SitesBLAST

P0AET8 7alpha-hydroxysteroid dehydrogenase; 7alpha-HSDH; NAD-dependent 7alpha-hydroxysteroid dehydrogenase; EC 1.1.1.159 from Escherichia coli (strain K12) (see 2 papers)
100% identity, 100% coverage: 1:255/255 of query aligns to 1:255/255 of P0AET8

query
sites
P0AET8

M

M

F

F

N

N

S

S

D

D

N

N

L

L

R

R

L

L

D

D

G

G

K

K

C

C

A

A

I

I

T

T

G

G

A

A

G

G

A

A

G

G

I
|
I

G

G

K

K

E

E

I

I

A

A

I

I

T

T

F

F

A

A

T

T

A

A

G

G

A

A

S

S

V

V

S

S

D
|
D

I
|
I

N

N

A

A

D

D

A

A

N

N

H

H

V

V

D

D

E

E

I

I

Q

Q

L

L

G

G

Q

Q

A

A

F

F

A

A

C

C

R

R

C

C

D
|
D

I
|
I

T

T

S

S

E

E

Q

Q

E

E

L

L

S

S

A

A

L

L

A

A

D

D

F

F

A

A

I

I

S

S

K

K

L

L

G

G

K

K

V

V

D

D

I

I

L

L

V

V

N

N

N
|
N

A

A

G

G

G
|
G

G

G

P

P

K

K

P

P

F

F

D

D

M

M

P

P

M

M

A

A

D

D

F

F

R

R

A

A

Y

Y

E

E

L

L

N

N

V

V

F

F

S

S

F

F

H

H

L

L

S

S

Q

Q

L

L

V

V

A

A

P

P

E

E

M

M

E

E

K

K

N

N

G

G

V

V

I

I

L

L

T

T

I

I

T

T

S
|
S

M

M

A

A

E

E

N
|
N

K

K

N

N

I

I

N

N

M

M

T

T

S

S

Y
|
Y

A

A

S

S

K
|
K

A

A

S

S

H

H

L

L

V

V

R

R

N

N

M

M

A

A

F

F

D

D

L

L

G

G

E

E

K

K

N

N

I

I

R

R

V

V

N

N

G

G

I

I

A

A

P

P

G

G

A

A

I
|
I

L
|
L

T
|
T

D

D

A

A

L

L

K

K

S

S

V

V

I

I

T

T

P

P

E

E

I

I

E

E

Q

Q

K

K

M

M

L

L

Q

Q

H

H

T

T

P

P

I

I

R

R

L

L

G

G

Q

Q

P

P

Q

Q

D

D

I

I

A

A

N

N

A

A

L

L

F

F

L

L

C

C

S

S

P

P

A

A

S

S

W

W

V

V

S

S

G

G

Q

Q

I

I

L

L

T

T

V

V

S

S

G

G

V

V

Q

Q

E

E

L

L

N

N

I23 (= I23) binding
DI 42:43 (= DI 42:43) binding
DI 68:69 (= DI 68:69) binding
N95 (= N95) binding
G99 (= G99) binding
S146 (= S146) binding ; mutation S->A,H: Reduction of the catalytic efficiency by over 65%. No effect on the affinity for cholate and NAD.
N151 (= N151) binding
Y159 (= Y159) binding ; binding ; mutation to F: Loss of activity.; mutation to H: Reduction of the catalytic efficiency by 87.7%. No effect on the affinity for cholate and NAD.
K163 (= K163) binding ; mutation to I: Reduction of the catalytic efficiency by 95%. No effect on the affinity for cholate and NAD.; mutation to R: Reduction of the catalytic efficiency by 35%. No effect on the affinity for cholate and NAD.
ILT 192:194 (= ILT 192:194) binding

1ahhA 7 alpha-hydroxysteroid dehydrogenase complexed with NAD+ (see paper)
100% identity, 99% coverage: 1:253/255 of query aligns to 1:253/253 of 1ahhA

query
sites
1ahhA

M

M

F

F

N

N

S

S

D

D

N

N

L

L

R

R

L

L

D

D

G

G

K

K

C

C

A

A

I

I

T

T

G
|
G

A

A

G

G

A
|
A

G
|
G

I

I

G

G

K

K

E

E

I

I

A

A

I

I

T

T

F

F

A

A

T

T

A

A

G

G

A

A

S

S

V

V

S

S

D
|
D

I
|
I

N

N

A

A

D

D

A

A

N

N

H

H

V

V

D

D

E

E

I

I

Q

Q

L

L

G

G

Q

Q

A

A

F

F

A

A

C

C

R

R

C
|
C

D
|
D

I
|
I

T

T

S

S

E

E

Q

Q

E

E

L

L

S

S

A

A

L

L

A

A

D

D

F

F

A

A

I

I

S

S

K

K

L

L

G

G

K

K

V

V

D

D

I

I

L

L

V

V

N

N

N
|
N

A

A

G
|
G

G

G

P

P

K

K

P

P

F

F

D

D

M

M

P

P

M

M

A

A

D

D

F

F

R

R

A

A

Y

Y

E

E

L

L

N

N

V

V

F

F

S

S

F

F

H

H

L

L

S

S

Q

Q

L

L

V

V

A

A

P

P

E

E

M

M

E

E

K

K

N

N

G

G

V

V

I

I

L

L

T

T

I

I

T
|
T

S
|
S

M

M

A

A

E

E

N

N

K

K

N

N

I

I

N

N

M
|
M

T

T

S

S

Y
|
Y

A

A

S

S

K
|
K

A

A

S

S

H

H

L

L

V

V

R

R

N

N

M

M

A

A

F

F

D

D

L

L

G

G

E

E

K

K

N

N

I

I

R

R

V

V

N

N

G

G

I

I

A

A

P
|
P

G
|
G

A

A

I
|
I

L

L

T

T

D

D

A

A

L

L

K

K

S

S

V

V

I

I

T

T

P

P

E

E

I

I

E

E

Q

Q

K

K

M

M

L

L

Q

Q

H

H

T

T

P

P

I

I

R

R

L

L

G

G

Q

Q

P

P

Q

Q

D

D

I

I

A

A

N

N

A

A

L

L

F

F

L

L

C

C

S

S

P

P

A

A

S

S

W

W

V

V

S

S

G

G

Q

Q

I

I

L

L

T

T

V

V

S

S

G

G

V

V

Q

Q

E

E

active site: G22 (= G22), S146 (= S146), M156 (= M156), Y159 (= Y159), K163 (= K163)
binding nicotinamide-adenine-dinucleotide: G18 (= G18), A21 (= A21), D42 (= D42), I43 (= I43), C67 (= C67), D68 (= D68), I69 (= I69), N95 (= N95), G97 (= G97), T145 (= T145), Y159 (= Y159), K163 (= K163), P189 (= P189), G190 (= G190), I192 (= I192)

8hsaA Brucella melitensis 7-alpha-hydroxysteroid dehydrogenase mutant: 1-53 truncation/m196i/i258m/k262t-NAD+
62% identity, 96% coverage: 7:252/255 of query aligns to 3:248/248 of 8hsaA

query
sites
8hsaA

L

F

R

H

L

L

D

N

G

D

K

A

C

V

A

A

I

I

I

V

T

T

G
|
G

A

A

G

A

A

A

G

G

I
|
I

G

G

K

R

E

A

I

I

A

A

I

G

T

T

F

F

A

A

T

K

A

A

G

G

A

A

S

S

V

V

S

T

D
|
D

I
x
L

N

K

A

S

D

E

A

G

A

A

N

E

H

A

V

V

V

A

D

A

E

A

I

I

Q

R

Q

Q

L

A

G

G

Q

K

A

A

F

I

A

G

C

L

R

E

C
|
C

D
x
N

I
x
V

T

T

S

D

E

E

Q

Q

E

H

L

R

S

E

A

A

L

V

A

I

D

K

F

A

A

A

I

L

S

D

K

Q

L

F

G

G

K

K

V

I

D

T

I

V

L

L

V

V

N

N

N
|
N

A
|
A

G
|
G

G

G

P

P

K

K

P

P

F

F

D

D

M

M

P

P

M

M

A

S

D

D

F

F

R

E

R

W

A

A

Y

F

E

K

L

L

N

N

V

L

F

F

S

S

F

L

F

F

H

R

L

L

S

S

Q

Q

L

L

V

A

A

A

P

P

E

H

M

M

E

Q

K

K

N

A

G

G

V

A

I

I

L

L

T

N

I
|
I

T
x
S

S

S

M

I

A

A

A

G

E

E

N

N

K

T

N

N

I

V

N

R

M

M

T

A

S

S

Y
|
Y

A

G

S

S

K
|
K

A

A

A

V

S

N

H

H

L

L

V

T

R

R

N

N

M

I

A

A

F

F

D

D

L

V

G

G

E

P

K

M

N

G

I

I

R

R

V

V

N

N

G

A

I

I

A

A

P
|
P

G
|
G

A

A

I

M

L

K

T

T

D

D

A

A

L

L

K

A

S

T

V

V

I

L

T

T

P

P

E

E

I

I

E

E

Q

R

K

A

M

M

L

L

Q

K

H

H

T

T

P

P

I

L

R

G

R

R

L

L

G

G

Q

E

P

A

Q

Q

D

D

I

I

A

A

N

N

A

A

L

L

F

F

L

L

C

C

S

S

P

P

A

A

S

A

W

W

V

I

S

S

G

G

Q

Q

I

V

L

L

T

T

V

V

S

S

G

G

V

V

Q

Q

binding nicotinamide-adenine-dinucleotide: G14 (= G18), I19 (= I23), D38 (= D42), L39 (≠ I43), C63 (= C67), N64 (≠ D68), V65 (≠ I69), N91 (= N95), A92 (= A96), G93 (= G97), I140 (= I144), S141 (≠ T145), Y155 (= Y159), K159 (= K163), P185 (= P189), G186 (= G190)

6ixmC Crystal structure of the ketone reductase chkred20 from the genome of chryseobacterium sp. Ca49 complexed with NAD (see paper)
37% identity, 95% coverage: 9:249/255 of query aligns to 3:244/248 of 6ixmC

query
sites
6ixmC

L

L

D

D

G

N

K

K

C

V

A

A

I

L

I

V

T

T

G
|
G

A

A

G

G

A
x
S

G
|
G

I
|
I

G

G

K

L

E

A

I

V

A

A

I

H

T

S

F

Y

A

A

T

K

A

E

G

G

A

A

S

K

V

V

V

I

V

V

S

S

D
|
D

I
|
I

N

N

A

E

D

D

A

H

A

G

N

N

H

K

V

A

V

V

D

E

E

D

I

I

Q

K

Q

A

L

Q

G

G

Q

E

A

A

F

S

A

F

C

V

R

K

C
x
A

D
|
D

I
x
T

T

S

S

N

E

P

Q

E

E

E

L

V

S

E

A

A

L

L

A

V

D

K

F

R

A

T

I

V

S

E

K

I

L

Y

G

G

K

R

V

L

D

D

I

I

L

A

V

C

N

N

N
|
N

A
|
A

G

G

G

I

G

G

P

E

K

Q

P

A

F

L

-

A

-

G

D

D

M

Y

P

G

M

L

A

D

D

S

F

W

R

R

R

K

A

V

Y

L

E

S

L

I

N

N

V

L

F

D

S

G

F

V

F

F

H

Y

L

G

S

C

Q

K

L

Y

V

E

A

L

P

E

E

Q

M

M

E

E

K

K

N

N

G

G

V

V

I

I

L

V

T

N

I
x
M

T

A

S
|
S

M

I

A

H

A

G

E

I

N

V

K

A

N

A

I

P

N

L

M

S

T

S

S

A

Y
|
Y

A

T

S

S

S

A

K
|
K

A

H

A

A

A

V

S

V

H

G

L

L

V

T

R

K

N

N

M

I

A

G

F

A

D

E

L

Y

G

G

E

Q

K

K

N

N

I

I

R

R

V

C

N

N

G

A

I

V

A

G

P
|
P

G
x
A

A
x
Y

I
|
I

L

E

T

T

D

P

A
x
L

L

L

K

E

S

S

V

-

I

L

T

T

P

K

E

E

I

M

E

K

Q

E

K

A

M

L

L

I

Q

S

H

K

T

H

P

P

I

M

R

G

R

R

L

L

G

G

Q

K

P

P

Q

E

D

E

I

V

A

A

N

E

A

L

A

V

L

L

F

F

L

L

C

S

S

S

P

E

A

K

A

S

S

S

W

F

V

M

S

T

G

G

Q

G

I

Y

L

Y

T

L

V

V

S

D

G

G

active site: G16 (= G22), S142 (= S146), Y155 (= Y159), K159 (= K163)
binding nicotinamide-adenine-dinucleotide: G12 (= G18), S15 (≠ A21), G16 (= G22), I17 (= I23), D36 (= D42), I37 (= I43), A61 (≠ C67), D62 (= D68), T63 (≠ I69), N89 (= N95), A90 (= A96), M140 (≠ I144), S142 (= S146), Y155 (= Y159), K159 (= K163), P185 (= P189), A186 (≠ G190), Y187 (≠ A191), I188 (= I192), L192 (≠ A196)

8hfjC Crystal structure of cbar mutant (h162f) in complex with NADP+ and a bulky 1,3-cyclodiketone (see paper)
37% identity, 95% coverage: 8:249/255 of query aligns to 5:258/260 of 8hfjC

query
sites
8hfjC

R

R

L

L

D

D

G

G

K

K

C

V

A

A

I

L

I

V

T

T

G
|
G

A

S

G

G

A
x
R

G

G

I
|
I

G

G

K

A

E

A

I

V

A

A

I

V

T

H

F

L

A

G

T

L

A

L

G

G

A

A

S

K

V

V

S

N

D
x
Y

I
x
A

N
|
N

A
x
S

D

P

A

T

-

H

A

A

N

Q

H

K

V

V

D

D

E

E

I

I

Q

K

Q

Q

L

L

G

G

G

S

Q

D

A

A

F

I

A

A

C

I

R

K

C

A

D
|
D

I
x
V

T

R

S

Q

E

V

Q

P

E

E

L

I

S

V

A

R

L

L

A

F

D

D

F

E

A

A

I

V

S

A

K

H

L

F

G

G

K

Q

V

L

D

D

I

I

L

A

V

V

N

S

N
|
N

A
x
S

G

G

-

V

-

S

G

F

G

G

G

H

P

L

K

K

P

-

F

-

D

D

M

V

P

T

M

E

A

E

D

E

F

F

R

D

R

R

A

V

Y

F

E

S

L
|
L

N

N

V

T

F

R

S

G

F

Q

F

F

H

F

L

V

S

A

Q

R

L

E

V

A

A

Y

P

K

E

H

M

L

E

-

K

N

N

N

G

G

G

R

V

I

I

I

L

M

T
|
T

I

S

T

S

S
x
N

M
x
T

A

S

A

R

E

D

N

F

K

S

N

V

I

P

N

K

M
x
F

T

S

S

L

Y
|
Y

A

S

S

G

S

S

K
|
K

A

G

A

A

A

I

S

D

H

S

L

F

V

V

R

R

N

I

M

F

A

S

F

K

D

D

L

C

G

G

E

D

K

K

N

K

I

I

R

T

V

V

N

N

G

A

I

V

A

A

P
|
P

G

G

A
x
G

I
x
T

L

V

T
|
T

D

D

A
x
M

L

F

K

H

S

D

V
|
V

-

S

-

Q

-

H

-

Y

-

I

-

P

-

N

-

G

-

E

-

T

I

Y

T

T

P

P

E

E

I

E

E

R

Q

Q

K

K

M

M

L

A

Q

A

H

H

-

A

T

S

P

P

I

L

R

H

R

R

L

N

G

G

Q

F

P

P

Q

E

D

D

I

I

A

A

N

R

A

V

L

G

F

F

L

L

C

V

S

S

P

A

A

E

A

G

S

E

W

W

V

I

S

N

G

G

Q

K

I

V

L

L

T

T

V

V

S

D

G

G

binding 2-methyl-2-[(4-methylphenyl)methyl]cyclopentane-1,3-dione: N144 (≠ S146), T145 (≠ M147), F154 (≠ M156), G189 (≠ A191), V198 (= V200)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G15 (= G18), R18 (≠ A21), I20 (= I23), Y39 (≠ D42), A40 (≠ I43), N41 (= N44), S42 (≠ A45), D66 (= D68), V67 (≠ I69), N93 (= N95), S94 (≠ A96), L116 (= L117), T141 (= T143), Y157 (= Y159), K161 (= K163), P187 (= P189), T190 (≠ I192), T192 (= T194), M194 (≠ A196)

Sites not aligning to the query:

binding 2-methyl-2-[(4-methylphenyl)methyl]cyclopentane-1,3-dione: 260

7yb2D Crystal structure of anthrol reductase (cbar) in complex with NADP+ and emodin (see paper)
37% identity, 95% coverage: 8:249/255 of query aligns to 9:262/264 of 7yb2D

query
sites
7yb2D

R

R

L

L

D

D

G

G

K

K

C

V

A

A

I

L

I

V

T

T

G
|
G

A

S

G

G

A
x
R

G
|
G

I
|
I

G

G

K

A

E

A

I

V

A

A

I

V

T

H

F

L

A

G

T

L

A

L

G

G

A

A

S

K

V

V

S

N

D
x
Y

I
x
A

N
|
N

A
x
S

D

P

A

T

-

H

A

A

N

Q

H

K

V

V

D

D

E

E

I

I

Q

K

Q

Q

L

L

G

G

G

S

Q

D

A

A

F

I

A

A

C

I

R

K

C

A

D
|
D

I
x
V

T

R

S

Q

E

V

Q

P

E

E

L

I

S

V

A

R

L

L

A

F

D

D

F

E

A

A

I

V

S

A

K

H

L

F

G

G

K

Q

V

L

D

D

I

I

L

A

V

V

N

S

N
|
N

A
x
S

G

G

-

V

-

S

G

F

G

G

G

H

P

L

K

K

P

-

F

-

D

D

M

V

P

T

M

E

A

E

D

E

F

F

R

D

R

R

A

V

Y

F

E

S

L
|
L

N

N

V

T

F

R

S

G

F

Q

F

F

H

F

L

V

S

A

Q

R

L

E

V

A

A

Y

P

K

E

H

M

L

E

-

K

N

N

N

G

G

G

R

V

I

I

I

L

M

T
|
T

I

S

T
x
S

S

N

M

T

A

S

A

R

E

D

N

F

K

S

N

V

I

P

N

K

M

H

T

S

S

L

Y
|
Y

A

S

S

G

S

S

K
|
K

A

G

A

A

A

I

S

D

H

S

L

F

V

V

R

R

N

I

M

F

A

S

F

K

D

D

L

C

G

G

E

D

K

K

N

K

I

I

R

T

V

V

N

N

G

A

I

V

A

A

P
|
P

G
|
G

A
x
G

I
x
T

L

V

T
|
T

D

D

A
x
M

L
x
F

K

H

S

D

V
|
V

-
x
S

-

Q

-

H

-
x
Y

-

I

-

P

-

N

-

G

-

E

-

T

I

Y

T

T

P

P

E

E

I

E

E

R

Q

Q

K

K

M

M

L

A

Q

A

H

H

-

A

T

S

P

P

I

L

R

H

R

R

L

N

G

G

Q

F

P

P

Q

E

D

D

I

I

A

A

N

R

A

V

L

G

F

F

L

L

C

V

S

S

P

A

A

E

A

G

S

E

W

W

V

I

S

N

G

G

Q

K

I

V

L

L

T

T

V

V

S

D

G

G

binding 3-methyl-1,6,8-trihydroxyanthraquinone: S147 (≠ T145), Y161 (= Y159), G193 (≠ A191), M198 (≠ A196), F199 (≠ L197), V202 (= V200), S203 (vs. gap), Y206 (vs. gap)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G19 (= G18), R22 (≠ A21), G23 (= G22), I24 (= I23), Y43 (≠ D42), A44 (≠ I43), N45 (= N44), S46 (≠ A45), D70 (= D68), V71 (≠ I69), N97 (= N95), S98 (≠ A96), L120 (= L117), T145 (= T143), S147 (≠ T145), Y161 (= Y159), K165 (= K163), P191 (= P189), G192 (= G190), T194 (≠ I192), T196 (= T194), M198 (≠ A196)

8hfkA Crystal structure of cbar mutant (h162f) in complex with NADP+ and halogenated aryl ketone (see paper)
39% identity, 95% coverage: 8:249/255 of query aligns to 5:257/259 of 8hfkA

query
sites
8hfkA

R

R

L

L

D

D

G

G

K

K

C

V

A

A

I

L

I

V

T

T

G
|
G

A

S

G

G

A
x
R

G

G

I
|
I

G

G

K

A

E

A

I

V

A

A

I

V

T

H

F

L

A

G

T

L

A

L

G

G

A

A

S

K

V

V

S

N

D

Y

I
x
A

N
|
N

A
x
S

D

P

A

T

-

H

A

A

N

Q

H

K

V

V

D

D

E

E

I

I

Q

K

Q

Q

L

L

G

G

G

S

Q

D

A

A

F

I

A

A

C

I

R

K

C

A

D
|
D

I

V

T

R

S

Q

E

V

Q

P

E

E

L

I

S

V

A

R

L

L

A

F

D

D

F

E

A

A

I

V

S

A

K

H

L

F

G

G

K

Q

V

L

D

D

I

I

L

A

V

V

N

S

N
|
N

A
x
S

G

G

-

V

-

S

G

F

G

G

G

H

P

L

K

K

P

-

F

-

D

D

M

V

P

T

M

E

A

E

D

E

F

F

R

D

R

R

A

V

Y

F

E

S

L
|
L

N

N

V

T

F

R

S

G

F

Q

F

F

H

-

L

-

S

-

Q

-

L

F

V

V

A

A

P

R

E

E

M

A

E

Y

K

K

-

H

-

L

N

N

G

N

G

G

V

R

I

I

L

I

T

M

I
x
T

T

S

S
|
S

M
x
N

A
x
T

A

S

E

R

N

D

K

S

N

V

I

P

N

K

M
x
F

T

S

S

L

Y
|
Y

A

S

S

G

S

S

K
|
K

A

G

A

A

A

I

S

D

H

S

L

F

V

V

R

R

N

I

M

F

A

S

F

K

D

D

L

C

G

G

E

D

K

K

N

K

I

I

R

T

V

V

N

N

G

A

I

V

A

A

P
|
P

G
|
G

A
x
G

I
x
T

L

V

T
|
T

D

D

A
x
M

L

F

K

H

S

D

V
|
V

-

S

-

Q

-

H

-

Y

-

I

-

P

-

N

-

G

-

E

-

T

I

Y

T

T

P

P

E

E

I

E

E

R

Q

Q

K

K

M

M

L

A

Q

A

H

H

-

A

T

S

P

P

I

L

R

H

R

R

L

N

G

G

Q

F

P

P

Q

E

D

D

I

I

A

A

N

R

A

V

L

G

F

F

L

L

C

V

S

S

P

A

A

E

A

G

S

E

W

W

V

I

S

N

G

G

Q

K

I

V

L

L

T

T

V

V

S

D

G

G

binding 2-bromanyl-1-(4-bromanyl-2-oxidanyl-phenyl)ethanone: S143 (= S146), N144 (≠ M147), T145 (≠ A148), F153 (≠ M156), Y156 (= Y159), G187 (= G190), M193 (≠ A196), V197 (= V200)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G15 (= G18), R18 (≠ A21), I20 (= I23), A40 (≠ I43), N41 (= N44), S42 (≠ A45), D66 (= D68), N93 (= N95), S94 (≠ A96), L116 (= L117), T141 (≠ I144), Y156 (= Y159), K160 (= K163), P186 (= P189), G187 (= G190), G188 (≠ A191), T189 (≠ I192), T191 (= T194), M193 (≠ A196)

Sites not aligning to the query:

binding 2-bromanyl-1-(4-bromanyl-2-oxidanyl-phenyl)ethanone: 259

3o03A Quaternary complex structure of gluconate 5-dehydrogenase from streptococcus suis type 2 (see paper)
37% identity, 97% coverage: 2:249/255 of query aligns to 2:245/254 of 3o03A

query
sites
3o03A

F

F

N

S

S

L

D

D

N

Q

L

F

R

S

L

L

D

K

G

G

K

K

C

I

A

A

I

L

I

V

T

T

G
|
G

A

A

G

S

A
x
Y

G
|
G

I
|
I

G

G

K

F

E

A

I

I

A

A

I

S

T

A

F

Y

A

A

T

K

A

A

G

G

A

A

S

T

V

I

V

V

V

F

S

N

D
|
D

I
|
I

N

N

A

Q

D

E

A
x
L

A

V

N

D

H

R

V

G

V

M

D

A

E

A

I

Y

Q

K

Q

A

L

A

G

G

G

I

Q

N

A

A

F

H

A

G

C

Y

R

V

C

C

D
|
D

I
x
V

T

T

S

D

E

E

Q

D

E

G

L

I

S

Q

A

A

L

M

A

V

D

A

F

Q

A

I

I

E

S

S

K

E

L

V

G

G

K

I

V

I

D

D

I

I

L

L

V

V

N

N

N
|
N

A
|
A

G
|
G

G

I

G
x
I

G

R

P
x
R

K

V

P

P

F

M

-

I

D

E

M

M

P

T

M

A

A

A

D

Q

F

F

R

R

R

Q

A

V

Y

I

E

D

L

I

N

D

V

L

F

N

S

A

F

P

F

F

H

I

L

V

S

S

Q

K

L

A

V

V

A

I

P

P

E

S

M

M

E

I

K

K

N

K

G

G

G

H

G

G

V

K

I

I

L

I

T

N

I
|
I

T

C

S
|
S

M
|
M

A
x
M

A

S

E

E

N

L

K

G

N
x
R

I

E

N

T

M
x
V

T

S

S

A

Y
|
Y

A

A

S

A

K
|
K

A

G

A

L

S

K

H

M

L

L

V

T

R

K

N

N

M

I

A

A

F

S

D

E

L

Y

G

G

E

E

K

A

N

N

I

I

R

Q

V

C

N

N

G

G

I

I

A

G

P
|
P

G

G

A

Y

I

I

L

A

T

T

D

P

A

Q

L

-

K

-

S

-

V

-

I

-

T

T

P

H

E

P

I

F

E

D

Q

Q

K

F

M

I

L

I

Q

A

H

K

T

T

P

P

I

A

R

A

R

R

L

W

G

G

Q

E

P

A

Q

E

D

D

I

L

A

M

N

G

A

P

A

A

L

V

F

F

L

L

C

A

S

S

P

D

A

A

A

S

S

N

W

F

V

V

S

N

G

G

Q

H

I

I

L

L

T

Y

V

V

S

D

G

G

active site: G22 (= G22), S147 (= S146), V157 (≠ M156), Y160 (= Y159), K164 (= K163)
binding calcium ion: S147 (= S146), M148 (= M147), P190 (= P189)
binding D-gluconic acid: I99 (≠ G99), R101 (≠ P101), S147 (= S146), M149 (≠ A148), R154 (≠ N153), Y160 (= Y159)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G18 (= G18), Y21 (≠ A21), G22 (= G22), I23 (= I23), D42 (= D42), I43 (= I43), L47 (≠ A47), D68 (= D68), V69 (≠ I69), N95 (= N95), A96 (= A96), G97 (= G97), I145 (= I144), Y160 (= Y159), K164 (= K163), P190 (= P189)

5fffA Noroxomaritidine/norcraugsodine reductase in complex with NADP+ and piperonal (see paper)
36% identity, 95% coverage: 9:249/255 of query aligns to 9:252/257 of 5fffA

query
sites
5fffA

L

L

D

E

G

G

K

T

C

T

A

A

I

L

I

V

T

T

G
|
G

A

G

G
x
T

A

K

G
|
G

I
|
I

G

G

K

H

E

A

I

I

A

V

I

E

T

E

F

L

A

V

T

G

A

F

G

G

A

A

S

R

V

V

V

Y

V

T

S

C

D

S

I
x
R

N

N

A

E

D

A

A

E

A

L

N

R

H

K

V

C

V

L

D

Q

E

E

I

W

Q

E

Q

N

L

L

G

K

G

Y

Q

D

A

V

F

T

A

G

C

S

R

V

C
|
C

D
|
D

I
x
V

T

S

S

S

E

R

Q

T

E

E

L

R

S

E

A

K

L

L

A

A

D

E

F

E

A

V

I

S

S

S

K

V

L

F

-

N

G

G

K

K

V

L

D

N

I

I

L

L

V

I

N

N

N
|
N

A

A

G

G

G
x
Y

G

V

P

N

K

K

P

P

F

I

D

D

-

G

M

F

P

T

M

A

A

E

D

D

F

F

R

S

R

F

A

L

Y

V

E

A

L

V

N

N

V

L

F

E

S

S

F

A

F

F

H

H

L

L

S

C

Q

Q

L

L

V

A

A

H

P

P

E

M

M

L

E

K

K

A

N

S

G

G

G

T

G

G

V

S

I

I

L

V

T

H

I
|
I

T

S

S

S

M

C

A

C

A

A

E

Q

N

I

K

A

N

I

I

P

N

G

M
x
H

T

S

S

I

Y
|
Y

A

S

S

S

S

T

K
|
K

A

G

A

A

A

I

S

N

H

Q

L

L

V

T

R

R

N

N

M

L

A

A

F

C

D

E

L

W

G

A

E

K

K

D

N

N

I

I

R

R

V

T

N

N

G

S

I

I

A

A

P
|
P

G

G

A
|
A

I
|
I

L

R

T
|
T

D

P

A
x
G

L
x
T

K

E

S

S

-

F

V

V

I

I

T

D

P
x
K

E

D

I

A

E

L

Q

D

K

R

M

E

L

V

Q

S

H

R

T

V

P

P

I

F

R

G

R

R

L

I

G

G

Q

E

P

P

Q

E

D

E

I

V

A

A

N

S

A

L

A

A

L

A

F

F

L

L

C

C

S

M

P

P

A

S

A

A

S

S

W

Y

V

I

S

T

G

G

Q

Q

I

V

L

I

T

C

V

V

S

D

G

G

active site: K206 (≠ P203)
binding 1,3-benzodioxole-5-carbaldehyde: Y100 (≠ G99), H158 (≠ M156)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G18 (= G18), T20 (≠ G20), G22 (= G22), I23 (= I23), R43 (≠ I43), C67 (= C67), D68 (= D68), V69 (≠ I69), N96 (= N95), I146 (= I144), Y161 (= Y159), K165 (= K163), P191 (= P189), A193 (= A191), I194 (= I192), T196 (= T194), G198 (≠ A196), T199 (≠ L197)

5ff9B Noroxomaritidine/norcraugsodine reductase in complex with NADP+ and tyramine (see paper)
36% identity, 95% coverage: 9:249/255 of query aligns to 9:252/257 of 5ff9B

query
sites
5ff9B

L

L

D

E

G

G

K

T

C

T

A

A

I

L

I

V

T

T

G
|
G

A

G

G
x
T

A
x
K

G

G

I
|
I

G

G

K

H

E

A

I

I

A

V

I

E

T

E

F

L

A

V

T

G

A

F

G

G

A

A

S

R

V

V

V

Y

V

T

S

C

D
x
S

I
x
R

N

N

A

E

D

A

A

E

A

L

N

R

H

K

V

C

V

L

D

Q

E

E

I

W

Q

E

Q

N

L

L

G

K

G

Y

Q

D

A

V

F

T

A

G

C

S

R

V

C
|
C

D
|
D

I
x
V

T

S

S

S

E

R

Q

T

E

E

L

R

S

E

A

K

L

L

A

A

D

E

F

E

A

V

I

S

S

S

K

V

L

F

-

N

G

G

K

K

V

L

D

N

I

I

L

L

V

I

N

N

N
|
N

A

A

G

G

G
x
Y

G

V

P

N

K

K

P

P

F

I

D

D

-

G

M

F

P

T

M

A

A

E

D

D

F

F

R

S

R

F

A

L

Y

V

E

A

L

V

N

N

V

L

F

E

S

S

F

A

F

F

H

H

L

L

S

C

Q

Q

L

L

V

A

A

H

P

P

E

M

M

L

E

K

K

A

N

S

G

G

G

T

G

G

V

S

I

I

L

V

T

H

I
|
I

T

S

S
|
S

M

C

A

C

A

A

E

Q

N

I

K

A

N
x
I

I

P

N

G

M
x
H

T

S

S

I

Y
|
Y

A

S

S

S

S

T

K
|
K

A

G

A

A

A

I

S

N

H

Q

L

L

V

T

R

R

N

N

M

L

A

A

F

C

D

E

L

W

G

A

E

K

K

D

N

N

I

I

R

R

V

T

N

N

G

S

I

I

A

A

P
|
P

G

G

A
|
A

I
|
I

L

R

T
|
T

D

P

A
x
G

L
x
T

K

E

S

S

-

F

V

V

I

I

T

D

P
x
K

E

D

I

A

E

L

Q

D

K

R

M

E

L

V

Q

S

H

R

T

V

P

P

I

F

R

G

R

R

L

I

G

G

Q

E

P

P

Q

E

D

E

I

V

A

A

N

S

A

L

A

A

L

A

F

F

L

L

C

C

S

M

P

P

A

S

A

A

S

S

W

Y

V

I

S

T

G

G

Q

Q

I

V

L

I

T

C

V

V

S

D

G

G

active site: K206 (≠ P203)
binding 4-(2-aminoethyl)phenol: Y100 (≠ G99), I155 (≠ N153), H158 (≠ M156)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G18 (= G18), T20 (≠ G20), K21 (≠ A21), I23 (= I23), S42 (≠ D42), R43 (≠ I43), C67 (= C67), D68 (= D68), V69 (≠ I69), N96 (= N95), I146 (= I144), S148 (= S146), Y161 (= Y159), K165 (= K163), P191 (= P189), A193 (= A191), I194 (= I192), T196 (= T194), G198 (≠ A196), T199 (≠ L197)

A0A1A9TAK5 Noroxomaritidine/norcraugsodine reductase; NorRed; EC 1.1.1.- from Narcissus pseudonarcissus (Daffodil) (see paper)
36% identity, 95% coverage: 9:249/255 of query aligns to 9:252/257 of A0A1A9TAK5

query
sites
A0A1A9TAK5

L

L

D

E

G

G

K

T

C

T

A

A

I

L

I

V

T

T

G

G

A

G

G
x
T

A
x
K

G
|
G

I
|
I

G

G

K

H

E

A

I

I

A

V

I

E

T

E

F

L

A

V

T

G

A

F

G

G

A

A

S

R

V

V

V

Y

V

T

S

C

D
x
S

I
x
R

N

N

A

E

D

A

A

E

A

L

N

R

H

K

V

C

V

L

D

Q

E

E

I

W

Q

E

Q

N

L

L

G

K

G

Y

Q

D

A

V

F

T

A

G

C

S

R

V

C

C

D
|
D

I
x
V

T

S

S

S

E

R

Q

T

E

E

L

R

S

E

A

K

L

L

A

A

D

E

F

E

A

V

I

S

S

S

K

V

L

F

-

N

G

G

K

K

V

L

D

N

I

I

L

L

V

I

N

N

N
|
N

A
|
A

G
|
G

G

G

G
x
Y

G

V

P

N

K

K

P

P

F

I

D

D

-

G

M

F

P

T

M

A

A

E

D

D

F

F

R

S

R

F

A

L

Y

V

E

A

L

V

N

N

V

L

F

E

S

S

F

A

F

F

H

H

L

L

S

C

Q

Q

L

L

V

A

A

H

P

P

E

M

M

L

E

K

K

A

N

S

G

G

G

T

G

G

V

S

I

I

L

V

T

H

I

I

T

S

S

S

M
x
C

A

C

A

A

E

Q

N

I

K

A

N

I

I

P

N

G

M

H

T

S

S

I

Y
|
Y

A

S

S

S

S

T

K
|
K

A

G

A

A

A

I

S

N

H

Q

L

L

V

T

R

R

N

N

M

L

A

A

F

C

D

E

L

W

G

A

E

K

K

D

N

N

I

I

R

R

V

T

N

N

G

S

I

I

A

A

P

P

G

G

A

A

I
|
I

L
x
R

T
|
T

D
x
P

A
x
G

L
x
T

K

E

S

S

-

F

V

V

I

I

T

D

P

K

E

D

I

A

E

L

Q

D

K

R

M

E

L

V

Q

S

H

R

T

V

P

P

I

F

R

G

R

R

L

I

G

G

Q

E

P

P

Q

E

D

E

I

V

A

A

N

S

A

L

A

A

L

A

F

F

L

L

C

C

S

M

P

P

A

S

A

A

S

S

W

Y

V

I

S

T

G

G

Q

Q

I

V

L

I

T

C

V

V

S

D

G

G

TKGI 20:23 (≠ GAGI 20:23) binding
SR 42:43 (≠ DI 42:43) binding
DV 68:69 (≠ DI 68:69) binding
NAG 96:98 (= NAG 95:97) binding
Y100 (≠ G99) binding
C149 (≠ M147) binding
Y161 (= Y159) binding
K165 (= K163) binding
IRTPGT 194:199 (≠ ILTDAL 192:197) binding

4nbuB Crystal structure of fabg from bacillus sp (see paper)
37% identity, 95% coverage: 8:249/255 of query aligns to 4:241/244 of 4nbuB

query
sites
4nbuB

R

R

L

L

D

Q

G

D

K

K

C

V

A

A

I

I

T

T

G
|
G

A

A

G

A

A
x
N

G
|
G

I
|
I

G

G

K

L

E

E

I

A

A

A

I

R

T

V

F

F

A

M

T

K

A

E

G

G

A

A

S

K

V

V

V

I

S

A

D
|
D

I
x
F

N

N

A

E

D

A

A

A

A

G

N

K

H

E

V

A

V

V

D

E

E

A

I

N

Q

P

Q

-

L

-

G

-

G

G

Q

V

A

V

F

F

A

-

C

I

R

R

C
x
V

D
|
D

I
x
V

T

S

S

D

E

R

Q

E

E

S

L

V

S

H

A

R

L

L

A

V

D

E

F

N

A

V

I

A

S

E

K

R

L

F

G

G

K

K

V

I

D

D

I

I

L

L

V

I

N

N

N
|
N

A
|
A

G
|
G

G
x
I

G

T

G

R

P
x
D

K

S

P

M

F

L

-

S

D
x
K

M

M

P

T

M

V

A

D

D

Q

F

F

R

Q

A

V

Y

I

E

N

L

V

N
|
N

V

L

F

T

S

G

F

V

F

F

H

H

L

C

S

T

Q

Q

L

A

V

V

A

L

P

P

E

Y

M

M

E

A

K

E

N

Q

G

G

G

K

G

G

V

K

I

I

L

I

T

N

I
x
T

T

S

S
|
S

M

V

A

T

A

G

E

T

N

Y

K

G

N
|
N

I
x
V

N

G

M
x
Q

T

T

S

N

Y
|
Y

A

A

S

A

K
|
K

A

A

A

G

A

V

S

I

H

G

L

M

V

T

R

K

N

T

M

W

A

A

F

K

D

E

L

L

G

A

E

R

K

K

N

G

I

I

R

N

V

V

N

N

G

A

I

V

A

A

P
|
P

G

G

A
x
F

I
x
T

L

E

T
|
T

D

-

A

A

L
x
M

K

V

S

A

V

E

I

V

T

P

P

E

E

K

I

V

E

I

Q

E

K
|
K

M

M

L

K

Q

A

H

Q

T

V

P

P

I

M

R

G

R

R

L

L

G

G

Q

K

P

P

Q

E

D

D

I

I

A

A

N

N

A

A

A

Y

L

L

F

F

L

L

C

A

S

S

P

H

A

E

A

S

S

D

W

Y

V

V

S

N

G

G

Q

H

I

V

L

L

T

H

V

V

S

D

G

G

active site: G18 (= G22), N111 (= N118), S139 (= S146), Q149 (≠ M156), Y152 (= Y159), K156 (= K163)
binding acetoacetyl-coenzyme a: D93 (≠ P101), K98 (≠ D105), S139 (= S146), N146 (= N153), V147 (≠ I154), Q149 (≠ M156), Y152 (= Y159), F184 (≠ A191), M189 (≠ L197), K200 (= K208)
binding 1,4-dihydronicotinamide adenine dinucleotide: G14 (= G18), N17 (≠ A21), G18 (= G22), I19 (= I23), D38 (= D42), F39 (≠ I43), V59 (≠ C67), D60 (= D68), V61 (≠ I69), N87 (= N95), A88 (= A96), G89 (= G97), I90 (≠ G98), T137 (≠ I144), S139 (= S146), Y152 (= Y159), K156 (= K163), P182 (= P189), F184 (≠ A191), T185 (≠ I192), T187 (= T194), M189 (≠ L197)

7v0hG Crystal structure of putative glucose 1-dehydrogenase from burkholderia cenocepacia in complex with NADP and a potential reaction product
37% identity, 95% coverage: 8:249/255 of query aligns to 8:251/253 of 7v0hG

query
sites
7v0hG

R

K

L

L

D

A

G

G

K

K

C

V

A

A

I

I

I

V

T

T

G
|
G

A

A

G
x
S

A
x
K

G
|
G

I
|
I

G

G

K

A

E

A

I

I

A

A

I

K

T

A

F

L

A

A

T

D

A

E

G

G

A

A

S

A

V

V

S

N

D

Y

I
x
A

N
x
S

A
x
S

D

K

A

A

-

G

A

A

N

D

H

A

V

V

D

S

E

A

I

I

Q

T

Q

E

L

A

G

G

Q

R

A

A

F

V

A

A

C

V

R

G

C
x
G

D
|
D

I
x
V

T

S

S

K

E

A

Q

A

E

D

L

A

S

Q

A

R

L

I

A

V

D

D

F

T

A

A

I

I

S

E

K

T

L

Y

G

G

K

R

V

L

D

D

I

V

L

L

V

V

N

N

N
|
N

A
x
S

G
|
G

G

V

G
x
Y

G

E

P

F

K

A

P

P

F

I

D

E

-

A

M

I

P

T

M

E

A

E

D

H

F

Y

R

R

A

Q

Y

F

E

D

L

T

N

N

V

V

F

F

S

G

F

V

F

L

H

L

L

T

S

T

Q

Q

L

A

V

A

A

V

P

K

E

H

M

L

E

G

K

E

N

-

G

-

G

G

G

A

V

S

I

I

L

I

T

N

I
|
I

T

S

S
|
S

M

V

A

V

A

T

E

S

N

I

K

T

N

P

I

P

N

A

M

S

T

A

S

V

Y
|
Y

A

S

S

G

S

T

K
|
K

A

G

A

A

A

V

S

D

H

A

L

I

V

T

R

G

N

V

M

L

A

A

F

L

D

E

L

L

G

G

E

P

K

R

N

K

I

I

R

R

V

V

N

N

G

A

I

I

A

N

P
|
P

G
|
G

A
x
M

I
|
I

L

V

T
|
T

D

E

A
x
G

L
x
T

K

H

S

S

-

A

-

G

V
x
I

I

I

T

G

P

S

E

D

I

L

E

E

Q

A

K

Q

M

V

L

L

Q

G

H

Q

T

T

P

P

I

L

R

G

R

R

L

L

G

G

Q

E

P

P

Q

N

D

D

I

I

A

A

N

S

A

V

A

A

L

V

F

F

L

L

C

A

S

S

P

D

A

D

A

A

S

R

W

W

V

M

S

T

G

G

Q

E

I

H

L

L

T

V

V

V

S

S

G

G

binding nadp nicotinamide-adenine-dinucleotide phosphate: G18 (= G18), S20 (≠ G20), K21 (≠ A21), G22 (= G22), I23 (= I23), A43 (≠ I43), S44 (≠ N44), S45 (≠ A45), G68 (≠ C67), D69 (= D68), V70 (≠ I69), N96 (= N95), S97 (≠ A96), G98 (= G97), Y100 (≠ G99), I144 (= I144), S146 (= S146), Y159 (= Y159), K163 (= K163), P189 (= P189), G190 (= G190), M191 (≠ A191), I192 (= I192), T194 (= T194), G196 (≠ A196), T197 (≠ L197)
binding (2R)-2-(hydroxymethyl)pentanedioic acid: S146 (= S146), Y159 (= Y159), M191 (≠ A191), I202 (≠ V200)

4nbtA Crystal structure of fabg from acholeplasma laidlawii (see paper)
38% identity, 95% coverage: 8:249/255 of query aligns to 2:236/239 of 4nbtA

query
sites
4nbtA

R

K

L

L

D

E

G

G

K

K

C

V

A

A

I

V

I

I

T

T

G
|
G

A

G

G

A

A
x
K

G
|
G

I
x
L

G

G

K

Q

E

A

I

I

A

A

I

L

T

A

F

Y

A

A

T

E

A

E

G

G

A

A

S

K

V

V

V

I

V

A

S

G

D
|
D

I
x
L

N

G

A

D

D

L

A

T

A

Y

N

S

H

H

V

P

V

N

D

V

E

E

I

-

Q

-

L

-

G

-

Q

-

A

-

F

-

A

G

C

M

R

Y

C
x
L

D
x
N

I
x
V

T

T

S

D

E

V

Q

T

E

G

L

V

S

E

A

K

L

F

A

Y

D

Q

F

S

A

V

I

I

S

D

K

K

L

Y

G

G

K

K

V

I

D

D

I

I

L

L

V

V

N

N

N
|
N

A
|
A

G
|
G

-

I

G

T

G

K

G

D

P

A

K

M

P

T

F

R

D

K

M

M

P

T

M

E

A

A

D

Q

F

W

R

D

R

A

A

V

Y

I

E

D

L

V

N

N

V

L

F

K

S

G

F

V

F

F

H

N

L

L

S

T

Q

R

L

L

V

V

A

G

P

P

E

Q

M

M

E

Q

K

T

N

N

G

G

G

Y

G

G

V

S

I

I

L

I

T

N

I
|
I

T

S

S
|
S

M

V

A

V

A

G

E

V

N

F

K

G

N

N

I

I

N

G

M

Q

T

A

S

N

Y
|
Y

A

A

S

A

S

T

K
|
K

A

A

A

G

A

V

S

I

H

G

L

L

V

T

R

M

N

T

M

W

A

A

-

K

-

E

F

F

D

A

L

L

G

K

E

G

K

A

N

N

I

V

R

R

V

V

N

N

G

A

I

I

A

A

P
|
P

G
|
G

A

Y

I
|
I

L

M

T
|
T

D

D

A

I

L

L

K

K

S

T

V

V

I

-

T

P

P

Q

E

D

I

L

E

L

Q

D

K

K

M

F

L

A

Q

A

H

L

T

T

P

M

I

L

R

N

R

R

L

L

G

G

Q

Q

P

P

Q

E

D

E

I

I

A

A

N

K

A

V

A

A

L

L

F

F

L

L

C

A

S

S

P

D

A

D

A

A

S

S

W

Y

V

V

S

T

G

G

Q

Q

I

T

L

I

T

N

V

V

S

N

G

G

active site: G16 (= G22), S132 (= S146), Y145 (= Y159), K149 (= K163)
binding nicotinamide-adenine-dinucleotide: G12 (= G18), K15 (≠ A21), G16 (= G22), L17 (≠ I23), D36 (= D42), L37 (≠ I43), L52 (≠ C67), N53 (≠ D68), V54 (≠ I69), N80 (= N95), A81 (= A96), G82 (= G97), I130 (= I144), S132 (= S146), Y145 (= Y159), K149 (= K163), P177 (= P189), G178 (= G190), I180 (= I192), T182 (= T194)

4fj1B Crystal structure of the ternary complex between a fungal 17beta- hydroxysteroid dehydrogenase (holo form) and genistein (see paper)
36% identity, 95% coverage: 8:249/255 of query aligns to 4:257/259 of 4fj1B

query
sites
4fj1B

R

R

L

L

D

D

G

G

K

K

C

V

A

A

I

L

I

V

T

T

G
|
G

A

S

G

G

A
x
R

G
|
G

I
|
I

G

G

K

A

E

A

I

V

A

A

I

V

T

H

F

L

A

G

T

R

A

L

G

G

A

A

S

K

V

V

S

N

D

Y

I
x
A

N
|
N

A
x
S

D

T

A

K

-

D

A

A

N

E

H

K

V

V

D

S

E

E

I

I

Q

K

Q

A

L

L

G

G

G

S

Q

D

A

A

F

I

A

A

C

I

R

K

C

A

D

D

I
|
I

T

R

S

Q

E

V

Q

P

E

E

L

I

S

V

A

K

L

L

A

F

D

D

F

Q

A

A

I

V

S

A

K

H

L

F

G

G

K

H

V

L

D

D

I

I

L

A

V

V

N

S

N
|
N

A
x
S

G
|
G

-

V

-

S

G

F

G

G

G

H

P

L

K

K

P

-

F

-

D

D

M

V

P

T

M

E

A

E

D

E

F

F

R

D

R

R

A

V

Y

F

E

S

L
|
L

N

N

V

T

F

R

S

G

F

Q

F

F

H

F

L

V

S

A

Q

R

L

E

V

A

A

Y

P

R

E

H

M

L

E

T

K

E

N

-

G

G

G

R

V

I

I

V

L

L

T
|
T

I

S

T
x
S

S
x
N

M

T

A

S

A

K

E

D

N

F

K

S

N

V

I

P

N

K

M
x
H

T

S

S

L

Y
|
Y

A

S

S

G

S

S

K
|
K

A

G

A

A

A

V

S

D

H

S

L

F

V

V

R

R

N

I

M

F

A

S

F

K

D

D

L

C

G

G

E

D

K

K

N

K

I

I

R

T

V

V

N

N

G

A

I

V

A

A

P

P

G
|
G

A
x
G

I
x
T

L

V

T
|
T

D

D

A
x
M

L
x
F

K

H

S

E

V

V

-
x
S

-

H

-
x
Y

-
x
I

-

P

-

N

-

G

-

T

-

S

I

Y

T

T

P

A

E

E

I

Q

E

R

Q

Q

K

Q

M
|
M

L
x
A

Q

A

H

H

-

A

T

S

P

P

I

L

R

H

R

R

L

N

G

G

Q

W

P

P

Q

Q

D

D

I

V

A

A

N

N

A

V

L

G

F

F

L

L

C

V

S

S

P

K

A

E

A

G

S

E

W

W

V

V

S

N

G

G

Q

K

I

V

L

L

T

T

V

L

S

D

G

G

active site: G18 (= G22), S142 (≠ T145), N143 (≠ S146), H153 (≠ M156), Y156 (= Y159), K160 (= K163), Y201 (vs. gap)
binding genistein: G188 (≠ A191), F194 (≠ L197), S198 (vs. gap), Y201 (vs. gap), I202 (vs. gap), M216 (= M209), A217 (≠ L210)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G14 (= G18), R17 (≠ A21), G18 (= G22), I19 (= I23), A39 (≠ I43), N40 (= N44), S41 (≠ A45), I66 (= I69), N92 (= N95), S93 (≠ A96), G94 (= G97), L115 (= L117), T140 (= T143), S142 (≠ T145), Y156 (= Y159), K160 (= K163), G187 (= G190), T189 (≠ I192), T191 (= T194), M193 (≠ A196)

2d1yA Crystal structure of tt0321 from thermus thermophilus hb8 (see paper)
38% identity, 94% coverage: 11:249/255 of query aligns to 5:235/240 of 2d1yA

query
sites
2d1yA

G

G

K

K

C

G

A

V

I

L

I

V

T

T

G
|
G

A

G

G

A

A
x
R

G
|
G

I
|
I

G

G

K

R

E

A

I

I

A

A

I

Q

T

A

F

F

A

A

T

R

A

E

G

G

A

A

S

L

V

V

V

A

V

L

S

C

D
|
D

I
x
L

N
x
R

A

P

D

E

A

G

A

-

N

-

H

-

V

-

D

K

E

E

I

V

Q

A

Q

E

L

A

G

I

G

G

Q

G

A

A

F

F

A

-

C

F

R

Q

C
x
V

D
|
D

I
x
L

T

E

S

D

E

E

Q

R

E

E

L

R

S

V

A

R

L

F

A

V

D

E

F

E

A

A

I

A

S

Y

K

A

L

L

G

G

K

R

V

V

D

D

I

V

L

L

V

V

N

N

N
|
N

A
|
A

G
x
A

G
x
I

G

A

P

P

-

G

K

S

P

A

F

L

D

T

M

V

P

R

M

L

A

P

D

E

F

W

R

R

A

V

Y

L

E

E

L

V

N

N

V

L

F

T

S

A

F

P

F

M

H

H

L

L

S

S

Q

A

L

L

V

A

A

A

P

R

E

E

M

M

E

R

K

K

N

V

G

G

V

A

I

I

L

V

T

N

I
x
V

T

A

S
|
S

-

V

-

Q

-

G

M

L

A

F

A

A

E

E

N

Q

K

E

N
|
N

I

-

N

-

M

-

T

A

S

A

Y
|
Y

A

N

S

A

S

S

K
|
K

A

G

A

L

S

V

H

N

L

L

V

T

R

R

N

S

M

L

A

A

F

L

D

D

L

L

G

A

E

P

K

L

N

R

I

I

R

R

V

V

N

N

G

A

I

V

A

A

P
|
P

G
|
G

A

A

I
|
I

L

A

T
|
T

D

E

A
|
A

L
x
V

K

L

S

E

V

A

I

I

T

A

P

R

E

R

I

D

E

W

Q

E

K

D

M

L

L

-

Q

-

H

H

T

A

P

-

I

L

R

R

L

L

G

G

Q

K

P

P

Q

E

D

E

I

V

A

A

N

E

A

A

A

V

L

L

F

F

L

L

C

A

S

S

P

E

A

K

A

A

S

S

W

F

V

I

S

T

G

G

Q

A

I

I

L

L

T

P

V

V

S

D

G

G

active site: G16 (= G22), S135 (= S146), N145 (= N153), Y148 (= Y159), K152 (= K163)
binding nicotinamide-adenine-dinucleotide: G12 (= G18), R15 (≠ A21), I17 (= I23), D36 (= D42), L37 (≠ I43), R38 (≠ N44), V55 (≠ C67), D56 (= D68), L57 (≠ I69), N83 (= N95), A84 (= A96), A85 (≠ G97), I86 (≠ G98), V133 (≠ I144), S135 (= S146), Y148 (= Y159), K152 (= K163), P178 (= P189), G179 (= G190), I181 (= I192), T183 (= T194), A185 (= A196), V186 (≠ L197)

4fj2B Crystal structure of the ternary complex between a fungal 17beta- hydroxysteroid dehydrogenase (holo form) and biochanin a (see paper)
36% identity, 95% coverage: 8:249/255 of query aligns to 5:258/260 of 4fj2B

query
sites
4fj2B

R

R

L

L

D

D

G

G

K

K

C

V

A

A

I

L

I

V

T

T

G
|
G

A

S

G

G

A
x
R

G
|
G

I
|
I

G

G

K

A

E

A

I

V

A

A

I

V

T

H

F

L

A

G

T

R

A

L

G

G

A

A

S

K

V

V

S

N

D

Y

I
x
A

N
|
N

A
x
S

D

T

A

K

-

D

A

A

N

E

H

K

V

V

D

S

E

E

I

I

Q

K

Q

A

L

L

G

G

G

S

Q

D

A

A

F

I

A

A

C

I

R

K

C

A

D

D

I
|
I

T

R

S

Q

E

V

Q

P

E

E

L

I

S

V

A

K

L

L

A

F

D

D

F

Q

A

A

I

V

S

A

K

H

L

F

G

G

K

H

V

L

D

D

I

I

L

A

V

V

N

S

N
|
N

A
x
S

G
|
G

-

V

-

S

G

F

G

G

G

H

P

L

K

K

P

-

F

-

D

D

M

V

P

T

M

E

A

E

D

E

F

F

R

D

R

R

A

V

Y

F

E

S

L
|
L

N

N

V

T

F

R

S

G

F

Q

F

F

H

F

L

V

S

A

Q

R

L

E

V

A

A

Y

P

R

E

H

M

L

E

T

K

E

N

-

G

G

G

R

V

I

I

V

L

L

T
|
T

I

S

T
x
S

S
x
N

M

T

A

S

A

K

E

D

N

F

K

S

N

V

I

P

N

K

M
x
H

T

S

S

L

Y
|
Y

A

S

S

G

S

S

K
|
K

A

G

A

A

A

V

S

D

H

S

L

F

V

V

R

R

N

I

M

F

A

S

F

K

D

D

L

C

G

G

E

D

K

K

N

K

I

I

R

T

V

V

N

N

G

A

I

V

A

A

P

P

G
|
G

A
x
G

I
x
T

L

V

T
|
T

D

D

A
x
M

L
x
F

K

H

S

E

V
|
V

-
x
S

-

H

-
x
Y

-
x
I

-

P

-

N

-

G

-

T

-

S

I

Y

T

T

P

A

E

E

I

Q

E

R

Q

Q

K

Q

M
|
M

L
x
A

Q

A

H

H

-

A

T

S

P

P

I

L

R

H

R

R

L

N

G

G

Q

W

P

P

Q

Q

D

D

I

V

A

A

N

N

A

V

L

G

F

F

L

L

C

V

S

S

P

K

A

E

A

G

S

E

W

W

V

V

S

N

G

G

Q

K

I

V

L

L

T

T

V

L

S

D

G

G

active site: G19 (= G22), S143 (≠ T145), N144 (≠ S146), H154 (≠ M156), Y157 (= Y159), K161 (= K163), Y202 (vs. gap)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G15 (= G18), R18 (≠ A21), G19 (= G22), I20 (= I23), A40 (≠ I43), N41 (= N44), S42 (≠ A45), I67 (= I69), N93 (= N95), S94 (≠ A96), G95 (= G97), L116 (= L117), T141 (= T143), Y157 (= Y159), K161 (= K163), G188 (= G190), G189 (≠ A191), T190 (≠ I192), T192 (= T194), M194 (≠ A196)
binding 5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one: G189 (≠ A191), F195 (≠ L197), V198 (= V200), S199 (vs. gap), Y202 (vs. gap), I203 (vs. gap), M217 (= M209), A218 (≠ L210)

3qwiA Crystal structure of a 17beta-hydroxysteroid dehydrogenase (holo form) from fungus cochliobolus lunatus in complex with NADPH and coumestrol (see paper)
36% identity, 95% coverage: 8:249/255 of query aligns to 5:258/260 of 3qwiA

query
sites
3qwiA

R

R

L

L

D

D

G

G

K

K

C

V

A

A

I

L

I

V

T

T

G
|
G

A

S

G

G

A
x
R

G
|
G

I
|
I

G

G

K

A

E

A

I

V

A

A

I

V

T

H

F

L

A

G

T

R

A

L

G

G

A

A

S

K

V

V

S

N

D

Y

I
x
A

N
|
N

A
x
S

D

T

A

K

-

D

A

A

N

E

H

K

V

V

D

S

E

E

I

I

Q

K

Q

A

L

L

G

G

G

S

Q

D

A

A

F

I

A

A

C

I

R

K

C

A

D

D

I
|
I

T

R

S

Q

E

V

Q

P

E

E

L

I

S

V

A

K

L

L

A

F

D

D

F

Q

A

A

I

V

S

A

K

H

L

F

G

G

K

H

V

L

D

D

I

I

L

A

V

V

N

S

N
|
N

A
x
S

G
|
G

-

V

-

S

G

F

G

G

G

H

P

L

K

K

P

-

F

-

D

D

M

V

P

T

M

E

A

E

D

E

F

F

R

D

R

R

A

V

Y

F

E

S

L
|
L

N

N

V

T

F

R

S

G

F

Q

F

F

H

F

L

V

S

A

Q

R

L

E

V

A

A

Y

P

R

E

H

M

L

E

T

K

E

N

-

G

G

G

R

V

I

I

V

L

L

T
|
T

I

S

T
x
S

S
x
N

M

T

A

S

A

K

E

D

N
x
F

K

S

N

V

I

P

N

K

M
x
H

T

S

S

L

Y
|
Y

A

S

S

G

S

S

K
|
K

A

G

A

A

A

V

S

D

H

S

L

F

V

V

R

R

N

I

M

F

A

S

F

K

D

D

L

C

G

G

E

D

K

K

N

K

I

I

R

T

V

V

N

N

G

A

I

V

A

A

P
|
P

G
|
G

A
x
G

I
x
T

L

V

T
|
T

D

D

A
x
M

L

F

K

H

S

E

V

V

-

S

-

H

-
x
Y

-
x
I

-

P

-

N

-

G

-

T

-

S

I

Y

T

T

P

A

E

E

I

Q

E

R

Q

Q

K

Q

M

M

L
x
A

Q

A

H

H

-

A

T

S

P

P

I

L

R

H

R

R

L

N

G

G

Q

W

P

P

Q

Q

D

D

I

V

A

A

N

N

A

V

L

G

F

F

L

L

C

V

S

S

P

K

A

E

A

G

S

E

W

W

V

V

S

N

G

G

Q

K

I

V

L

L

T

T

V

L

S

D

G

G

active site: G19 (= G22), S143 (≠ T145), N144 (≠ S146), H154 (≠ M156), Y157 (= Y159), K161 (= K163), Y202 (vs. gap)
binding Coumestrol: F149 (≠ N151), G189 (≠ A191), M194 (≠ A196), Y202 (vs. gap), I203 (vs. gap), A218 (≠ L210)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G15 (= G18), R18 (≠ A21), I20 (= I23), A40 (≠ I43), N41 (= N44), S42 (≠ A45), I67 (= I69), N93 (= N95), S94 (≠ A96), G95 (= G97), L116 (= L117), T141 (= T143), Y157 (= Y159), K161 (= K163), P187 (= P189), G188 (= G190), G189 (≠ A191), T190 (≠ I192), T192 (= T194), M194 (≠ A196)

3qwhA Crystal structure of the 17beta-hydroxysteroid dehydrogenase from cochliobolus lunatus in complex with NADPH and kaempferol (see paper)
36% identity, 95% coverage: 8:249/255 of query aligns to 5:258/260 of 3qwhA

query
sites
3qwhA

R

R

L

L

D

D

G

G

K

K

C

V

A

A

I

L

I

V

T

T

G
|
G

A

S

G

G

A
x
R

G
|
G

I
|
I

G

G

K

A

E

A

I

V

A

A

I

V

T

H

F

L

A

G

T

R

A

L

G

G

A

A

S

K

V

V

S

N

D

Y

I
x
A

N
|
N

A
x
S

D

T

A

K

-

D

A

A

N

E

H

K

V

V

D

S

E

E

I

I

Q

K

Q

A

L

L

G

G

G

S

Q

D

A

A

F

I

A

A

C

I

R

K

C

A

D
|
D

I
|
I

T

R

S

Q

E

V

Q

P

E

E

L

I

S

V

A

K

L

L

A

F

D

D

F

Q

A

A

I

V

S

A

K

H

L

F

G

G

K

H

V

L

D

D

I

I

L

A

V

V

N

S

N
|
N

A
x
S

G
|
G

-

V

-

S

G

F

G

G

G

H

P

L

K

K

P

-

F

-

D

D

M

V

P

T

M

E

A

E

D

E

F

F

R

D

R

R

A

V

Y

F

E

S

L
|
L

N

N

V

T

F

R

S

G

F

Q

F

F

H

F

L

V

S

A

Q

R

L

E

V

A

A

Y

P

R

E

H

M

L

E

T

K

E

N

-

G

G

G

R

V

I

I

V

L

L

T
|
T

I

S

T
x
S

S
x
N

M

T

A

S

A

K

E

D

N
x
F

K

S

N

V

I

P

N

K

M
x
H

T

S

S

L

Y
|
Y

A

S

S

G

S

S

K
|
K

A

G

A

A

A

V

S

D

H

S

L

F

V

V

R

R

N

I

M

F

A

S

F

K

D

D

L

C

G

G

E

D

K

K

N

K

I

I

R

T

V

V

N

N

G

A

I

V

A

A

P
|
P

G
|
G

A
x
G

I
x
T

L

V

T
|
T

D

D

A
x
M

L
x
F

K

H

S

E

V

V

-
x
S

-

H

-
x
Y

-
x
I

-

P

-

N

-

G

-

T

-

S

I

Y

T

T

P

A

E

E

I

Q

E

R

Q

Q

K

Q

M

M

L
x
A

Q

A

H

H

-

A

T

S

P

P

I

L

R

H

R

R

L

N

G

G

Q

W

P

P

Q

Q

D

D

I

V

A

A

N

N

A

V

L

G

F

F

L

L

C

V

S

S

P

K

A

E

A

G

S

E

W

W

V

V

S

N

G

G

Q

K

I

V

L

L

T

T

V

L

S

D

G

G

active site: G19 (= G22), S143 (≠ T145), N144 (≠ S146), H154 (≠ M156), Y157 (= Y159), K161 (= K163), Y202 (vs. gap)
binding 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4h-chromen-4-one: N144 (≠ S146), F149 (≠ N151), G189 (≠ A191), F195 (≠ L197), S199 (vs. gap), Y202 (vs. gap), I203 (vs. gap), A218 (≠ L210)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G15 (= G18), R18 (≠ A21), G19 (= G22), I20 (= I23), A40 (≠ I43), N41 (= N44), S42 (≠ A45), D66 (= D68), I67 (= I69), N93 (= N95), S94 (≠ A96), G95 (= G97), L116 (= L117), T141 (= T143), Y157 (= Y159), K161 (= K163), P187 (= P189), G188 (= G190), G189 (≠ A191), T190 (≠ I192), T192 (= T194), M194 (≠ A196)

Query Sequence

>15740 FitnessBrowser__Keio:15740
MFNSDNLRLDGKCAIITGAGAGIGKEIAITFATAGASVVVSDINADAANHVVDEIQQLGG
QAFACRCDITSEQELSALADFAISKLGKVDILVNNAGGGGPKPFDMPMADFRRAYELNVF
SFFHLSQLVAPEMEKNGGGVILTITSMAAENKNINMTSYASSKAAASHLVRNMAFDLGEK
NIRVNGIAPGAILTDALKSVITPEIEQKMLQHTPIRRLGQPQDIANAALFLCSPAASWVS
GQILTVSGGGVQELN

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