SitesBLAST

Q9FX01 3beta-hydroxysteroid-dehydrogenase/decarboxylase isoform 1; At3BETAHSD/D1; 4alpha-carboxysterol-C3-dehydrogenase/C4-decarboxylase isoform 1-1; Reticulon-like protein B24; AtRTNLB24; Sterol-4-alpha-carboxylate 3-dehydrogenase 1, decarboxylating; EC 1.1.1.418 from Arabidopsis thaliana (Mouse-ear cress) (see paper)
25% identity, 98% coverage: 3:317/323 of query aligns to 9:358/439 of Q9FX01

query
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Q9FX01

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D41 (vs. gap) Essential for the 3betaHSD/D activity; mutation to V: Lost activity.
D72 (= D53) Essential for the 3betaHSD/D activity; mutation D->A,V: Lost activity.
T131 (≠ I117) Essential for the 3betaHSD/D activity; mutation to V: Lost activity.
S133 (= S119) mutation to A: Reduced activity with slower catalysis and lower substrate binding.
S135 (≠ K121) mutation to A: Normal activity, but slower catalysis with 4alpha-carboxysterol as substrate.; mutation to T: Altered activity due to reduced affinity and catalysis and leading to lower amount of C4-demethylated sterols and higher quantities of 4,4-dimethylated sterol intermediates, and a higher ratio of 4,4-dimethylsterols to 4alpha-methylsterols.; mutation to Y: Altered activity leading to an exclusive production of C4-methylated sterols and 4alpha-carboxy-3beta-hydroxy sterols.
Y161 (= Y145) Essential for the 3betaHSD/D activity; mutation to F: Lost activity.
K165 (= K149) Essential for the 3betaHSD/D activity; mutation to I: Lost activity.
R320 (vs. gap) mutation to I: Normal activity.
R328 (vs. gap) Essential for the 3betaHSD/D activity; mutation to I: Lost activity.

6wj9B Udp-glcnac c4-epimerase mutant s121a/y146f from pseudomonas protegens in complex with udp-glcnac (see paper)
30% identity, 78% coverage: 6:256/323 of query aligns to 4:262/308 of 6wj9B

query
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6wj9B

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active site: A119 (≠ S119), A120 (≠ I120), A121 (≠ K121), F144 (≠ Y145), K148 (= K149)
binding nicotinamide-adenine-dinucleotide: G8 (= G10), G11 (= G13), F12 (= F14), I13 (≠ V15), D32 (≠ S35), D33 (= D37), S35 (≠ G39), T36 (≠ G40), G37 (≠ A41), D55 (= D53), A56 (≠ L54), L75 (≠ A73), A76 (= A74), A77 (= A75), S94 (≠ V94), A117 (≠ I117), A119 (≠ S119), F144 (≠ Y145), K148 (= K149), F171 (≠ P172), F172 (≠ V173), I174 (≠ V175)
binding uridine-diphosphate-n-acetylglucosamine: V81 (≠ M80), N173 (≠ L174), G187 (= G179), V188 (= V180), F192 (= F184), T203 (≠ P198), L204 (vs. gap), F205 (= F199), R212 (= R206), L248 (= L242)

Sites not aligning to the query:

binding uridine-diphosphate-n-acetylglucosamine: 271, 274

6wjaA Udp-glcnac c4-epimerase mutant s121a/y146f from pseudomonas protegens in complex with udp-galnac (see paper)
30% identity, 78% coverage: 6:256/323 of query aligns to 3:261/307 of 6wjaA

query
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6wjaA

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active site: A118 (≠ S119), A119 (≠ I120), A120 (≠ K121), F143 (≠ Y145), K147 (= K149)
binding nicotinamide-adenine-dinucleotide: G7 (= G10), G10 (= G13), F11 (= F14), I12 (≠ V15), D31 (≠ S35), D32 (= D37), S34 (≠ G39), T35 (≠ G40), G36 (≠ A41), A55 (≠ L54), L74 (≠ A73), A75 (= A74), A76 (= A75), S93 (≠ V94), F143 (≠ Y145), K147 (= K149), F170 (≠ P172), F171 (≠ V173), I173 (≠ V175)
binding uridine-diphosphate-n-acetylgalactosamine: V80 (≠ M80), A120 (≠ K121), N172 (≠ L174), G186 (= G179), V187 (= V180), F191 (= F184), T202 (≠ P198), F204 (= F199), R211 (= R206), L247 (= L242)

Sites not aligning to the query:

binding uridine-diphosphate-n-acetylgalactosamine: 270, 273

4id9A Crystal structure of a short-chain dehydrogenase/reductase superfamily protein from agrobacterium tumefaciens (target efi-506441) with bound NAD, monoclinic form 1
36% identity, 51% coverage: 6:171/323 of query aligns to 2:158/321 of 4id9A

query
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4id9A

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active site: S106 (= S119), Y132 (= Y145), K136 (= K149)
binding nicotinamide-adenine-dinucleotide: G9 (= G13), R10 (≠ F14), V11 (= V15), D30 (≠ A30), L31 (≠ I31), R32 (= R32), S44 (≠ T50), L45 (≠ V51), L64 (≠ A73), A66 (= A75), V81 (= V94), S106 (= S119), Y132 (= Y145), K136 (= K149)

Sites not aligning to the query:

4id9B Crystal structure of a short-chain dehydrogenase/reductase superfamily protein from agrobacterium tumefaciens (target efi-506441) with bound NAD, monoclinic form 1
36% identity, 51% coverage: 6:171/323 of query aligns to 3:159/328 of 4id9B

query
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4id9B

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L

L

V

V

T

T

G

G

A

S

S

A

G
|
G

F
x
R

V
|
V

G

G

G

R

A

A

L

V

C

V

R

A

Q

A

L

L

A

R

T

T

L

Q

G

G

-

R

-

T

-

V

-

R

S

G

F

F

A
x
D

I
x
L

R

R

A

P

A

S

S

G

R

-

D

-

L

T

G

G

A

E

S

E

V

V

A

V

G

G

I

-

Q

-

A

-

V

-

T
x
S

V
x
L

A

E

D

D

L

G

S

Q

A

A

T

L

T

S

D

D

W

-

A

-

R

-

A

A

L

I

S

M

G

G

V

V

D

S

L

A

V

V

V

L

H

H

A
x
L

A

G

A
|
A

R

-

V

-

H

-

V

F

M

M

K

S

E

W

T

A

A

P

S

A

D

D

S

R

L

D

A

R

E

M

F

F

R

A

R

-

V
|
V

N

N

V

V

D

E

G

G

T

T

L

R

N

R

L

L

A

L

R

D

Q

A

A

A

A

S

A

A

G

G

V

V

R

R

F

F

I

V

F

F

I

A

S

S

S
|
S

I

G

K

E

V

V

N

Y

G

P

E

E

S

N

S

R

Q

P

P

E

G

F

Q

L

P

P

L

V

R

T

A

E

D

D

D

H

S

P

P

L

A

C

P

P

Q

N

D

S

A

P

Y
|
Y

G

G

V

L

S

T

K
|
K

H

L

E

L

A

G

E

E

Q

E

G

L

L

V

R

R

Q

F

L

H

A

Q

A

R

A

S

T

G

G

A

M

M

E

E

V

T

V

V

V

I

I

L

R

R

active site: S107 (= S119), Y133 (= Y145), K137 (= K149)
binding nicotinamide-adenine-dinucleotide: G10 (= G13), R11 (≠ F14), V12 (= V15), D31 (≠ A30), L32 (≠ I31), S45 (≠ T50), L46 (≠ V51), L65 (≠ A73), A67 (= A75), V82 (= V94), Y133 (= Y145), K137 (= K149)

Sites not aligning to the query:

binding nicotinamide-adenine-dinucleotide: 160, 161, 162, 163

6zldA Crystal structure of udp-glucuronic acid 4-epimerase from bacillus cereus in complex with udp-glucuronic acid and NAD (see paper)
25% identity, 65% coverage: 6:215/323 of query aligns to 3:222/314 of 6zldA

query
sites
6zldA

I

I

L

L

V

V

T

T

G
|
G

A

A

S

A

G
|
G

F
|
F

V
x
I

G

G

G

S

A

H

L

L

C

C

R

Q

Q

A

L

L

A

L

T

K

L

N

G

S

S

A

F

Y

A

H

I

V

R

V

A

G

A

I

S
x
D

R
x
H

D
x
F

L
x
I

G

G

G

P

A

T

-

P

-

A

-

T

-

L

S
x
K

V

T

A

G

G

N

I

I

Q

Q

A

S

V

L

T

E

-

L

-

N

-

S

-

R

-

F

-

Q

-

F

V

I

A

R

D

E

L
x
D

S
x
I

A

L

T

N

T

T

D

D

W

L

A

S

R

K

A

L

L

L

S

Q

G

D

V

I

D

D

L

V

V

V

V

Y

H

H

A
x
L

A
|
A

R

I

V
x
P

H

G

V

V

M
x
R

K

T

E

S

T

W

A

G

S

K

D

D

S

-

L

F

A

Q

E

P

F

Y

R

V

R

T

V

N

N

N

V

I

D

M

G

V

T

T

L

Q

N

Q

L

L

A

L

R

E

Q

A

A

C

A

K

A

H

A

I

G

K

V

L

R

D

R

K

F

F

I

I

F

H

I
|
I

S

S

S
x
T

I
x
S

K
x
S

V

V

N

Y

G

G

E

E

S

K

S

S

Q

-

P

-

G

-

Q

G

P

A

L

V

R

S

A

E

D

D

D

L

S

L

P

P

A

I

P

P

Q

L

D

S

A

P

Y
|
Y

G

G

V

V

S

T

K
|
K

H

L

E

S

A

G

E

E

Q

H

G

L

L

C

R

H

Q

V

L

Y

A

H

A

K

A

N

T

F

G

H

M

I

E

P

V

I

V

V

V

I

I

L

R

R

P
x
Y

V
x
F

L
x
T

V

V

Y

Y

G

G

P

P

G

R

V

Q

K
x
R

A

P

N

D

-
x
M

-
x
A

F

F

H

H

S
x
R

M

L

M

I

R

K

W

Q

L

M

Q

L

R

E

G

D

V

K

P

P

L

L

P
x
T

-

I

F
|
F

G

G

A

D

V

G

C

T

N
x
Q

R

T

R
|
R

S

D

L

F

V

T

S

Y

L

I

A

D

N

D

L

C

V

I

active site: T126 (≠ S119), S127 (≠ I120), S128 (≠ K121), Y149 (= Y145), K153 (= K149)
binding nicotinamide-adenine-dinucleotide: G7 (= G10), G10 (= G13), F11 (= F14), I12 (≠ V15), D32 (≠ S35), H33 (≠ R36), F34 (≠ D37), I35 (≠ L38), K43 (≠ S42), D62 (≠ L54), I63 (≠ S55), L81 (≠ A73), A82 (= A74), A83 (= A75), I124 (= I117), T126 (≠ S119), K153 (= K149), Y176 (≠ P172), T178 (≠ L174), R185 (≠ K181), M188 (vs. gap)
binding uridine-5'-diphosphate-glucuronic acid: P85 (≠ V77), R88 (≠ M80), T126 (≠ S119), S127 (≠ I120), S128 (≠ K121), Y149 (= Y145), F177 (≠ V173), T178 (≠ L174), R185 (≠ K181), M188 (vs. gap), A189 (vs. gap), R192 (≠ S186), T204 (≠ P198), F206 (= F199), Q211 (≠ N204), R213 (= R206)

Sites not aligning to the query:

binding uridine-5'-diphosphate-glucuronic acid: 250, 276

6zl6A Crystal structure of udp-glucuronic acid 4-epimerase from bacillus cereus in complex with udp and NAD (see paper)
25% identity, 65% coverage: 6:215/323 of query aligns to 3:222/314 of 6zl6A

query
sites
6zl6A

I

I

L

L

V

V

T

T

G
|
G

A

A

S

A

G
|
G

F
|
F

V
x
I

G

G

G

S

A

H

L

L

C

C

R

Q

Q

A

L

L

A

L

T

K

L

N

G

S

S

A

F

Y

A

H

I

V

R

V

A

G

A

I

S
x
D

R
x
H

D
x
F

L
x
I

G

G

G

P

A

T

-

P

-

A

-

T

-

L

S
x
K

V

T

A

G

G

N

I

I

Q

Q

A

S

V

L

T

E

-

L

-

N

-

S

-

R

-

F

-

Q

-

F

V

I

A

R

D

E

L
x
D

S
x
I

A

L

T

N

T

T

D

D

W

L

A

S

R

K

A

L

L

L

S

Q

G

D

V

I

D

D

L

V

V

V

V

Y

H

H

A
x
L

A
|
A

R

I

V

P

H

G

V

V

M

R

K

T

E

S

T

W

A

G

S

K

D

D

S

-

L

F

A

Q

E

P

F

Y

R

V

R

T

V

N

N

N

V

I

D

M

G

V

T

T

L

Q

N

Q

L

L

A

L

R

E

Q

A

A

C

A

K

A

H

A

I

G

K

V

L

R

D

R

K

F

F

I

I

F

H

I
|
I

S

S

S
x
T

I
x
S

K
x
S

V

V

N

Y

G

G

E

E

S

K

S

S

Q

-

P

-

G

-

Q

G

P

A

L

V

R

S

A

E

D

D

D

L

S

L

P

P

A

I

P

P

Q

L

D

S

A

P

Y
|
Y

G

G

V

V

S

T

K
|
K

H

L

E

S

A

G

E

E

Q

H

G

L

L

C

R

H

Q

V

L

Y

A

H

A

K

A

N

T

F

G

H

M

I

E

P

V

I

V

V

V

I

I

L

R

R

P
x
Y

V

F

L
x
T

V
|
V

Y

Y

G

G

P

P

G

R

V

Q

K
x
R

A

P

N

D

-
x
M

-
x
A

F

F

H

H

S
x
R

M

L

M

I

R

K

W

Q

L

M

Q

L

R

E

G

D

V

K

P

P

L

L

P
x
T

-

I

F
|
F

G

G

A

D

V

G

C

T

N
x
Q

R

T

R
|
R

S

D

L

F

V

T

S

Y

L

I

A

D

N

D

L

C

V

I

active site: T126 (≠ S119), S127 (≠ I120), S128 (≠ K121), Y149 (= Y145), K153 (= K149)
binding nicotinamide-adenine-dinucleotide: G7 (= G10), G10 (= G13), F11 (= F14), I12 (≠ V15), D32 (≠ S35), H33 (≠ R36), F34 (≠ D37), I35 (≠ L38), K43 (≠ S42), D62 (≠ L54), I63 (≠ S55), L81 (≠ A73), A82 (= A74), A83 (= A75), I124 (= I117), T126 (≠ S119), K153 (= K149), Y176 (≠ P172), T178 (≠ L174), V179 (= V175), R185 (≠ K181), M188 (vs. gap)
binding uridine-5'-diphosphate: T178 (≠ L174), A189 (vs. gap), R192 (≠ S186), T204 (≠ P198), F206 (= F199), Q211 (≠ N204), R213 (= R206)

Sites not aligning to the query:

binding uridine-5'-diphosphate: 250, 276

6zllA Crystal structure of udp-glucuronic acid 4-epimerase from bacillus cereus in complex with udp-galacturonic acid and NAD (see paper)
25% identity, 65% coverage: 6:215/323 of query aligns to 3:222/321 of 6zllA

query
sites
6zllA

I

I

L

L

V

V

T

T

G
|
G

A

A

S

A

G
|
G

F
|
F

V
x
I

G

G

G

S

A

H

L

L

C

C

R

Q

Q

A

L

L

A

L

T

K

L

N

G

S

S

A

F

Y

A

H

I

V

R

V

A

G

A

I

S
x
D

R
x
H

D
x
F

L
x
I

G

G

G

P

A

T

-

P

-

A

-

T

-

L

S
x
K

V

T

A

G

G

N

I

I

Q

Q

A

S

V

L

T

E

-

L

-

N

-

S

-

R

-

F

-

Q

-

F

V

I

A

R

D

E

L
x
D

S
x
I

A

L

T

N

T

T

D

D

W

L

A

S

R

K

A

L

L

L

S

Q

G

D

V

I

D

D

L

V

V

V

V

Y

H

H

A
x
L

A
|
A

R

I

V
x
P

H

G

V
|
V

M
x
R

K

T

E

S

T

W

A

G

S

K

D

D

S

-

L

F

A

Q

E

P

F

Y

R

V

R

T

V

N

N

N

V

I

D

M

G

V

T

T

L

Q

N

Q

L

L

A

L

R

E

Q

A

A

C

A

K

A

H

A

I

G

K

V

L

R

D

R

K

F

F

I

I

F

H

I
|
I

S

S

S
x
T

I
x
S

K
x
S

V

V

N

Y

G

G

E

E

S

K

S

S

Q

-

P

-

G

-

Q

G

P

A

L

V

R

S

A

E

D

D

D

L

S

L

P

P

A

I

P

P

Q

L

D

S

A

P

Y
|
Y

G

G

V

V

S

T

K
|
K

H

L

E

S

A

G

E

E

Q

H

G

L

L

C

R

H

Q

V

L

Y

A

H

A

K

A

N

T

F

G

H

M

I

E

P

V

I

V

V

V

I

I

L

R

R

P
x
Y

V

F

L
x
T

V
|
V

Y

Y

G

G

P

P

G

R

V

Q

K
x
R

A

P

N

D

-
x
M

-
x
A

F

F

H

H

S
x
R

M

L

M

I

R

K

W

Q

L

M

Q

L

R

E

G

D

V

K

P

P

L

L

P
x
T

-

I

F
|
F

G

G

A

D

V

G

C

T

N
x
Q

R

T

R
|
R

S

D

L

F

V

T

S

Y

L

I

A

D

N

D

L

C

V

I

active site: T126 (≠ S119), S127 (≠ I120), S128 (≠ K121), Y149 (= Y145), K153 (= K149)
binding nicotinamide-adenine-dinucleotide: G7 (= G10), G10 (= G13), F11 (= F14), I12 (≠ V15), D32 (≠ S35), H33 (≠ R36), F34 (≠ D37), I35 (≠ L38), K43 (≠ S42), D62 (≠ L54), I63 (≠ S55), L81 (≠ A73), A82 (= A74), A83 (= A75), I124 (= I117), T126 (≠ S119), Y149 (= Y145), K153 (= K149), Y176 (≠ P172), V179 (= V175), R185 (≠ K181), M188 (vs. gap)
binding (2S,3R,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid: P85 (≠ V77), V87 (= V79), R88 (≠ M80), T126 (≠ S119), S127 (≠ I120), Y149 (= Y145), T178 (≠ L174), R185 (≠ K181), A189 (vs. gap), R192 (≠ S186), T204 (≠ P198), F206 (= F199), Q211 (≠ N204), R213 (= R206)

Sites not aligning to the query:

binding (2S,3R,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid: 250, 276

8fenA Panicum vigratum dihydroflavonol 4-reductase complexed with NADP and dhq (see paper)
29% identity, 75% coverage: 6:247/323 of query aligns to 7:267/326 of 8fenA

query
sites
8fenA

I

V

L

V

V

V

T

T

G

G

A

A

S

A

G
|
G

F
|
F

V
|
V

G

G

G

S

A

W

L

L

C

V

R

R

Q

K

L

L

A

L

T

R

L

A

G

G

S

-

F

Y

A

A

I

V

R

R

A

A

A

T

S

V

R
|
R

D

D

-

P

-

A

-

N

-

V

-

G

-
x
K

-

T

-

K

-

P

-

L

L

L

G

D

G

L

A

P

S

G

V

A

A

A

G

E

I

R

Q

L

A

S

V

I

T

W

V

K

A

A

D
|
D

L
|
L

S

T

A

E

T

E

T

G

D

S

W

F

A

D

R

D

A

A

L

I

S

K

G

G

V

C

D

T

L

G

V

V

V

F

H

H

A
x
V

A
|
A

A
x
T

R

P

V

-

H

-

V

-

M

M

K

D

E

F

T

E

A

S

S

K

D

D

S

P

L

E

A

N

E

E

F

V

R

I

R

K

V

P

N

T

V

V

D

E

G

G

T

V

L

L

N

S

L

I

A

M

R

R

Q

A

A

C

A

K

A

E

A

A

G

G

-

T

V

V

R

R

F

V

I

V

F

F

I
x
T

S
|
S

S
x
T

I
x
A

-
x
G

K

A

V

V

N
|
N

G

V

E

E

S

E

S

R

Q

Q

P

-

G

-

Q

K

P

P

L

V

R

Y

A

D

D

E

D

N

S

N

P

W

A

S

P

D

Q

V

D

D

-

F

-

C

-

R

-

V

-

K

-

M

-

T

-

G

-

W

A

M

Y
|
Y

G

F

V

V

S

S

K
|
K

H

T

E

L

A

A

E

D

Q

K

G

A

L

A

R

I

Q

A

L

Y

A

A

A

E

T

H

G

G

M

M

E

D

V

L

V

I

V

S

I

V

R

I

P
|
P

V
x
P

L
|
L

V
|
V

Y

I

G

G

P

P

G

F

V

I

K

S

A

A

N

G

F

-

H

-

S

-

M

M

M

P

R

P

W
x
S

L

L

Q

L

R

T

G

A

V

L

P

A

L

L

-

I

-

T

-

G

-

N

-

E

P

P

F

H

G

Y

A

S

V

I

C

L

N

K

R

Q

R

V

S
x
Q

L

F

V

V

S

H

L

L

A

D

N

D

L

L

V

C

D

D

L

A

V

E

V

I

T

F

C

L

I

F

D

E

H

H

P

P

R

A

A

A

N

G

Q

R

T

Y

F

V

L

C

A

S

S

S

D

H

G

A

D

T

V

I

S

H

-

G

L

L

T

A

Q

A

L

M

L

L

R

R

binding (2r,3r)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4h-chromen-4-one: T127 (≠ S119), A128 (≠ I120), G129 (vs. gap), N132 (= N123), Y162 (= Y145), L191 (= L174), Q226 (≠ S207)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G14 (= G13), F15 (= F14), V16 (= V15), R36 (= R36), K43 (vs. gap), D63 (= D53), L64 (= L54), V83 (≠ A73), A84 (= A74), T85 (≠ A75), T125 (≠ I117), S126 (= S118), T127 (≠ S119), Y162 (= Y145), K166 (= K149), P189 (= P172), P190 (≠ V173), V192 (= V175), S204 (≠ W190)

8femA Panicum vigratum dihydroflavonol 4-reductase complexed with NADP (see paper)
29% identity, 75% coverage: 6:247/323 of query aligns to 7:267/327 of 8femA

query
sites
8femA

I

V

L

V

V

V

T

T

G

G

A

A

S

A

G
|
G

F
|
F

V
|
V

G

G

G

S

A

W

L

L

C

V

R

R

Q

K

L

L

A

L

T

R

L

A

G

G

S

-

F

Y

A

A

I

V

R

R

A

A

A

T

S

V

R
|
R

D

D

-

P

-

A

-

N

-

V

-

G

-
x
K

-

T

-

K

-

P

-

L

L

L

G

D

G

L

A

P

S

G

V

A

A

A

G

E

I

R

Q

L

A

S

V

I

T

W

V

K

A

A

D
|
D

L
|
L

S

T

A

E

T

E

T

G

D

S

W

F

A

D

R

D

A

A

L

I

S

K

G

G

V

C

D

T

L

G

V

V

V

F

H

H

A
x
V

A
|
A

A
x
T

R

P

V

-

H

-

V

-

M

M

K

D

E

F

T

E

A

S

S

K

D

D

S

P

L

E

A

N

E

E

F

V

R

I

R

K

V

P

N

T

V

V

D

E

G

G

T

V

L

L

N

S

L

I

A

M

R

R

Q

A

A

C

A

K

A

E

A

A

G

G

-

T

V

V

R

R

F

V

I

V

F

F

I
x
T

S
|
S

S
x
T

I

A

-

G

K

A

V

V

N

N

G

V

E

E

S

E

S

R

Q

Q

P

-

G

-

Q

K

P

P

L

V

R

Y

A

D

D

E

D

N

S

N

P

W

A

S

P

D

Q

V

D

D

-

F

-

C

-

R

-

V

-

K

-

M

-

T

-

G

-

W

A

M

Y
|
Y

G

F

V

V

S

S

K
|
K

H

T

E

L

A

A

E

D

Q

K

G

A

L

A

R

I

Q

A

L

Y

A

A

A

E

T

H

G

G

M

M

E

D

V

L

V

I

V

S

I

V

R

I

P
|
P

V
x
P

L

L

V
|
V

Y

I

G

G

P

P

G

F

V

I

K

S

A

A

N

G

F

-

H

-

S

-

M

M

M

P

R

P

W
x
S

L

L

Q

L

R

T

G

A

V

L

P

A

L

L

-

I

-

T

-

G

-

N

-

E

P

P

F

H

G

Y

A

S

V

I

C

L

N

K

R

Q

R

V

S

Q

L

F

V

V

S

H

L

L

A

D

N

D

L

L

V

C

D

D

L

A

V

E

V

I

T

F

C

L

I

F

D

E

H

H

P

P

R

A

A

A

N

G

Q

R

T

Y

F

V

L

C

A

S

S

S

D

H

G

A

D

T

V

I

S

H

-

G

L

L

T

A

Q

A

L

M

L

L

R

R

binding nadp nicotinamide-adenine-dinucleotide phosphate: G14 (= G13), F15 (= F14), V16 (= V15), R36 (= R36), K43 (vs. gap), D63 (= D53), L64 (= L54), V83 (≠ A73), A84 (= A74), T85 (≠ A75), T125 (≠ I117), S126 (= S118), T127 (≠ S119), Y162 (= Y145), K166 (= K149), P189 (= P172), P190 (≠ V173), V192 (= V175), S204 (≠ W190)

6zljA Crystal structure of udp-glucuronic acid 4-epimerase y149f mutant from bacillus cereus in complex with udp-4-deoxy-4-fluoro-glucuronic acid and NAD (see paper)
25% identity, 65% coverage: 6:215/323 of query aligns to 3:222/314 of 6zljA

query
sites
6zljA

I

I

L

L

V

V

T

T

G
|
G

A

A

S

A

G
|
G

F
|
F

V
x
I

G

G

G

S

A

H

L

L

C

C

R

Q

Q

A

L

L

A

L

T

K

L

N

G

S

S

A

F

Y

A

H

I

V

R

V

A

G

A

I

S
x
D

R
x
H

D
x
F

L
x
I

G

G

G

P

A

T

-

P

-

A

-

T

-

L

S
x
K

V

T

A

G

G

N

I

I

Q

Q

A

S

V

L

T

E

-

L

-

N

-

S

-

R

-

F

-

Q

-

F

V

I

A

R

D

E

L
x
D

S
x
I

A

L

T

N

T

T

D

D

W

L

A

S

R

K

A

L

L

L

S

Q

G

D

V

I

D

D

L

V

V

V

V

Y

H

H

A
x
L

A
|
A

R

I

V
x
P

H

G

V

V

M
x
R

K

T

E

S

T

W

A

G

S

K

D

D

S

-

L

F

A

Q

E

P

F

Y

R

V

R

T

V

N

N

N

V

I

D

M

G

V

T

T

L

Q

N

Q

L

L

A

L

R

E

Q

A

A

C

A

K

A

H

A

I

G

K

V

L

R

D

R

K

F

F

I

I

F

H

I
|
I

S

S

S
x
T

I
x
S

K
x
S

V

V

N

Y

G

G

E

E

S

K

S

S

Q

-

P

-

G

-

Q

G

P

A

L

V

R

S

A

E

D

D

D

L

S

L

P

P

A

I

P

P

Q

L

D

S

A

P

Y
x
F

G

G

V

V

S

T

K
|
K

H

L

E

S

A

G

E

E

Q

H

G

L

L

C

R

H

Q

V

L

Y

A

H

A

K

A

N

T

F

G

H

M

I

E

P

V

I

V

V

V

I

I

L

R

R

P
x
Y

V
x
F

L
x
T

V
|
V

Y

Y

G

G

P

P

G

R

V

Q

K
x
R

A

P

N

D

-
x
M

-
x
A

F

F

H

H

S
x
R

M

L

M

I

R

K

W

Q

L

M

Q

L

R

E

G

D

V

K

P

P

L

L

P
x
T

-

I

F
|
F

G

G

A

D

V

G

C

T

N
x
Q

R

T

R
|
R

S

D

L

F

V

T

S

Y

L

I

A

D

N

D

L

C

V

I

active site: T126 (≠ S119), S127 (≠ I120), S128 (≠ K121), F149 (≠ Y145), K153 (= K149)
binding nicotinamide-adenine-dinucleotide: G7 (= G10), G10 (= G13), F11 (= F14), I12 (≠ V15), D32 (≠ S35), H33 (≠ R36), F34 (≠ D37), I35 (≠ L38), K43 (≠ S42), D62 (≠ L54), I63 (≠ S55), L81 (≠ A73), A82 (= A74), A83 (= A75), I124 (= I117), T126 (≠ S119), K153 (= K149), Y176 (≠ P172), T178 (≠ L174), V179 (= V175), R185 (≠ K181), M188 (vs. gap)
binding (2~{R},3~{S},4~{R},5~{R},6~{R})-6-[[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3-fluoranyl-4,5-bis(oxidanyl)oxane-2-carboxylic acid: P85 (≠ V77), R88 (≠ M80), T126 (≠ S119), S127 (≠ I120), S128 (≠ K121), F149 (≠ Y145), F177 (≠ V173), T178 (≠ L174), R185 (≠ K181), M188 (vs. gap), A189 (vs. gap), R192 (≠ S186), T204 (≠ P198), F206 (= F199), Q211 (≠ N204), R213 (= R206)

Sites not aligning to the query:

binding (2~{R},3~{S},4~{R},5~{R},6~{R})-6-[[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3-fluoranyl-4,5-bis(oxidanyl)oxane-2-carboxylic acid: 250, 276

6bwlA X-ray structure of pal from bacillus thuringiensis (see paper)
26% identity, 94% coverage: 6:310/323 of query aligns to 3:302/313 of 6bwlA

query
sites
6bwlA

I

I

L

L

V

V

T

T

G
|
G

A

G

S

A

G
|
G

F
|
F

V
x
I

G

G

G

R

A

W

L

V

C

V

R

K

Q

R

L

L

A

L

-

Q

-

D

-

K

-

H

-

E

-

V

-

W

T

I

L

L

G
x
D

S
x
N

F
x
L

A

A

I
x
N

R
x
S

A

T

S

A

R

N

D

I

L

T

G

E

G

F

A

A

S

H

V

D

A

L

G

N

I

L

Q

K

A

Q

V

C

T

I

V

Q

A

G

D
|
D

L
x
I

S

K

A

D

T

K

D

L

W

V

A

A

R

Q

A

L

L

F

-

E

-

N

S

N

G

S

V

F

D

D

L

L

V

C

V

Y

H

H

A
x
L

A
|
A

R

S

V
x
I

H

N

V

V

M

-

K

Q

E

D

T

S

A

I

S

D

D

D

S

A

L

R

A

A

E

T

F

F

R

E

R

N

V

D

N

T

V

I

D

-

G

G

T

T

L

F

N

N

L

L

A

L

R

E

Q

Q

A

C

A

L

A

N

A

Y

G

D

V

V

R

K

R

-

F

M

I

V

F

F

I
x
M

S

S

S
x
T

I
x
C

K
x
M

V

V

N

Y

G

D

E

K

S

A

S

T

Q

N

P

I

G

-

Q

Q

P

G

L

I

R

S

A

E

D

L

D

D

S

P

P

I

A

K

P

P

Q

A

D

S

A

P

Y
|
Y

G

A

V

G

S

S

K
|
K

H

I

E

A

A

A

E

E

Q

N

G

M

L

V

R

L

Q

S

L

Y

A

Y

A

A

T

Y

G

K

M

L

E

P

V

V

I

I

R

R

P

P

V

F

L
x
N

V
x
T

Y

Y

G

G

P

P

-

F

-

Q

-

K

-

T

-

G

-

E

-

G

G
|
G

V
|
V

K

V

A

A

N

I

F

F

H

-

S

-

M

-

M

I

R

N

W

N

L

K

Q

L

R

D

G

N

V

V

P

P

L

L

P
x
N

-
x
I

F
x
Y

G

G

A

D

V

G

C

K

N
x
Q

R

T

R
|
R

S

D

L

L

V

L

S

Y

L

V

A

E

N

D

L

C

V

A

D

D

L

F

V

V

T

A

C

A

I

G

D

Y

H

S

P

A

R

K

A

A

A

N

N

G

Q

H

T

I

F

I

L

N

A

A

S

G

D

T

G

G

D

Q

D

D

V

I

S

S

L
x
I

T

N

Q

K

L

L

L

A

R

E

A

-

L

-

G

-

L

L

A

I

L

S

G

G

R

N

P

K

A

V

R

S

L

I

L

Q

P

H

V

V

P

T

A

H

G

-

L

-

R

-

G

-

A

-

V

-

L

-

I

I

G

H

R

P

R

Q

D

S

L
x
E

A

I

Q

Q

R

K

L

L

F

L

G

-

T

-

L

-

Q

-

V

C

D

N

I

Y

E

E

K

K

N

A

R

K

Q

T

L

I

L

L

G

N

W

W

Y

E

P

P

P

K

C

V

T

S

L

L

E

E

Q

D

G

G

L

V

active site: T122 (≠ S119), C123 (≠ I120), M124 (≠ K121), Y147 (= Y145), K151 (= K149)
binding nicotinamide-adenine-dinucleotide: G7 (= G10), G10 (= G13), F11 (= F14), I12 (≠ V15), D31 (≠ G27), N32 (≠ S28), L33 (≠ F29), N35 (≠ I31), S36 (≠ R32), D57 (= D53), I58 (≠ L54), L79 (≠ A73), A80 (= A74), A81 (= A75), I83 (≠ V77), M120 (≠ I117), K151 (= K149), N176 (≠ L174), T177 (≠ V175)
binding uridine-5'-diphosphate: N176 (≠ L174), G189 (= G179), V190 (= V180), N205 (≠ P198), I206 (vs. gap), Y207 (≠ F199), Q212 (≠ N204), R214 (= R206), I250 (≠ L242), E275 (≠ L279)

6x3bB Structure of rmd from pseudomonas aeruginosa complexed with NADPH
32% identity, 55% coverage: 6:184/323 of query aligns to 4:169/297 of 6x3bB

query
sites
6x3bB

I

L

L

F

V

V

T

T

G
|
G

A

L

S
|
S

G
|
G

F
|
F

V
|
V

G

G

G

K

A

H

L

L

C

Q

R

A

Q

Y

L

L

A

A

-

A

-

H

T

T

L

P

G

W

S

A

F

L

A

L

I

P

R

V

A

P

A

H

S

R

R

Y

D
|
D

L
|
L

G

-

A

-

S

-

V

-

A

-

G

-

I

L

Q

E

A

P

V

D

T

S

V

L

A

G

D

D

L

L

S

-

A

-

T

-

D

-

W

W

A

P

R

E

A

L

L

-

S

-

G

-

V

P

D

D

L

A

V

V

V

I

H

H

A
x
L

A
|
A

A
x
G

R

Q

V
x
T

H

Y

V

V

M

-

K

P

E

E

T

A

A

F

S

R

D

D

S

P

L

-

A

A

E

R

F

T

R

L

R

Q

V

I

N

N

V

L

D

L

G

G

T

T

L

L

N

N

L

L

A

L

R

Q

Q

A

A

L

A

K

A

A

A

R

G

G

V

F

R

S

-

G

R

T

F

F

I

L

F

Y

I
|
I

S

S

S
|
S

I
x
G

K
x
D

V

V

N

Y

G

G

E

Q

S

V

S

A

Q

E

P

A

G

A

Q

L

P

P

L

I

R

H

A

E

D

E

D

L

S

I

P

P

A

H

P

P

Q

R

D

N

A

P

Y
|
Y

G

A

V

V

S

S

K
|
K

H

L

E

A

A

A

E

E

Q

S

G

L

L

C

R

L

Q

Q

L

W

A

G

A

I

A

T

T

E

G

G

M

W

E

R

V

V

V

L

V

V

I

A

R

R

P

P

V

F

L

N

V
x
H

Y

I

G

G

P

P

G

G

V
x
Q

K

K

A

D

N

S

F

F

active site: S104 (= S119), G105 (≠ I120), D106 (≠ K121), Y130 (= Y145), K134 (= K149)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G8 (= G10), S10 (= S12), G11 (= G13), F12 (= F14), V13 (= V15), D38 (= D37), L39 (= L38), L59 (≠ A73), A60 (= A74), G61 (≠ A75), T63 (≠ V77), I102 (= I117), Y130 (= Y145), K134 (= K149), H160 (≠ V175), Q165 (≠ V180)
binding pyrophosphate 2-: D106 (≠ K121)

Sites not aligning to the query:

binding pyrophosphate 2-: 199

6x3bA Structure of rmd from pseudomonas aeruginosa complexed with NADPH
32% identity, 55% coverage: 6:184/323 of query aligns to 8:173/300 of 6x3bA

query
sites
6x3bA

I

L

L

F

V

V

T

T

G
|
G

A

L

S
|
S

G
|
G

F
|
F

V
|
V

G

G

G

K

A

H

L

L

C

Q

R

A

Q

Y

L

L

A

A

-

A

-

H

T

T

L

P

G

W

S

A

F

L

A

L

I

P

R

V

A

P

A

H

S

R

R

Y

D
|
D

L
|
L

G

-

A

-

S

-

V

-

A

-

G

-

I

L

Q

E

A

P

V

D

T

S

V

L

A

G

D

D

L

L

S

-

A

-

T

-

D

-

W

W

A

P

R

E

A

L

L

-

S

-

G

-

V

P

D

D

L

A

V

V

V

I

H

H

A
x
L

A
|
A

A
x
G

R

Q

V
x
T

H

Y

V

V

M

-

K

P

E

E

T

A

A

F

S

R

D

D

S

P

L

-

A

A

E

R

F

T

R

L

R

Q

V

I

N

N

V

L

D

L

G

G

T

T

L

L

N

N

L

L

A

L

R

Q

Q

A

A

L

A

K

A

A

A

R

G

G

V

F

R

S

-

G

R

T

F

F

I

L

F

Y

I

I

S

S

S
|
S

I
x
G

K
x
D

V

V

N

Y

G

G

E

Q

S

V

S

A

Q

E

P

A

G

A

Q

L

P

P

L

I

R

H

A

E

D

E

D

L

S

I

P

P

A

H

P

P

Q

R

D

N

A

P

Y
|
Y

G

A

V

V

S

S

K
|
K

H

L

E

A

A

A

E

E

Q

S

G

L

L

C

R

L

Q

Q

L

W

A

G

A

I

A

T

T

E

G

G

M

W

E

R

V

V

V

L

V

V

I

A

R

R

P

P

V

F

L

N

V
x
H

Y

I

G

G

P

P

G

G

V
x
Q

K

K

A

D

N

S

F

F

active site: S108 (= S119), G109 (≠ I120), D110 (≠ K121), Y134 (= Y145), K138 (= K149)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G12 (= G10), S14 (= S12), G15 (= G13), F16 (= F14), V17 (= V15), D42 (= D37), L43 (= L38), L63 (≠ A73), A64 (= A74), G65 (≠ A75), T67 (≠ V77), Y134 (= Y145), K138 (= K149), H164 (≠ V175), Q169 (≠ V180)

6dntA Udp-n-acetylglucosamine 4-epimerase from methanobrevibacter ruminantium m1 in complex with udp-n-acetylmuramic acid (see paper)
26% identity, 55% coverage: 1:178/323 of query aligns to 1:177/310 of 6dntA

query
sites
6dntA

M

M

E

K

R

D

R

K

T

N

I

V

L

V

V

V

T

T

G
|
G

A

G

S

L

G
|
G

F
|
F

V
x
I

G

G

G

S

A

H

L

I

C

V

R

D

Q

A

L

L

A

I

T

D

L

D

G

N

S

K

F

V

A

T

I

I

-

I

-
x
D

R
x
N

A
x
L

A
x
S

S
|
S

R
x
G

D

K

L

M

G

E

G

N

A

L

S

N

V

N

A

P

G

N

I

H

Q

E

A

N

V

L

T

T

V

I

-

I

-

K

A

E

D
|
D

L
|
L

S

-

A

M

T

D

T

A

D

D

W

L

A

E

R

K

A

I

L

L

S

K

G

D

V

K

D

D

L

Y

V

V

V

F

H

H

A
x
L

A
|
A

R

L

V
x
A

H

S

V

V

M

-

K

-

E

-

T

-

A

-

S

P

D

G

S

S

L

V

A

A

E

E

-

P

-

L

-

R

F

Y

R

N

R

Q

V

N

N

N

V

I

D

D

G

A

T

S

L

L

N

K

L

L

A

F

R

I

Q

A

A

C

A

K

A

N

G

N

V

I

R

K

F

V

I

I

F

F

I
x
S

S
|
S

I
x
S

K
x
A

V

V

N

Y

G

G

E

E

S

N

S

-

Q

-

P

P

G

N

Q

M

P

P

L

L

R

K

A

E

D

S

D

E

S

N

P

F

A

L

P

P

Q

C

D

S

A

P

Y
|
Y

G

A

V

A

S

Q

K
|
K

H

A

E

S

A

C

E

E

Q

L

G

Y

L

L

R

K

Q

S

L

F

A

H

A

E

A

S

T

Y

G

G

M

L

E

D

V

Y

V

V

V

A

I

L

R

R

P
x
Y

V
x
F

L
x
N

V
|
V

Y

F

G

G

P

P

active site: S120 (= S119), S121 (≠ I120), A122 (≠ K121), Y144 (= Y145), K148 (= K149)
binding (2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoic acid: A80 (≠ V77), S120 (= S119), S121 (≠ I120), Y144 (= Y145), F172 (≠ V173), N173 (≠ L174)
binding nicotinamide-adenine-dinucleotide: G10 (= G10), G13 (= G13), F14 (= F14), I15 (≠ V15), D33 (vs. gap), N34 (≠ R32), L35 (≠ A33), S36 (≠ A34), S37 (= S35), G38 (≠ R36), D57 (= D53), L58 (= L54), L76 (≠ A73), A77 (= A74), A78 (= A75), A80 (≠ V77), S118 (≠ I117), S119 (= S118), Y144 (= Y145), K148 (= K149), Y171 (≠ P172), V174 (= V175)

Sites not aligning to the query:

1r6dA Crystal structure of desiv double mutant (dtdp-glucose 4,6- dehydratase) from streptomyces venezuelae with NAD and dau bound (see paper)
29% identity, 54% coverage: 6:178/323 of query aligns to 3:184/322 of 1r6dA

query
sites
1r6dA

I

L

L

L

V

V

T

T

G

G

A

G

S

A

G
|
G

F
|
F

V
x
I

G

G

G

S

A

H

L

F

C

V

R

R

Q

Q

L

L

A

-

T

-

L

-

G

-

S

-

F

-

A

-

I

L

R

A

A

G

A

A

S

Y

R

P

D

D

L

V

G

P

G

A

A

D

S

E

V

V

A

I

G

V

I

L

Q
x
D

A
x
S

V
x
L

T
|
T

V

Y

A
|
A

-
x
G

-

N

-

R

-

A

-

N

-

L

-

A

-

P

-

V

-

D

-

A

-

D

-

P

-

R

-

L

-

R

-

F

-

V

-

H

-

G

D
|
D

L
x
I

S

R

A

D

T

A

T

G

D

L

W

L

A

A

R

R

A

E

L

L

S

R

G

G

V

V

D

D

L

A

V

I

V

V

H

H

A
x
F

A
|
A

R

E

V
x
S

H
|
H

V

V

M

D

K

R

E

S

T

I

A

A

S

G

D

A

S

S

L

V

A

-

E

-

F

F

R

T

R

E

V
x
T

N

N

V

V

D

Q

G

G

T

T

L

Q

N

T

L

L

A

L

R

Q

Q

C

A

A

A

V

A

D

A

A

G

G

V

V

R

G

R

R

F

V

I

V

F

H

I
x
V

S
|
S

S
x
T

I
x
N

K
x
Q

V

V

N

Y

G

G

E

S

-

I

-

D

-

S

-

G

S

S

S

W

Q

T

P

E

G

S

Q

S

P

P

L

L

R

E

A

-

D

-

S

-

P

-

A

-

P

P

Q

N

D

S

A

P

Y
|
Y

G

A

V

A

S

S

K
|
K

H

A

E

G

A

S

E

D

Q

L

G

V

L

A

R

R

Q

A

L

Y

A

H

A

R

A

T

T

Y

G

G

M

L

E

D

V

V

V

R

V

I

I

T

R

R

P

C

V

C

L
x
N

V
x
N

Y

Y

G

G

P

P

active site: T127 (≠ S119), N128 (≠ I120), Q129 (≠ K121), Y151 (= Y145), K155 (= K149)
binding 2'deoxy-thymidine-5'-diphospho-alpha-d-glucose: S87 (≠ V77), H88 (= H78), T127 (≠ S119), N128 (≠ I120), Q129 (≠ K121), Y151 (= Y145), N180 (≠ L174)
binding nicotinamide-adenine-dinucleotide: G10 (= G13), F11 (= F14), I12 (≠ V15), D37 (≠ Q47), S38 (≠ A48), L39 (≠ V49), T40 (= T50), A42 (= A52), G43 (vs. gap), D63 (= D53), I64 (≠ L54), F83 (≠ A73), A84 (= A74), A85 (= A75), S87 (≠ V77), T102 (≠ V94), V125 (≠ I117), S126 (= S118), Y151 (= Y145), K155 (= K149), N181 (≠ V175)

Sites not aligning to the query:

binding 2'deoxy-thymidine-5'-diphospho-alpha-d-glucose: 190, 191, 206, 208, 215, 250, 274, 277, 281

1r66A Crystal structure of desiv (dtdp-glucose 4,6-dehydratase) from streptomyces venezuelae with NAD and tyd bound (see paper)
29% identity, 54% coverage: 6:178/323 of query aligns to 3:184/322 of 1r66A

query
sites
1r66A

I

L

L

L

V

V

T

T

G

G

A

G

S

A

G
|
G

F
|
F

V
x
I

G

G

G

S

A

H

L

F

C

V

R

R

Q

Q

L

L

A

-

T

-

L

-

G

-

S

-

F

-

A

-

I

L

R

A

A

G

A

A

S

Y

R

P

D

D

L

V

G

P

G

A

A

D

S

E

V

V

A

I

G

V

I

L

Q
x
D

A
x
S

V
x
L

T
|
T

V

Y

A

A

-
x
G

-

N

-

R

-

A

-

N

-

L

-

A

-

P

-

V

-

D

-

A

-

D

-

P

-

R

-

L

-

R

-

F

-

V

-

H

-

G

D
|
D

L
x
I

S

R

A

D

T

A

T

G

D

L

W

L

A

A

R

R

A

E

L

L

S

R

G

G

V

V

D

D

L

A

V

I

V

V

H

H

A
x
F

A
|
A

R

E

V
x
S

H
|
H

V

V

M

D

K

R

E

S

T

I

A

A

S

G

D

A

S

S

L

V

A

-

E

-

F

F

R

T

R

E

V
x
T

N

N

V

V

D

Q

G

G

T

T

L

Q

N

T

L

L

A

L

R

Q

Q

C

A

A

A

V

A

D

A

A

G

G

V

V

R

G

R

R

F

V

I

V

F

H

I
x
V

S
|
S

S
x
T

I
x
D

K
x
E

V

V

N

Y

G

G

E

S

-

I

-

D

-

S

-

G

S

S

S

W

Q

T

P

E

G

S

Q

S

P

P

L

L

R

E

A

-

D

-

S

-

P

-

A

-

P

P

Q

N

D

S

A

P

Y
|
Y

G

A

V

A

S

S

K
|
K

H

A

E

G

A

S

E

D

Q

L

G

V

L

A

R

R

Q

A

L

Y

A

H

A

R

A

T

T

Y

G

G

M

L

E

D

V

V

V

R

V

I

I

T

R

R

P

C

V

C

L
x
N

V
x
N

Y

Y

G

G

P

P

active site: T127 (≠ S119), D128 (≠ I120), E129 (≠ K121), Y151 (= Y145), K155 (= K149)
binding nicotinamide-adenine-dinucleotide: G10 (= G13), F11 (= F14), I12 (≠ V15), D37 (≠ Q47), S38 (≠ A48), L39 (≠ V49), T40 (= T50), G43 (vs. gap), D63 (= D53), I64 (≠ L54), F83 (≠ A73), A84 (= A74), A85 (= A75), S87 (≠ V77), T102 (≠ V94), V125 (≠ I117), S126 (= S118), Y151 (= Y145), K155 (= K149), N181 (≠ V175)
binding thymidine-5'-diphosphate: H88 (= H78), E129 (≠ K121), N180 (≠ L174)

Sites not aligning to the query:

binding thymidine-5'-diphosphate: 190, 191, 206, 208, 215, 250, 274, 277

3bxxA Binding of two substrate analogue molecules to dihydroflavonol 4-reductase alters the functional geometry of the catalytic site (see paper)
29% identity, 56% coverage: 4:183/323 of query aligns to 1:196/324 of 3bxxA

query
sites
3bxxA

R

E

T

T

I

V

L

C

V

V

T

T

G

G

A

A

S
|
S

G
|
G

F
|
F

V
x
I

G

G

G

S

A

W

L

L

C

V

R

M

Q

R

L

L

A

L

T

E

L

R

G

G

S

-

F

Y

A

T

I

V

R

R

A

A

A

T

S

V

R
|
R

D

D

L

-

G

-

G

P

A

T

S

N

V

V

A

K

G
x
K

I

V

Q

K

-

H

-

L

-

D

-

L

-

P

-

K

-

A

-

E

-

T

-

H

-

L

A

T

V

L

T

W

V

K

A

A

D
|
D

L
|
L

S

A

A

D

T

E

T

G

D

S

W

F

A

D

R

E

A

A

L

I

S

K

G

G

V

C

D

T

L

G

V

V

V

F

H

H

A
x
V

A

A

A
x
T

R
x
P

V

-

H

-

V

-

M

M

K

D

E

F

T

E

A

S

S

K

D

D

S

P

L

E

A

N

E

E

F

V

R

I

R

K

V

P

N

T

V

I

D

E

G

G

T

M

L

L

N

G

L

I

A

M

R

K

Q

S

A

C

A

A

G

K

-

T

V

V

R

R

F

L

I

V

F

F

I

T

S

S

S
|
S

I

A

-
x
G

K

T

V

V

N

N

G

I

E

Q

S

E

S

H

Q

Q

P

-

G

-

Q

-

P

-

L

L

R

P

A

V

D

Y

D

D

S

E

P

S

A

C

P

W

Q

S

D

D

A

M

-

E

-

F

-

C

-

R

-

A

-

K

-

M

-

T

-

A

-

W

-

M

Y
|
Y

G
x
F

V

V

S

S

K

K

H

T

E

L

A

A

E

E

Q

Q

G

A

L

A

R

W

Q

K

L

Y

A

A

A

K

A

E

T

N

G

N

M

I

E

D

V

F

V

I

V

T

I

I

R

I

P
|
P

V

T

L
|
L

V
|
V

Y

V

G

G

P

P

G

F

V

I

K

M

A

S

N

S

binding nadp nicotinamide-adenine-dinucleotide phosphate: S9 (= S12), G10 (= G13), F11 (= F14), I12 (≠ V15), R32 (= R36), K39 (≠ G45), D59 (= D53), L60 (= L54), V79 (≠ A73), T81 (≠ A75), P82 (≠ R76), P185 (= P172), L187 (= L174), V188 (= V175)
binding 3,5,7,3',4'-pentahydroxyflavone: S123 (= S119), G125 (vs. gap), Y158 (= Y145), F159 (≠ G146)

Sites not aligning to the query:

binding nadp nicotinamide-adenine-dinucleotide phosphate: 199, 200

2nnlD Binding of two substrate analogue molecules to dihydroflavonol-4- reductase alters the functional geometry of the catalytic site
29% identity, 56% coverage: 4:183/323 of query aligns to 1:196/324 of 2nnlD

query
sites
2nnlD

R

E

T

T

I

V

L

C

V

V

T

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binding (2s)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-4h-chromen-4-one: F85 (≠ E82), A124 (≠ I120), N128 (= N123), Y158 (= Y145), L187 (= L174)
binding nadp nicotinamide-adenine-dinucleotide phosphate: S9 (= S12), G10 (= G13), F11 (= F14), I12 (≠ V15), R32 (= R36), K39 (≠ G45), D59 (= D53), L60 (= L54), V79 (≠ A73), A80 (= A74), T81 (≠ A75), T121 (≠ I117), Y158 (= Y145), K162 (= K149), P185 (= P172), T186 (≠ V173), V188 (= V175)

Sites not aligning to the query:

Query Sequence

>PP_1803 FitnessBrowser__Putida:PP_1803
MERRTILVTGASGFVGGALCRQLATLGSFAIRAASRDLGGASVAGIQAVTVADLSATTDW
ARALSGVDLVVHAAARVHVMKETASDSLAEFRRVNVDGTLNLARQAAAAGVRRFIFISSI
KVNGESSQPGQPLRADDSPAPQDAYGVSKHEAEQGLRQLAAATGMEVVVIRPVLVYGPGV
KANFHSMMRWLQRGVPLPFGAVCNRRSLVSLANLVDLVVTCIDHPRAANQTFLASDGDDV
SLTQLLRALGLALGRPARLLPVPAGLLRGAVLLIGRRDLAQRLFGTLQVDIEKNRQLLGW
YPPCTLEQGLNMTARSFLGARRP

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