehydrogenase, mitochondrial; HIBADH; EC 1.1.1.31 from Homo sapiens (Human) (see paper)
45% identity, 97% coverage: 2:293/300 of query aligns to 40:328/336 of P31937

query
sites
P31937

S
x
T

T
x
P

V
|
V

A
x
G

F
|
F

I
|
I

G
|
G

L
|
L

G
|
G

N
|
N

M
|
M

G
|
G

G
x
N

P
|
P

M
|
M

A
|
A

A
x
K

N
|
N

L
|
L

L
x
M

K
|
K

A
x
H

G
|
G

M
x
Y

T
x
P

V
x
L

R
x
I

V
x
I

F
x
Y

D

D

L

V

V

F

H

P

T

D

A

A

M

C

Q

K

T

E

L

F

A

Q

E

D

Q

A

G

G

A

E

L

Q

V

V

S

V

S

S

T

S

A

P

C

A

G

D

A

V

A

A

A

E

G

K

A

A

N

D

V

R

V

I

I

I

T

T

M

M

L
|
L

P
|
P

A

T

G

S

K

I

H
x
N

V

A

K

I

N

E

L

A

Y

Y

L

S

G

G

S

A

G

-

S

-

E

-

K

N

G

G

L

I

L

L

D

K

V

K

V

V

A

K

S

K

D

G

T

S

L

L

I

I

D

D

C

S

S

S

T
|
T

I

I

D

D

A

P

Q

A

S

V

A

S

Q

K

L

E

V

L

A

A

T

K

Q

E

A

V

A

E

K

K

N

M

G

G

L

A

E

V

F

F

M

M

D

D

A

A

P

P

V

V

S

S

G

G

T

V

S

G

G

A

A

A

A

R

A

S

G

G

T

N

L

L

T

T

F

F

I

M

C

V

G

G

S

V

D

E

T

D

A

E

F

F

E

A

R

A

A

A

Q

Q

P

E

V

L

L

L

N

G

A

C

M

M

G

G

K

S

N

N

I

V

F

V

H

Y

A

C

G

G

G

A

P

V

G

G

A

T

G

G

Q

Q

I

A

A

A

K

K

I

I

C

C

N

N

M

M

L

L

S

A

V

I

L

S

M

M

V

I

G

G

T

T

S

A

E

E

A

A

L

M

Q

N

M

L

G

G

I

I

D

R

H

L

G

G

L

L

D

D

P

P

K

K

V

L

L

L

S

A

N

K

I

I

M

L

K

N

V

M

S

S

G

G

G

R

N

C

W

W

T

S

L

S

E

D

K

T

Y

Y

N

N

P

P

C

V

P

P

G

G

V

V

M

M

E

D

N

G

V

V

P

P

S

S

S

A

K

N

G

N

Y

Y

Q

Q

G

G

F

F

M

G

V

T

D

T

L

L

M

M

V

A

K
|
K

D

D

L

L

G

G

L

L

S

A

F

Q

E

D

A

S

A

A

L

T

L

S

S

T

N

K

S

S

S

P

T

I

P

L

M

L

G

G

A

S

L

L

A

A

R

H

S

Q

L

I

Y

Y

V

R

S

M

H

M

A

C

R

A

Q

K

G

G

N

Y

G

S

H

K

R

K

D

D

F

F

S

S

I

V

F

F

E

Q

40:68 (vs. 2:30, 55% identical) binding
LP 103:104 (= LP 65:66) binding
N108 (≠ H70) binding
T134 (= T99) binding
K284 (= K249) binding

Sites not aligning to the query:

1:36 modified: transit peptide, Mitochondrion

2i9pB Crystal structure of human hydroxyisobutyrate dehydrogenase complexed with NAD+
46% identity, 97% coverage: 4:293/300 of query aligns to 3:289/296 of 2i9pB

query
sites
2i9pB

V

V

A

G

F

F

I
|
I

G
|
G

L
|
L

G
|
G

N
|
N

M
|
M

G

G

G

N

P

P

M

M

A

A

A

K

N

N

L

L

L

M

K

K

A

H

G

G

M

Y

T

P

V

L

R

I

V

I

F
x
Y

D
|
D

L
x
V

V
x
F

H

P

T

D

A

A

M

C

Q

K

T

E

L

F

A

Q

E

D

Q

A

G

G

A

E

L

Q

V

V

S

V

S

S

T

S

A

P

C

A

G

D

A

V

A

A

A

E

G

K

A

A

N

D

V

R

V

I

I

I

T

T

M
|
M

L
|
L

P
|
P

A

T

G

S

K

I

H
x
N

V

A

K

I

N

E

L
x
A

Y

Y

L

S

G

G

S

A

G

-

S

-

E

-

K

N

G

G

L

I

L

L

D

K

V

K

V

V

A

K

S

K

D

G

T

S

L

L

I

I

D

D

C

S

S
|
S

T
|
T

I

I

D

D

A

P

Q

A

S

V

A

S

Q

K

L

E

V

L

A

A

T

K

Q

E

A

V

A

E

K

K

N

M

G

G

L

A

E

V

F

F

M

M

D

D

A

A

P

P

V
|
V

S

S

G
|
G

T

V

S

G

G

A

A

A

A

R

A

S

G

G

T

N

L

L

T

T

F

F

I

M

C

V

G

G

S

V

D

E

T

D

A

E

F

F

E

A

R

A

A

A

Q

Q

P

E

V

L

L

L

N

G

A

C

M

M

G

G

K

S

N

N

I

V

F

V

H

Y

A

C

G

G

G

A

P

V

G

G

A

T

G

G

Q

Q

I

A

A

A

K
|
K

I

I

C

C

N

N

M

M

L

L

S

A

V

I

L

S

M

M

V

I

G

G

T

T

S

A

E

E

A

A

L

M

Q

N

M

L

G

G

I

I

D

R

H

L

G

G

L

L

D

D

P

P

K

K

V

L

L

L

S

A

N

K

I

I

M

L

K

N

V

M

S

S

G

G

G

R

N

C

W

W

T

S

L

S

E

D

K

T

Y

Y

N

N

P

P

C

V

P

P

G

G

V

V

M

M

E

D

N

G

V

V

P

P

S

S

S

A

K

N

G

N

Y

Y

Q

Q

G

G

F
|
F

M

G

V

T

D

T

L
|
L

M

M

V

A

K
|
K

D
|
D

L

L

G

G

L

L

S

A

F

Q

E

D

A

S

A

A

L

T

L

S

S

T

N

K

S

S

S

P

T

I

P

L

M

L

G

G

A

S

L

L

A

A

R

H

S

Q

L

I

Y

Y

V

R

S

M

H

M

A

C

R

A

Q

K

G

G

N

Y

G

S

H

K

R

K

D

D

F

F

S

S

I

V

F

F

E

Q

binding nicotinamide-adenine-dinucleotide: I6 (= I7), G7 (= G8), L8 (= L9), G9 (= G10), N10 (= N11), M11 (= M12), Y29 (≠ F30), D30 (= D31), V31 (≠ L32), F32 (≠ V33), M63 (= M64), L64 (= L65), P65 (= P66), N69 (≠ H70), A73 (≠ L74), S94 (= S98), T95 (= T99), V120 (= V124), G122 (= G126), G123 (= G127), K170 (= K174), F238 (= F242), L242 (= L246), K245 (= K249), D246 (= D250)

5y8oB Mycobacterium tuberculosis 3-hydroxyisobutyrate dehydrogenase (mthibadh) + NAD + 3-hydroxy propionate (3-hp) (see paper)
40% identity, 98% coverage: 1:295/300 of query aligns to 2:289/291 of 5y8oB

query
sites
5y8oB

M

M

S

T

T

T

V

I

A

A

F

F

I
x
L

G
|
G

L

L

G
|
G

N
|
N

M
|
M

G

G

G

A

P

P

M

M

A

S

A

A

N

N

L

L

L

V

K

G

A

A

G

G

M

H

T

V

V

V

R

R

V

G

F
|
F

D
|
D

L
x
P

V
x
A

H

P

T

T

A

A

M

A

Q

S

T

G

L

A

A

A

E

A

Q

H

G

G

A

V

L

A

V

V

S

F

S

R

T

S

A

A

C

P

G

E

A

A

A

V

A

A

G

E

A

A

N

D

V

V

I

I

T

T

M
|
M

L
|
L

P
|
P

A

T

G

G

K

E

H
x
V

V

V

K

R

N

R

L

C

Y

Y

L

-

G

-

S

-

G

-

S

-

E

-

K

T

G

D

L

V

L

L

D

A

V

A

A

R

S

P

D

A

T

T

L

L

L

F

I

I

D

D

C

S

S
|
S

T
|
T

I

I

D

S

A

V

Q

T

S

D

A

A

Q

R

L

E

V

V

A

H

T

A

Q

L

A

A

A

E

K

S

N

H

G

G

L

M

E

L

F

Q

M

L

D

D

A

A

P

P

V
|
V

S
|
S

G
|
G

T

V

S

K

G

G

A

A

G

A

T

T

L

L

T

A

F

F

I

M

C

V

G

G

S

D

D

E

T

S

A

T

F

L

E

R

R

R

A

A

Q

R

P

P

V

V

L

L

N
x
E

A

P

M

M

G
x
A

K
x
G

N
x
K

I
|
I

F

I

H

H

A

C

G

G

G

A

P

A

G

G

A

A

G

G

Q

Q

I

A

A

A

K
|
K

I

V

C

C

N

N

M

M

L

V

L

L

S

A

V

V

L

Q

M

Q

V

I

G

A

T

I

S

A

E

E

A

A

L

F

Q

V

M

L

G

A

I

E

D

K

H

L

G

G

L

L

D

S

P

A

K

Q

V

S

L

L

S

F

N

D

I

V

M

I

K

T

V

G

S

A

S

T

G

G

G

N

N

C

W
|
W

T

A

L

V

E

H

K

T

Y

N

N

C

P

P

C

V

P

P

G

G

V

P

M

V

E

P

N

T

V

S

P

P

S

A

S

N

K

N

G

D

Y

F

Q

K

G

P

G

G

F
|
F

M

S

V

T

D

A

L
|
L

M

M

V

N

K
|
K

D

D

L

L

G

G

L

L

S

A

F

M

E

D

A

A

A

V

L

A

S

T

N

G

S

A

S

T

T

A

P

P

M

L

G

G

A

S

L

H

A

A

R

A

S

D

L

I

Y

Y

V

A

S

K

H

F

A

A

R

A

Q

D

G

-

N

H

G

A

H

D

R

L

D

D

F

F

S

S

S

A

I

V

F

I

E

H

Q

T

F

L

binding 3-hydroxy-propanoic acid: S120 (= S125), G121 (= G126), W212 (= W217), F237 (= F242)
binding (2~{S})-2-methylpentanedioic acid: E150 (≠ N155), A153 (≠ G158), G154 (≠ K159), K155 (≠ N160), I156 (= I161)
binding nicotinamide-adenine-dinucleotide: L8 (≠ I7), G9 (= G8), G11 (= G10), N12 (= N11), M13 (= M12), F31 (= F30), D32 (= D31), P33 (≠ L32), A34 (≠ V33), M65 (= M64), L66 (= L65), P67 (= P66), V71 (≠ H70), S93 (= S98), T94 (= T99), V119 (= V124), G122 (= G127), K169 (= K174), L241 (= L246), K244 (= K249)

5y8jB Mycobacterium tuberculosis 3-hydroxyisobutyrate dehydrogenase (mthibadh) + (r)-3-hydroxyisobutyrate (r-hiba) (see paper)
40% identity, 98% coverage: 1:295/300 of query aligns to 2:289/291 of 5y8jB

query
sites
5y8jB

M

M

S

T

T

T

V

I

A

A

F

F

I

L

G

G

L

L

G

G

N

N

M

M

G

G

G

A

P

P

M

M

A

S

A

A

N

N

L

L

L

V

K

G

A

A

G

G

M

H

T

V

V

V

R

R

V

G

F

F

D

D

L

P

V

A

H

P

T

T

A

A

M

A

Q

S

T

G

L

A

A

A

E

A

Q

H

G

G

A

V

L

A

V

V

S

F

S

R

T

S

A

A

C

P

G

E

A

A

A

V

A

A

G

E

A

A

N

D

V

V

I

I

T

T

M

M

L

L

P

P

A

T

G

G

K

E

H

V

V

V

K

R

N

R

L

C

Y

Y

L

-

G

-

S

-

G

-

S

-

E

-

K

T

G

D

L

V

L

L

D

A

V

A

A

R

S

P

D

A

T

T

L

L

L

F

I

I

D

D

C

S

S

S

T

T

I

I

D

S

A

V

Q

T

S

D

A

A

Q

R

L

E

V

V

A

H

T

A

Q

L

A

A

A

E

K

S

N

H

G

G

L

M

E

L

F

Q

M

L

D

D

A

A

P

P

V

V

S
|
S

G
|
G

G

G

T

V

S

K

G

G

A

A

G
x
A

T

T

L

L

T

A

F

F

I

M

C

V

G

G

S

D

D

E

T

S

A

T

F

L

E

R

R

R

A

A

Q

R

P

P

V

V

L

L

N
x
E

A
x
P

M

M

G
x
A

K
x
G

N

K

I
|
I

F

I

H

H

A

C

G

G

G

A

P

A

G

G

A

A

G

G

Q

Q

I

A

A

A

K

K

I

V

C

C

N

N

M

M

L

V

L

L

S

A

V

V

L

Q

M

Q

V

I

G

A

T

I

S

A

E

E

A

A

L

F

Q

V

M

L

G

A

I

E

D

K

H

L

G

G

L

L

D

S

P

A

K

Q

V

S

L

L

S

F

N

D

I

V

M

I

K

T

V

G

S

A

S

T

G

G

G

N

N

C

W
|
W

T

A

L

V

E

H

K

T

Y

N

N

C

P

P

C

V

P

P

G

G

V

P

M

V

E

P

N

T

V

S

P

P

S

A

S

N

K

N

G

D

Y

F

Q

K

G

P

G

G

F
|
F

M

S

V

T

D

A

L

L

M

M

V

N

K

K

D

D

L

L

G

G

L

L

S

A

F

M

E

D

A

A

A

V

L

A

S

T

N

G

S

A

S

T

T

A

P

P

M

L

G

G

A

S

L

H

A

A

R

A

S

D

L

I

Y

Y

V

A

S

K

H

F

A

A

R

A

Q

D

G

-

N

H

G

A

H

D

R

L

D

D

F

F

S

S

S

A

I

V

F

I

E

H

Q

T

F

L

binding (2~{S})-2-methylpentanedioic acid: A129 (≠ G134), E150 (≠ N155), P151 (≠ A156), A153 (≠ G158), G154 (≠ K159), I156 (= I161)
binding (2r)-3-hydroxy-2-methylpropanoic acid: S120 (= S125), G121 (= G126), W212 (= W217), F237 (= F242)

5y8iB Mycobacterium tuberculosis 3-hydroxyisobutyrate dehydrogenase (mthibadh) + (s)-3-hydroxyisobutyrate (s-hiba) (see paper)
40% identity, 98% coverage: 1:295/300 of query aligns to 2:289/291 of 5y8iB

query
sites
5y8iB

M

M

S

T

T

T

V

I

A

A

F

F

I

L

G

G

L

L

G

G

N

N

M

M

G

G

G

A

P

P

M

M

A

S

A

A

N

N

L

L

L

V

K

G

A

A

G

G

M

H

T

V

V

V

R

R

V

G

F

F

D

D

L

P

V

A

H

P

T

T

A

A

M

A

Q

S

T

G

L

A

A

A

E

A

Q

H

G

G

A

V

L

A

V

V

S

F

S

R

T

S

A

A

C

P

G

E

A

A

A

V

A

A

G

E

A

A

N

D

V

V

I

I

T

T

M

M

L

L

P

P

A

T

G

G

K

E

H

V

V

V

K

R

N

R

L

C

Y

Y

L

-

G

-

S

-

G

-

S

-

E

-

K

T

G

D

L

V

L

L

D

A

V

A

A

R

S

P

D

A

T

T

L

L

L

F

I

I

D

D

C

S

S

S

T

T

I

I

D

S

A

V

Q

T

S

D

A

A

Q

R

L

E

V

V

A

H

T

A

Q

L

A

A

A

E

K

S

N

H

G

G

L

M

E

L

F

Q

M

L

D

D

A

A

P

P

V

V

S

S

G
|
G

G

G

T

V

S

K

G

G

A

A

G

A

T

T

L

L

T

A

F

F

I

M

C

V

G

G

S

D

D

E

T

S

A

T

F

L

E

R

R

R

A

A

Q

R

P

P

V

V

L

L

N
x
E

A

P

M

M

G
x
A

K
x
G

N
x
K

I
|
I

F

I

H

H

A

C

G

G

G

A

P

A

G

G

A

A

G

G

Q

Q

I

A

A

A

K

K

I

V

C

C

N

N

M

M

L

V

L

L

S

A

V

V

L

Q

M

Q

V

I

G

A

T

I

S

A

E

E

A

A

L

F

Q

V

M

L

G

A

I

E

D

K

H

L

G

G

L

L

D

S

P

A

K

Q

V

S

L

L

S

F

N

D

I

V

M

I

K

T

V

G

S

A

S

T

G

G

G

N

N

C

W
|
W

T

A

L

V

E

H

K

T

Y

N

N

C

P

P

C

V

P

P

G

G

V

P

M

V

E

P

N

T

V

S

P

P

S

A

S

N

K

N

G

D

Y

F

Q

K

G

P

G

G

F

F

M

S

V

T

D

A

L

L

M

M

V

N

K

K

D

D

L

L

G

G

L

L

S

A

F

M

E

D

A

A

A

V

L

A

S

T

N

G

S

A

S

T

T

A

P

P

M

L

G

G

A

S

L

H

A

A

R

A

S

D

L

I

Y

Y

V

A

S

K

H

F

A

A

R

A

Q

D

G

-

N

H

G

A

H

D

R

L

D

D

F

F

S

S

S

A

I

V

F

I

E

H

Q

T

F

L

binding (2~{S})-2-methylpentanedioic acid: E150 (≠ N155), A153 (≠ G158), G154 (≠ K159), K155 (≠ N160), I156 (= I161)
binding (2S)-2-methyl-3-oxidanyl-propanoic acid: G121 (= G126), W212 (= W217)

5y8kA Mycobacterium tuberculosis 3-hydroxyisobutyrate dehydrogenase (mthibadh) + l-serine (see paper)
40% identity, 98% coverage: 1:295/300 of query aligns to 1:288/290 of 5y8kA

query
sites
5y8kA

M

M

S

T

T

T

V

I

A

A

F

F

I

L

G

G

L

L

G

G

N

N

M

M

G

G

G

A

P

P

M

M

A

S

A

A

N

N

L

L

L

V

K

G

A

A

G

G

M

H

T

V

V

V

R

R

V

G

F

F

D

D

L

P

V

A

H

P

T

T

A

A

M

A

Q

S

T

G

L

A

A

A

E

A

Q

H

G

G

A

V

L

A

V

V

S

F

S

R

T

S

A

A

C

P

G

E

A

A

A

V

A

A

G

E

A

A

N

D

V

V

I

I

T

T

M

M

L

L

P

P

A

T

G

G

K

E

H

V

V

V

K

R

N

R

L

C

Y

Y

L

-

G

-

S

-

G

-

S

-

E

-

K

T

G

D

L

V

L

L

D

A

V

A

A

R

S

P

D

A

T

T

L

L

L

F

I

I

D

D

C

S

S

S

T
|
T

I

I

D

S

A

V

Q

T

S

D

A

A

Q

R

L

E

V

V

A

H

T

A

Q

L

A

A

A

E

K

S

N

H

G

G

L

M

E

L

F

Q

M

L

D

D

A

A

P

P

V

V

S

S

G

G

T

V

S

K

G

G

A

A

G

A

T

T

L

L

T

A

F

F

I

M

C

V

G

G

S

D

D

E

T

S

A

T

F

L

E

R

R

R

A

A

Q
x
R

P

P

V

V

L

L

N
x
E

A

P

M

M

G
x
A

K
x
G

N
x
K

I
|
I

F

I

H

H

A

C

G

G

G

A

P

A

G

G

A

A

G

G

Q

Q

I

A

A

A

K
|
K

I

V

C

C

N

N

M

M

L

V

L

L

S

A

V

V

L

Q

M

Q

V

I

G

A

T

I

S

A

E

E

A

A

L

F

Q

V

M

L

G

A

I

E

D

K

H

L

G

G

L

L

D

S

P

A

K

Q

V

S

L

L

S

F

N

D

I

V

M

I

K

T

V

G

S

A

S

T

G

G

G

N

N

C

W

W

T

A

L

V

E

H

K

T

Y

N

N

C

P

P

C

V

P

P

G

G

V

P

M

V

E

P

N

T

V

S

P

P

S

A

S

N

K

N

G

D

Y

F

Q

K

G

P

G

G

F
|
F

M

S

V

T

D

A

L
|
L

M

M

V

N

K
|
K

D
|
D

L

L

G

G

L

L

S

A

F

M

E

D

A

A

A

V

L

A

S

T

N

G

S

A

S

T

T

A

P

P

M

L

G

G

A

S

L

H

A

A

R

A

S

D

L

I

Y

Y

V

A

S

K

H

F

A

A

R

A

Q

D

G

-

N

H

G

A

H

D

R

L

D

D

F

F

S

S

S

A

I

V

F

I

E

H

Q

T

F

L

binding (2~{S})-2-methylpentanedioic acid: R145 (≠ Q151), E149 (≠ N155), A152 (≠ G158), G153 (≠ K159), K154 (≠ N160), I155 (= I161)
binding serine: T93 (= T99), K168 (= K174), F236 (= F242), L240 (= L246), K243 (= K249), D244 (= D250)

5y8hA Mycobacterium tuberculosis 3-hydroxyisobutyrate dehydrogenase (mthibadh) + NAD+ (see paper)
40% identity, 98% coverage: 2:295/300 of query aligns to 1:287/291 of 5y8hA

query
sites
5y8hA

S

T

T

T

V

I

A

A

F

F

I

L

G
|
G

L

L

G
|
G

N
|
N

M
|
M

G

G

G

A

P

P

M

M

A

S

A

A

N

N

L

L

L

V

K

G

A

A

G

G

M

H

T

V

V

V

R

R

V

G

F
|
F

D
|
D

L
x
P

V
x
A

H

P

T

T

A

A

M

A

Q

S

T

G

L

A

A

A

E

A

Q

H

G

G

A

V

L

A

V

V

S

F

S

R

T

S

A

A

C

P

G

E

A

A

A

V

A

A

G

E

A

A

N

D

V

V

I

I

T

T

M
|
M

L
|
L

P
|
P

A

T

G

G

K

E

H
x
V

V

V

K

R

N

R

L

C

Y

Y

L

-

G

-

S

-

G

-

S

-

E

-

K

T

G

D

L

V

L

L

D

A

V

A

A

R

S

P

D

A

T

T

L

L

L

F

I

I

D

D

C

S

S
|
S

T
|
T

I

I

D

S

A

V

Q

T

S

D

A

A

Q

R

L

E

V

V

A

H

T

A

Q

L

A

A

A

E

K

S

N

H

G

G

L

M

E

L

F

Q

M

L

D

D

A

A

P

P

V
|
V

S

S

G

G

G
|
G

T

V

S

K

G

G

A

A

G

A

T

T

L

L

T

A

F

F

I

M

C

V

G

G

S

D

D

E

T

S

A

T

F

L

E

R

R

R

A

A

Q
x
R

P

P

V

V

L

L

N
x
E

A

P

M

M

G
x
A

K
x
G

N
x
K

I

I

F

I

H

H

A

C

G

G

G

A

P

A

G

G

A

A

G

G

Q

Q

I

A

A

A

K
|
K

I

V

C

C

N

N

M

M

L

V

L

L

S

A

V

V

L

Q

M

Q

V

I

G

A

T

I

S

A

E

E

A

A

L

F

Q

V

M

L

G

A

I

E

D

K

H

L

G

G

L

L

D

S

P

A

K

Q

V

S

L

L

S

F

N

D

I

V

M

I

K

T

V

G

S

A

S

T

G

G

G

N

N

C

W

W

T

A

L

V

E

H

K

T

Y

N

N

C

P

P

C

V

P

P

G

G

V

P

M

V

E

P

N

T

V

S

P

P

S

A

S

N

K

N

G

D

Y

F

Q

K

G

P

G

G

F

F

M

S

V

T

D

A

L
|
L

M

M

V

N

K
|
K

D

D

L

L

G

G

L

L

S

A

F

M

E

D

A

A

A

V

L

A

S

T

N

G

S

A

S

T

T

A

P

P

M

L

G

G

A

S

L

H

A

A

R

A

S

D

L

I

Y

Y

V

A

S

K

H

F

A

A

R

A

Q

D

G

-

N

H

G

A

H

D

R

L

D

D

F

F

S

S

S

A

I

V

F

I

E

H

Q

T

F

L

binding (2~{S})-2-methylpentanedioic acid: R144 (≠ Q151), E148 (≠ N155), A151 (≠ G158), G152 (≠ K159), K153 (≠ N160)
binding nicotinamide-adenine-dinucleotide: G7 (= G8), G9 (= G10), N10 (= N11), M11 (= M12), F29 (= F30), D30 (= D31), P31 (≠ L32), A32 (≠ V33), M63 (= M64), L64 (= L65), P65 (= P66), V69 (≠ H70), S91 (= S98), T92 (= T99), V117 (= V124), G120 (= G127), K167 (= K174), L239 (= L246), K242 (= K249)

5y8iA Mycobacterium tuberculosis 3-hydroxyisobutyrate dehydrogenase (mthibadh) + (s)-3-hydroxyisobutyrate (s-hiba) (see paper)
40% identity, 98% coverage: 2:295/300 of query aligns to 1:287/292 of 5y8iA

query
sites
5y8iA

S

T

T

T

V

I

A

A

F

F

I

L

G

G

L

L

G

G

N

N

M

M

G

G

G

A

P

P

M

M

A

S

A

A

N

N

L

L

L

V

K

G

A

A

G

G

M

H

T

V

V

V

R

R

V

G

F

F

D

D

L

P

V

A

H

P

T

T

A

A

M

A

Q

S

T

G

L

A

A

A

E

A

Q

H

G

G

A

V

L

A

V

V

S

F

S

R

T

S

A

A

C

P

G

E

A

A

A

V

A

A

G

E

A

A

N

D

V

V

I

I

T

T

M

M

L

L

P

P

A

T

G

G

K

E

H

V

V

V

K

R

N

R

L

C

Y

Y

L

-

G

-

S

-

G

-

S

-

E

-

K

T

G

D

L

V

L

L

D

A

V

A

A

R

S

P

D

A

T

T

L

L

L

F

I

I

D

D

C

S

S

S

T

T

I

I

D

S

A

V

Q

T

S

D

A

A

Q

R

L

E

V

V

A

H

T

A

Q

L

A

A

A

E

K

S

N

H

G

G

L

M

E

L

F

Q

M

L

D

D

A

A

P

P

V

V

S

S

G

G

T

V

S

K

G

G

A

A

G

A

T

T

L

L

T

A

F

F

I

M

C

V

G

G

S

D

D

E

T

S

A

T

F

L

E

R

R

R

A

A

Q
x
R

P

P

V

V

L

L

N
x
E

A

P

M

M

G
x
A

K
x
G

N
x
K

I
|
I

F

I

H

H

A

C

G

G

G

A

P

A

G

G

A

A

G

G

Q

Q

I

A

A

A

K

K

I

V

C

C

N

N

M

M

L

V

L

L

S

A

V

V

L

Q

M

Q

V

I

G

A

T

I

S

A

E

E

A

A

L

F

Q

V

M

L

G

A

I

E

D

K

H

L

G

G

L

L

D

S

P

A

K

Q

V

S

L

L

S

F

N

D

I

V

M

I

K

T

V

G

S

A

S

T

G

G

G

N

N

C

W

W

T

A

L

V

E

H

K

T

Y

N

N

C

P

P

C

V

P

P

G

G

V

P

M

V

E

P

N

T

V

S

P

P

S

A

S

N

K

N

G

D

Y

F

Q

K

G

P

G

G

F

F

M

S

V

T

D

A

L

L

M

M

V

N

K

K

D

D

L

L

G

G

L

L

S

A

F

M

E

D

A

A

A

V

L

A

S

T

N

G

S

A

S

T

T

A

P

P

M

L

G

G

A

S

L

H

A

A

R

A

S

D

L

I

Y

Y

V

A

S

K

H

F

A

A

R

A

Q

D

G

-

N

H

G

A

H

D

R

L

D

D

F

F

S

S

S

A

I

V

F

I

E

H

Q

T

F

L

binding (2~{S})-2-methylpentanedioic acid: R144 (≠ Q151), E148 (≠ N155), A151 (≠ G158), G152 (≠ K159), K153 (≠ N160), I154 (= I161)

P0A9V8 3-sulfolactaldehyde reductase; SLA reductase; 4-hydroxybutyrate dehydrogenase; Gamma-hydroxybutyrate dehydrogenase; GHBDH; Succinic semialdehyde reductase; SSA reductase; EC 1.1.1.373; EC 1.1.1.61 from Escherichia coli (strain K12)
37% identity, 98% coverage: 1:294/300 of query aligns to 1:285/298 of P0A9V8

query
sites
P0A9V8

M

M

S

A

T

A

V

I

A

A

F

F

I

I

G

G

L

L

G

G

N
x
Q

M
|
M

G

G

G

S

P

P

M

M

A

A

A

S

N

N

L

L

K

Q

A

Q

G

G

M

H

T

Q

V

L

R

R

V

V

F

F

D
|
D

L

V

V

N

H

A

T

E

A

A

M

V

Q

R

T

H

L

L

A

V

E

D

Q

K

G

G

A

A

L

T

V

P

S

A

T

N

A

P

C

A

G

Q

A

A

A

K

G

D

A

A

N

E

V

F

V

I

I

I

T

T

M

M

L
|
L

P

P

A

N

G

G

K

D

H

L

V

V

K

R

N

N

L

V

Y

L

L

F

G

G

S

-

G

-

S

-

E

E

K

N

G

G

L

V

L

C

D

E

V

G

V

L

A

S

S

T

D

D

T

A

L

L

L

V

I

I

D

D

C

M

S

S

T
|
T

I

I

D

H

A

P

-

L

Q

Q

S

T

A

D

Q

K

L

L

V

I

A

A

T

D

Q

M

A

Q

A

A

K

K

N

-

G

G

L

F

E

S

F

M

M

M

D

D

A

V

P

P

V

V

S
x
G

G
x
R

G
x
T

T

S

S

A

G

N

A

A

A

I

A

T

G

G

T

T

L

L

T

L

F

L

I

L

C

A

G

G

S

T

D

A

T

E

A

Q

F

V

E

E

R

R

A

A

Q

T

P

P

V

I

L

L

N

M

A

A

M

M

G

G

K

S

N

E

I

L

F

I

H

N

A

A

G

G

P

P

G

G

A

M

G

G

Q

I

I

R

A

V

K

K

I

L

C

I

N
|
N

M
x
Y

L
x
M

L
x
S

S

I

V

A

L

L

M

N

V

A

G

L

T

S

S

A

E

E

A

A

L

A

Q

V

M

L

G

C

I

E

D

A

H

L

G

N

L

L

D

P

P

F

K

D

V

V

L

A

S

V

N

K

I

V

M

M

K

S

V

G

S

T

S

A

G

A

G

G

N

K

W

G

T

H

L

F

E

T

K

T

Y

S

N

W

P

P

C

-

P

-

G

-

V

-

M

-

E

-

N

N

V

K

P

V

S

L

S

S

K

G

G

D

Y

L

Q

S

G

P

G

A

F

F

M

M

V

I

D

D

L

L

M

A

V

H

K
|
K

D

D

L

L

G

G

L

I

S

A

F

L

E

D

A

V

A

A

L

N

L

Q

S

L

N

H

S

V

S

P

T

M

P

P

M

L

G

G

A

A

L

A

A

S

R

R

S

E

L

V

Y

Y

V

S

S

Q

H

A

A

R

R

A

Q

A

G

G

N

R

G

G

H

R

R

Q

D

D

F

W

S

S

S

A

I

I

F

L

E

E

Q

Q

QM 11:12 (≠ NM 11:12) binding
D31 (= D31) binding
L65 (= L65) binding
T96 (= T99) binding
G122 (≠ S125) mutation to S: 25-fold decrease in catalytic efficiency with SLA as substrate. 5-fold decrease in catalytic efficiency with NADH as substrate.
R123 (≠ G126) binding ; mutation to G: 130-fold decrease in catalytic efficiency with SLA as substrate. 3-fold decrease in catalytic efficiency with NADH as substrate.
T124 (≠ G127) mutation to G: 230-fold decrease in catalytic efficiency with SLA as substrate. 12-fold decrease in catalytic efficiency with NADH as substrate.
NNYMS 174:178 (≠ NNMLL 177:181) binding
K240 (= K249) binding

6smyA Crystal structure of sla reductase yihu from e. Coli with nadh and product dhps
37% identity, 98% coverage: 2:294/300 of query aligns to 1:284/294 of 6smyA

query
sites
6smyA

S

A

T

A

V

I

A

A

F

F

I

I

G

G

L

L

G

G

N

Q

M

M

G

G

G

S

P

P

M

M

A

A

A

S

N

N

L

L

K

Q

A

Q

G

G

M

H

T

Q

V

L

R

R

V

V

F

F

D

D

L

V

V

N

H

A

T

E

A

A

M

V

Q

R

T

H

L

L

A

V

E

D

Q

K

G

G

A

A

L

T

V

P

S

A

T

N

A

P

C

A

G

Q

A

A

A

K

G

D

A

A

N

E

V

F

V

I

I

I

T

T

M

M

L

L

P

P

A

N

G

G

K

D

H

L

V

V

K

R

N

N

L

V

Y

L

L

F

G

G

S

-

G

-

S

-

E

E

K

N

G

G

L

V

L

C

D

E

V

G

V

L

A

S

S

T

D

D

T

A

L

L

L

V

I

I

D

D

C

M

S

S

T

T

I

I

D

H

A

P

-

L

Q

Q

S

T

A

D

Q

K

L

L

V

I

A

A

T

D

Q

M

A

Q

A

A

K

K

N

-

G

G

L

F

E

S

F

M

M

M

D

D

A

V

P

P

V

V

S

G

G

R

G

T

T

S

S

A

G

N

A

A

A

I

A

T

G

G

T

T

L

L

T

L

F

L

I

L

C

A

G

G

S

T

D

A

T

E

A

Q

F

V

E

E

R

R

A

A

Q

T

P

P

V

I

L

L

N

M

A

A

M

M

G

G

K

S

N

E

I

L

F

I

H

N

A

A

G

G

P

P

G

G

A

M

G

G

Q

I

I

R

A

V

K

K

I

L

C

I

N

N

M

Y

L

M

L

S

S

I

V

A

L

L

M

N

V

A

G

L

T

S

S

A

E

E

A

A

L

A

Q

V

M

L

G

C

I

E

D

A

H

L

G

N

L

L

D

P

P

F

K

D

V

V

L

A

S

V

N

K

I

V

M

M

K

S

V

G

S
x
T

S

A

G

A

G

G

N

K

W

G

T

H

L

F

E

T

K

T

Y

S

N

W

P

P

C

-

P

-

G

-

V

-

M

-

E

-

N

N

V

K

P

V

S

L

S

S

K

G

G

D

Y

L

Q

S

G

P

G

A

F
|
F

M

M

V

I

D

D

L

L

M

A

V

H

K

K

D

D

L

L

G

G

L

I

S

A

F

L

E

D

A

V

A

A

L

N

L

Q

S

L

N

H

S

V

S

P

T

M

P

P

M

L

G

G

A

A

L

A

A

S

R

R

S

E

L

V

Y

Y

V

S

S

Q

H

A

A

R

R

A

Q

A

G

G

N

R

G

G

H

R

R

Q

D

D

F
x
W

S

S

S

A

I

I

F

L

E

E

Q

Q

binding (2~{S})-2,3-bis(oxidanyl)propane-1-sulfonic acid: T208 (≠ S212), F232 (= F242), W278 (≠ F288)

6smzC Crystal structure of sla reductase yihu from e. Coli in complex with nadh
37% identity, 98% coverage: 2:294/300 of query aligns to 1:284/295 of 6smzC

query
sites
6smzC

S

A

T

A

V

I

A

A

F

F

I

I

G
|
G

L
|
L

G
|
G

N
x
Q

M
|
M

G

G

G

S

P

P

M

M

A

A

A

S

N

N

L

L

K

Q

A

Q

G

G

M

H

T

Q

V

L

R

R

V

V

F
|
F

D
|
D

L
x
V

V
x
N

H

A

T

E

A

A

M

V

Q

R

T

H

L

L

A

V

E

D

Q

K

G

G

A

A

L

T

V

P

S

A

T

N

A

P

C

A

G

Q

A

A

A

K

G

D

A

A

N

E

V

F

V

I

I

I

T

T

M
|
M

L
|
L

P
|
P

A

N

G

G

K

D

H
x
L

V

V

K

R

N

N

L
x
V

Y

L

L

F

G

G

S

-

G

-

S

-

E

E

K

N

G

G

L

V

L

C

D

E

V

G

V

L

A

S

S

T

D

D

T

A

L

L

L

V

I

I

D

D

C

M

S
|
S

T
|
T

I

I

D

H

A

P

-

L

Q

Q

S

T

A

D

Q

K

L

L

V

I

A

A

T

D

Q

M

A

Q

A

A

K

K

N

-

G

G

L

F

E

S

F

M

M

M

D

D

A

V

P

P

V
|
V

S

G

G
x
R

G

T

T

S

S

A

G

N

A

A

A

I

A

T

G

G

T

T

L

L

T

L

F

L

I

L

C

A

G

G

S

T

D

A

T

E

A

Q

F

V

E

E

R

R

A

A

Q

T

P

P

V

I

L

L

N

M

A

A

M

M

G

G

K

S

N

E

I

L

F

I

H

N

A

A

G

G

P

P

G

G

A

M

G

G

Q

I

I

R

A

V

K

K

I

L

C

I

N

N

M

Y

L

M

L

S

S

I

V

A

L

L

M

N

V

A

G

L

T

S

S

A

E

E

A

A

L

A

Q

V

M

L

G

C

I

E

D
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