SitesBLAST

5b4tA Crystal structure of d-3-hydroxybutyrate dehydrogenase from alcaligenes faecalis complexed with NAD+ and a substrate d-3- hydroxybutyrate (see paper)
39% identity, 96% coverage: 9:255/257 of query aligns to 2:256/260 of 5b4tA

query
sites
5b4tA

L

L

A

K

G

G

R

K

H

K

V

A

V

V

T

T

G
|
G

G

S

G
x
T

S
|
S

G
|
G

V
x
I

G

G

A

L

A

A

L

M

A

A

R

T

S

E

F

L

A

A

G

K

G

A

G

G

A

A

R

D

L

V

T

V

L

I

L
x
N

G
|
G

-
x
F

-

G

-

Q

-

P

-

E

-

D

-

I

R

E

R

R

I

E

E

R

P

S

L

T

Q

L

E

E

V

S

A

K

A

F

E

G

T

V

G

K

A

A

L

Y

P

Y

L

L

A

N

C
x
A

D
|
D

V
x
L

T

S

E

D

A

A

E

Q

A

A

V

T

R

R

A

D

A

F

L

I

D

A

T

K

A

A

R

A

Q

E

Q

A

H

L

G

G

P

G

V

L

S

D

V

I

A

L

I

V

A

N

N
|
N

A
|
A

G
|
G

A
x
I

A
x
Q

P

H

S

T

K

A

P

P

F

I

A

E

K

E

M

F

D

P

L

V

A

D

D

K

F

W

E

N

A

A

A

I

L

I

A

A

V
x
L

N
|
N

L

L

S

S

G

A

V

V

F

F

N

H

L

G

W

T

Q

A

A

A

L

L

P

P

D

I

M

M

K

Q

S

K

A

Q

G

G

W

W

G

G

R

R

M

I

I

I

A

N

V
x
I

A
|
A

S
|
S

T

A

A
x
H

G

G

L

L

K

V

G

A

Y

S

P

V

Y

N

V
x
K

S

S

G

A

Y
|
Y

C

V

A

A

K
|
K

H

H

G

G

V

V

G

G

L

L

T

T

R

K

S

V

L

T

A

A

Q

L

E

E

L

N

A

A

R

G

S

K

G

G

I

I

T

T

V

C

N

N

A

A

I

I

C

C

P
|
P

G
|
G

F
x
W

I
x
V

E

R

T
|
T

P
|
P

L
|
L

L
x
V

E

E

R

K

S
x
Q

I

I

A

E

T

A

I
|
I

V

S

S

Q

T

Q

T

K

G

G

M

I

S

D

E

I

E

E

E

A

A

A

K

R

S

E

L

L

R

L

A

A

-

E

G

K

N

Q

P

P

Q

S

G

L

R

Q

F

F

I

V

Q

T

P

P

E

E

E

Q

V

L

A

G

D

G

A

A

L

V

F

F

L

L

A

S

S

S

S

A

A

A

A

D

S

Q

I

M

N

T

G

G

S

T

A

T

L

L

P

S

I

L

T

D

G

G

active site: G15 (= G22), N114 (= N114), S142 (= S142), Y155 (= Y155), K159 (= K159), I200 (= I200)
binding (3R)-3-hydroxybutanoic acid: Q94 (≠ A94), S142 (= S142), H144 (≠ A144), K152 (≠ V152), Y155 (= Y155), W187 (≠ F187), L192 (= L192), Q196 (≠ S196)
binding nicotinamide-adenine-dinucleotide: G11 (= G18), T13 (≠ G20), S14 (= S21), G15 (= G22), I16 (≠ V23), N34 (≠ L41), G35 (= G42), F36 (vs. gap), A62 (≠ C62), D63 (= D63), L64 (≠ V64), N90 (= N90), A91 (= A91), G92 (= G92), I93 (≠ A93), L113 (≠ V113), I140 (≠ V140), A141 (= A141), S142 (= S142), Y155 (= Y155), K159 (= K159), P185 (= P185), G186 (= G186), W187 (≠ F187), V188 (≠ I188), T190 (= T190), P191 (= P191), L192 (= L192), V193 (≠ L193)

Sites not aligning to the query:

binding (3R)-3-hydroxybutanoic acid: 257

3w8dA Crystal structure of d-3-hydroxybutyrate dehydrogenase from alcaligenes faecalis complexed with NAD+ and an inhibitor methylmalonate
39% identity, 96% coverage: 9:255/257 of query aligns to 2:256/260 of 3w8dA

query
sites
3w8dA

L

L

A

K

G

G

R

K

H

K

V

A

V

V

T

T

G
|
G

G

S

G
x
T

S
|
S

G
|
G

V
x
I

G

G

A

L

A

A

L

M

A

A

R

T

S

E

F

L

A

A

G

K

G

A

G

G

A

A

R

D

L

V

T

V

L

I

L
x
N

G
|
G

-
x
F

-

G

-

Q

-

P

-

E

-

D

-

I

R

E

R

R

I

E

E

R

P

S

L

T

Q

L

E

E

V

S

A

K

A

F

E

G

T

V

G

K

A

A

L

Y

P

Y

L

L

A

N

C
x
A

D
|
D

V
x
L

T

S

E

D

A

A

E

Q

A

A

V

T

R

R

A

D

A

F

L

I

D

A

T

K

A

A

R

A

Q

E

Q

A

H

L

G

G

P

G

V

L

S

D

V

I

A

L

I

V

A

N

N
|
N

A
|
A

G
|
G

A
x
I

A
x
Q

P

H

S

T

K

A

P

P

F

I

A

E

K

E

M

F

D

P

L

V

A

D

D

K

F

W

E

N

A

A

A

I

L

I

A

A

V
x
L

N
|
N

L

L

S

S

G

A

V

V

F

F

N

H

L

G

W

T

Q

A

A

A

L

L

P

P

D

I

M

M

K

Q

S

K

A

Q

G

G

W

W

G

G

R

R

M

I

I

I

A

N

V
x
I

A
|
A

S
|
S

T

A

A
x
H

G

G

L

L

K

V

G

A

Y

S

P

V

Y

N

V
x
K

S

S

G

A

Y
|
Y

C

V

A

A

K
|
K

H

H

G

G

V

V

G

G

L

L

T

T

R

K

S

V

L

T

A

A

Q

L

E

E

L

N

A

A

R

G

S

K

G

G

I

I

T

T

V

C

N

N

A

A

I

I

C

C

P
|
P

G
|
G

F
x
W

I
x
V

E

R

T
|
T

P
|
P

L
|
L

L
x
V

E

E

R

K

S
x
Q

I

I

A

E

T

A

I
|
I

V

S

S

Q

T

Q

T

K

G

G

M

I

S

D

E

I

E

E

E

A

A

A

K

R

S

E

L

L

R

L

A

A

-

E

G

K

N

Q

P

P

Q

S

G

L

R

Q

F

F

I

V

Q

T

P

P

E

E

E

Q

V

L

A

G

D

G

A

A

L

V

F

F

L

L

A

S

S

S

S

A

A

A

A

D

S

Q

I

M

N

T

G

G

S

T

A

T

L

L

P

S

I

L

T

D

G

G

active site: G15 (= G22), N114 (= N114), S142 (= S142), Y155 (= Y155), K159 (= K159), I200 (= I200)
binding methylmalonic acid: Q94 (≠ A94), S142 (= S142), H144 (≠ A144), K152 (≠ V152), Y155 (= Y155), W187 (≠ F187), L192 (= L192), Q196 (≠ S196)
binding nicotinamide-adenine-dinucleotide: G11 (= G18), T13 (≠ G20), S14 (= S21), G15 (= G22), I16 (≠ V23), N34 (≠ L41), G35 (= G42), F36 (vs. gap), A62 (≠ C62), D63 (= D63), L64 (≠ V64), N90 (= N90), A91 (= A91), G92 (= G92), I93 (≠ A93), L113 (≠ V113), I140 (≠ V140), A141 (= A141), S142 (= S142), Y155 (= Y155), K159 (= K159), P185 (= P185), G186 (= G186), W187 (≠ F187), V188 (≠ I188), T190 (= T190), P191 (= P191), L192 (= L192), V193 (≠ L193)

Sites not aligning to the query:

binding methylmalonic acid: 257

3vdrA Crystal structure of d-3-hydroxybutyrate dehydrogenase, prepared in the presence of the substrate d-3-hydroxybutyrate and NAD(+) (see paper)
39% identity, 96% coverage: 9:255/257 of query aligns to 2:256/260 of 3vdrA

query
sites
3vdrA

L

L

A

K

G

G

R

K

H

K

V

A

V

V

T

T

G
|
G

G

S

G
x
T

S
|
S

G
|
G

V
x
I

G

G

A

L

A

A

L

M

A

A

R

T

S

E

F

L

A

A

G

K

G

A

G

G

A

A

R

D

L

V

T

V

L

I

L

N

G

G

-
x
F

-

G

-

Q

-

P

-

E

-

D

-

I

R

E

R

R

I

E

E

R

P

S

L

T

Q

L

E

E

V

S

A

K

A

F

E

G

T

V

G

K

A

A

L

Y

P

Y

L

L

A

N

C

A

D
|
D

V
x
L

T

S

E

D

A

A

E

Q

A

A

V

T

R

R

A

D

A

F

L

I

D

A

T

K

A

A

R

A

Q

E

Q

A

H

L

G

G

P

G

V

L

S

D

V

I

A

L

I

V

A

N

N
|
N

A
|
A

G
|
G

A

I

A
x
Q

P

H

S

T

K

A

P

P

F

I

A

E

K

E

M

F

D

P

L

V

A

D

D

K

F

W

E

N

A

A

A

I

L

I

A

A

V
x
L

N
|
N

L

L

S

S

G

A

V

V

F

F

N

H

L

G

W

T

Q

A

A

A

L

L

P

P

D

I

M

M

K

Q

S

K

A

Q

G

G

W

W

G

G

R

R

M

I

I

I

A

N

V
x
I

A
|
A

S
|
S

T

A

A
x
H

G

G

L

L

K

V

G

A

Y

S

P

V

Y

N

V
x
K

S

S

G

A

Y
|
Y

C

V

A

A

K
|
K

H

H

G

G

V

V

G

G

L

L

T

T

R

K

S

V

L

T

A

A

Q

L

E

E

L

N

A

A

R

G

S

K

G

G

I

I

T

T

V

C

N

N

A

A

I

I

C

C

P
|
P

G
|
G

F
x
W

I
x
V

E

R

T
|
T

P

P

L
|
L

L
x
V

E

E

R

K

S
x
Q

I

I

A

E

T

A

I
|
I

V

S

S

Q

T

Q

T

K

G

G

M

I

S

D

E

I

E

E

E

A

A

A

K

R

S

E

L

L

R

L

A

A

-

E

G

K

N

Q

P

P

Q

S

G

L

R

Q

F

F

I

V

Q

T

P

P

E

E

E

Q

V

L

A

G

D

G

A

A

L

V

F

F

L

L

A

S

S

S

S

A

A

A

A

D

S

Q

I

M

N

T

G

G

S

T

A

T

L

L

P

S

I

L

T

D

G

G

active site: G15 (= G22), N114 (= N114), S142 (= S142), Y155 (= Y155), K159 (= K159), I200 (= I200)
binding (3R)-3-hydroxybutanoic acid: Q94 (≠ A94), S142 (= S142), H144 (≠ A144), K152 (≠ V152), Y155 (= Y155), W187 (≠ F187), L192 (= L192), Q196 (≠ S196)
binding acetoacetic acid: Q94 (≠ A94), S142 (= S142), H144 (≠ A144), K152 (≠ V152), Y155 (= Y155), G186 (= G186), W187 (≠ F187), L192 (= L192), Q196 (≠ S196)
binding nicotinamide-adenine-dinucleotide: G11 (= G18), T13 (≠ G20), S14 (= S21), G15 (= G22), I16 (≠ V23), F36 (vs. gap), D63 (= D63), L64 (≠ V64), N90 (= N90), A91 (= A91), G92 (= G92), L113 (≠ V113), I140 (≠ V140), A141 (= A141), S142 (= S142), Y155 (= Y155), K159 (= K159), P185 (= P185), G186 (= G186), W187 (≠ F187), V188 (≠ I188), T190 (= T190), L192 (= L192), V193 (≠ L193)
binding 1,4-dihydronicotinamide adenine dinucleotide: G11 (= G18), T13 (≠ G20), S14 (= S21), G15 (= G22), I16 (≠ V23), F36 (vs. gap), D63 (= D63), L64 (≠ V64), N90 (= N90), A91 (= A91), G92 (= G92), L113 (≠ V113), I140 (≠ V140), A141 (= A141), S142 (= S142), Y155 (= Y155), K159 (= K159), P185 (= P185), G186 (= G186), W187 (≠ F187), V188 (≠ I188), T190 (= T190), L192 (= L192), V193 (≠ L193)

Sites not aligning to the query:

3vdqA Crystal structure of alcaligenes faecalis d-3-hydroxybutyrate dehydrogenase in complex with NAD(+) and acetate (see paper)
39% identity, 96% coverage: 9:255/257 of query aligns to 2:256/260 of 3vdqA

query
sites
3vdqA

L

L

A

K

G

G

R

K

H

K

V

A

V

V

T

T

G
|
G

G

S

G
x
T

S
|
S

G
|
G

V
x
I

G

G

A

L

A

A

L

M

A

A

R

T

S

E

F

L

A

A

G

K

G

A

G

G

A

A

R

D

L

V

T

V

L

I

L
x
N

G

G

-
x
F

-

G

-

Q

-

P

-

E

-

D

-

I

R

E

R

R

I

E

E

R

P

S

L

T

Q

L

E

E

V

S

A

K

A

F

E

G

T

V

G

K

A

A

L

Y

P

Y

L

L

A

N

C
x
A

D
|
D

V
x
L

T
x
S

E

D

A

A

E

Q

A

A

V

T

R

R

A

D

A

F

L

I

D

A

T

K

A

A

R

A

Q

E

Q

A

H

L

G

G

P

G

V

L

S

D

V

I

A

L

I

V

A

N

N
|
N

A
|
A

G
|
G

A

I

A
x
Q

P

H

S

T

K

A

P

P

F

I

A

E

K

E

M

F

D

P

L

V

A

D

D

K

F

W

E

N

A

A

A

I

L

I

A

A

V
x
L

N
|
N

L

L

S

S

G

A

V

V

F

F

N

H

L

G

W

T

Q

A

A

A

L

L

P

P

D

I

M

M

K

Q

S

K

A

Q

G

G

W

W

G

G

R

R

M

I

I

I

A

N

V
x
I

A
|
A

S
|
S

T

A

A
x
H

G

G

L

L

K

V

G

A

Y

S

P

V

Y

N

V
x
K

S

S

G

A

Y
|
Y

C

V

A

A

K
|
K

H

H

G

G

V

V

G

G

L

L

T

T

R

K

S

V

L

T

A

A

Q

L

E

E

L

N

A

A

R

G

S

K

G

G

I

I

T

T

V

C

N

N

A

A

I

I

C

C

P
|
P

G
|
G

F
x
W

I
x
V

E

R

T
|
T

P
|
P

L
|
L

L
x
V

E

E

R

K

S
x
Q

I

I

A

E

T

A

I
|
I

V

S

S

Q

T

Q

T

K

G

G

M

I

S

D

E

I

E

E

E

A

A

A

K

R

S

E

L

L

R

L

A

A

-

E

G

K

N

Q

P

P

Q

S

G

L

R

Q

F

F

I

V

Q

T

P

P

E

E

E

Q

V

L

A

G

D

G

A

A

L

V

F

F

L

L

A

S

S

S

S

A

A

A

A

D

S

Q

I

M

N

T

G

G

S

T

A

T

L

L

P

S

I

L

T

D

G

G

active site: G15 (= G22), N114 (= N114), S142 (= S142), Y155 (= Y155), K159 (= K159), I200 (= I200)
binding acetate ion: Q94 (≠ A94), H144 (≠ A144), K152 (≠ V152), Y155 (= Y155), W187 (≠ F187), L192 (= L192), Q196 (≠ S196)
binding nicotinamide-adenine-dinucleotide: G11 (= G18), T13 (≠ G20), S14 (= S21), G15 (= G22), I16 (≠ V23), N34 (≠ L41), F36 (vs. gap), A62 (≠ C62), D63 (= D63), L64 (≠ V64), S65 (≠ T65), N90 (= N90), A91 (= A91), G92 (= G92), L113 (≠ V113), I140 (≠ V140), A141 (= A141), S142 (= S142), Y155 (= Y155), K159 (= K159), P185 (= P185), G186 (= G186), W187 (≠ F187), V188 (≠ I188), T190 (= T190), P191 (= P191), L192 (= L192), V193 (≠ L193)

3sjuA Hedamycin polyketide ketoreductase bound to NADPH (see paper)
39% identity, 93% coverage: 16:255/257 of query aligns to 5:251/255 of 3sjuA

query
sites
3sjuA

V

V

T

T

G
|
G

G

V

G
x
S

S
|
S

G
|
G

V
x
I

G

G

A

L

A

A

L

V

A

A

R

R

S

T

F

L

A

A

G

A

G

R

G

G

A

I

R

A

L

V

T

Y

L

G

L

C

G
x
A

R
|
R

R

-

I

-

E

-

P
x
D

L

A

Q

K

E

N

V

V

A

S

A

A

E

A

T

V

G

D

A

G

L

L

P

R

L

A

A

A

-

G

-

H

-

D

-

V

-

D

-

G

-

S

C
|
C

D
|
D

V
|
V

T
|
T

E

S

A

T

E

D

A

E

V

V

R

H

A

A

L

V

D

A

T

A

A

A

R

V

Q

E

Q

R

H

F

G

G

P

P

V

I

S

G

V

I

A

L

I

V

A

N

N
x
S

A
|
A

G
|
G

A

R

A

N

P

G

S

G

K

G

P

E

F

T

A

A

K

D

M

L

D

D

L

D

A

A

D

L

F

W

E

A

A

D

A

V

L

L

A

D

V
x
T

N

N

L

L

S

T

G

G

V

V

F

F

N

R

L

V

W

T

Q

R

A

E

A

V

L

L

P

R

-

A

-

G

D

G

M

M

K

R

S

E

A

A

G

G

W

W

G

G

R

R

M

I

I

V

A

N

V
x
I

A
|
A

S
|
S

T

T

A

G

G

G

L

K

K

Q

G

G

Y

V

P

M

Y

Y

V

A

S

A

G

P

Y
|
Y

C

T

A

A

A

S

K
|
K

H

H

G

G

V

V

G

G

L

F

T

T

R

K

S

S

L

V

A

G

Q

F

E

E

L

L

A

A

R

K

S

T

G

G

I

I

T

T

V

V

N

N

A

A

I

V

C

C

P
|
P

G
|
G

F
x
Y

I
x
V

E

E

T
|
T

P

P

L
x
M

L

A

E

E

R

R

S

V

I

R

A

E

T

G

I
x
Y

V

A

S

R

T

H

T

W

G

G

M

V

S

T

E

E

E

Q

E

E

A

V

A

H

K

E

S

R

L

F

R

N

A

A

G

K

N

I

P

P

Q

L

G

G

R

R

F

Y

I

S

Q

T

P

P

E

E

V

V

A

A

D

G

A

L

A

V

L

G

F

Y

L

L

A

V

S

T

S

D

S

A

A

A

S

S

I

I

N

T

G

A

S

Q

A

A

L

L

P

N

I

V

T

C

G

G

active site: G11 (= G22), S138 (= S142), Y151 (= Y155), K155 (= K159), Y196 (≠ I200)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G7 (= G18), S9 (≠ G20), S10 (= S21), G11 (= G22), I12 (≠ V23), A31 (≠ G42), R32 (= R43), D33 (≠ P47), C56 (= C62), D57 (= D63), V58 (= V64), T59 (= T65), S84 (≠ N90), A85 (= A91), G86 (= G92), T107 (≠ V113), I136 (≠ V140), A137 (= A141), S138 (= S142), Y151 (= Y155), K155 (= K159), P181 (= P185), G182 (= G186), Y183 (≠ F187), V184 (≠ I188), T186 (= T190), M188 (≠ L192)

5yssB Crystal structure of aminocaproic acid cyclase in complex with NAD (+) (see paper)
36% identity, 97% coverage: 8:257/257 of query aligns to 1:253/255 of 5yssB

query
sites
5yssB

D

N

L

L

A

T

G

G

R

K

H

T

V

A

V

L

V

V

T

T

G
|
G

G

S

G
x
T

S
|
S

G
|
G

V
x
I

G

G

A

L

A

G

L

I

A

A

R

Q

S

V

F

L

A

A

G

Q

G

A

G

G

A

A

R

T

L

L

T

I

L

L

L
x
N

G
|
G

R
x
F

-

G

R

D

I

V

E

D

P

A

L

A

Q

K

E

D

V

A

A

V

A

A

E

Q

T

Y

G

G

A

K

L

T

P

P

-

G

-

Y

L

H

A

G

C
x
A

D
|
D

V
x
L

T

S

E

D

A

E

E

A

A

Q

V

I

R

A

A

D

A

M

L

M

D

R

T

Y

A

A

R

E

Q

S

Q

E

H

F

G

G

P

G

V

V

S

D

V

I

A

L

I

I

A

N

N
|
N

A
|
A

G
|
G

A
x
I

A

Q

P

H

S

V

K

S

P

P

F

I

A

E

K

T

M

F

D

P

L

V

A

D

D

K

F

W

E

N

A

A

A

I

L

I

A

A

V
x
I

N

N

L

L

S

S

G

S

V

V

F

F

N

H

L

T

W

T

Q

R

A

L

A

A

L

L

P

P

D

G

M

M

K

R

S

A

A

R

G

N

W

W

G

G

R

R

M

I

I

I

A

N

V
x
I

A
|
A

S
|
S

T

V

A

H

G

G

L

L

K

V

G

A

Y

S

P

K

Y

E

V

K

S

S

G

A

Y
|
Y

C

V

A

A

K
|
K

H

H

G

G

V

V

G

G

L

L

T

T

R

K

S

T

L

I

A

A

Q

L

E

E

L

T

A

A

R

Q

S

T

G

E

I

I

T

T

V

C

N

N

A

A

I

L

C

C

P
|
P

G
|
G

F
x
W

I
x
V

E

L

T
|
T

P
|
P

L
|
L

L

V

E

Q

R

Q

S

Q

I

I

A

D

T

K

I

R

V

I

S

A

T

E

T

G

G

-

M

-

S

A

E

E

E

P

E

E

A

A

K

R

S

D

-

A

-

L

L

L

R

A

A

E

G

K

N

Q

P

P

Q

S

G

R

R

E

F

F

I

V

Q

T

P

P

E

E

E

Q

V

L

A

G

D

N

A

L

A

A

L

L

F

F

L

L

A

C

S

S

S

D

S

G

A

A

S

Q

I

V

N

R

G

G

S

V

A

A

L

W

P

N

I

M

T

D

G

G

E

W

I

V

binding nicotinamide-adenine-dinucleotide: G11 (= G18), T13 (≠ G20), S14 (= S21), G15 (= G22), I16 (≠ V23), N34 (≠ L41), G35 (= G42), F36 (≠ R43), A58 (≠ C62), D59 (= D63), L60 (≠ V64), N86 (= N90), A87 (= A91), G88 (= G92), I89 (≠ A93), I109 (≠ V113), I136 (≠ V140), A137 (= A141), S138 (= S142), Y151 (= Y155), K155 (= K159), P181 (= P185), G182 (= G186), W183 (≠ F187), V184 (≠ I188), T186 (= T190), P187 (= P191), L188 (= L192)

4nbuB Crystal structure of fabg from bacillus sp (see paper)
34% identity, 96% coverage: 9:255/257 of query aligns to 5:241/244 of 4nbuB

query
sites
4nbuB

L

L

A

Q

G

D

R

K

H

V

V

A

V

I

T

T

G
|
G

G

A

G
x
A

S
x
N

G
|
G

V
x
I

G

G

A

L

A

E

L

A

A

A

R

R

S

V

F

F

A

M

G

K

G

E

G

G

A

A

R

K

L

V

T

V

L

I

L

A

G
x
D

R
x
F

R
x
N

I

E

E

A

P

A

L

G

Q

K

E

E

-

A

V

V

A

E

A

A

E

N

T

P

G

G

A

V

L

V

P

F

L

I

A

R

C
x
V

D
|
D

V
|
V

T

S

E

D

A

R

E

E

A

S

V

V

R

H

A

R

A

L

L

V

D

E

T

N

A

V

R

A

Q

E

Q

R

H

F

G

G

P

K

V

I

S

D

V

I

A

L

I

I

A

N

N
|
N

A
|
A

G
|
G

A
x
I

A
x
T

P

R

S
x
D

K

S

P

M

F

L

A

S

K
|
K

M

M

D

T

L

V

A

D

D

Q

F

F

E

Q

A

Q

A

V

L

I

A

N

V
|
V

N
|
N

L

L

S

T

G

G

V

V

F

F

N

H

L

C

W

T

Q

Q

A

A

A

V

L

L

P

P

D

Y

M

M

K

A

S

E

A

Q

G

G

W

K

G

G

R

K

M

I

I

I

A

N

V
x
T

A
x
S

S
|
S

T

V

A
x
T

G

G

L

T

K

Y

G

G

Y
x
N

P
x
V

Y
x
G

V
x
Q

S

T

G

N

Y
|
Y

C

A

A

A

K
|
K

H

A

G

G

V

V

V

I

G

G

L

M

T

T

R

K

S

T

L

W

A

A

Q

K

E

E

L

L

A

A

R

R

S

K

G

G

I

I

T

N

V

V

N

N

A

A

I

V

C

A

P
|
P

G
|
G

F
|
F

I
x
T

E

E

T
|
T

P
x
A

L
x
M

L
x
V

E

A

R

E

S

-

I

-

A

-

T

-

I

-

V

-

S

-

T

-

G

-

M

-

S

V

E

P

E

E

E

K

A

V

A

I

K

E

S
x
K

L

M

R

K

A

A

G

Q

N

V

P

P

Q

M

G

G

R

R

F

L

I

G

Q

K

P

P

E

E

E

D

V

I

A

A

D

N

A

A

A

Y

L

L

F

F

L

L

A

A

S

S

S

H

S

E

A

S

A

D

S

Y

I

V

N

N

G

G

S

H

A

V

L

L

P

H

I

V

T

D

G

G

active site: G18 (= G22), N111 (= N114), S139 (= S142), Q149 (≠ V152), Y152 (= Y155), K156 (= K159)
binding acetoacetyl-coenzyme a: T91 (≠ A94), D93 (≠ S96), K98 (= K101), S139 (= S142), T141 (≠ A144), N146 (≠ Y149), V147 (≠ P150), G148 (≠ Y151), Q149 (≠ V152), Y152 (= Y155), F184 (= F187), M189 (≠ L192), K200 (≠ S214)
binding 1,4-dihydronicotinamide adenine dinucleotide: G14 (= G18), A16 (≠ G20), N17 (≠ S21), G18 (= G22), I19 (≠ V23), D38 (≠ G42), F39 (≠ R43), N40 (≠ R44), V59 (≠ C62), D60 (= D63), V61 (= V64), N87 (= N90), A88 (= A91), G89 (= G92), I90 (≠ A93), V110 (= V113), T137 (≠ V140), S138 (≠ A141), S139 (= S142), Y152 (= Y155), K156 (= K159), P182 (= P185), G183 (= G186), F184 (= F187), T185 (≠ I188), T187 (= T190), A188 (≠ P191), M189 (≠ L192), V190 (≠ L193)

1x1tA Crystal structure of d-3-hydroxybutyrate dehydrogenase from pseudomonas fragi complexed with NAD+ (see paper)
38% identity, 96% coverage: 9:255/257 of query aligns to 2:232/236 of 1x1tA

query
sites
1x1tA

L

L

A

K

G

G

R

K

H

V

V

A

V

V

T

T

G
|
G

G

S

G
x
T

S
|
S

G
|
G

V
x
I

G

G

A

L

A

G

L

I

A

A

R

T

S

A

F

L

A

A

G

A

G

Q

G

G

A

A

R

D

L

I

T

V

L

L

L
x
N

G
|
G

-
x
F

-

G

-

D

-

A

R

A

R

E

I

I

E

E

P

K

L

V

Q

R

E

A

-

G

V

L

A

A

E

Q

T

H

G

G

A

V

L

K

P

V

L

L

-

Y

-

D

A

G

C
x
A

D
|
D

V
x
L

T
x
S

E

K

A

G

E

E

A

A

V

V

R

R

A

G

A

L

L

V

D

D

T

N

A

A

R

V

Q

R

Q

Q

H

M

G

G

P

R

V

I

S

D

V

I

A

L

I

V

A

N

N
|
N

A
|
A

G
|
G

A

I

A

Q

P

H

S

T

K

A

P

L

F

I

A

E

K

D

M

F

D

P

L

T

A

E

D

K

F

W

E

D

A

A

A

I

L

L

A

A

V
x
L

N
|
N

L

L

S

S

G

A

V

V

F

F

N

H

L

G

W

T

Q

A

A

A

L

L

P

P

D

H

M

M

K

K

S

K

A

Q

G

G

W

F

G

G

R

R

M

I

I

I

A

N

V
x
I

A
|
A

S
|
S

T

A

A
x
H

G

G

L

L

K

V

G

A

Y

S

P

A

Y

N

V
x
K

S

S

G

A

Y
|
Y

C

V

A

A

K
|
K

H

H

G

G

V

V

G

G

L

F

T

T

R

K

S

V

L

T

A

A

Q

L

E

E

L

T

A

A

R

G

S

Q

G

G

I

I

T

T

V

A

N

N

A

A

I

I

C

C

P
|
P

G
|
G

F
x
W

I
x
V

E

R

T
|
T

P

L

L

L

L

S

E

E

R

K

S

-

I

-

A

-

T

-

I

-

V

-

S

-

T

-

G

-

M

-

S

-

E

-

A

-

K

-

S

-

L

-

R

-

A

-

G

-

N

Q

P

P

Q

S

G

L

R

Q

F

F

I

V

Q

T

P

P

E

E

E

Q

V

L

A

G

D

G

A

T

A

A

L

V

F

F

L

L

A

A

S

S

S

D

S

A

A

A

S

Q

I

I

N

T

G

G

S

T

A

T

L

V

P

S

I

V

T

D

G

G

active site: G15 (= G22), N114 (= N114), S142 (= S142), Y155 (= Y155), K159 (= K159)
binding cacodylate ion: S142 (= S142), H144 (≠ A144), K152 (≠ V152), Y155 (= Y155), W187 (≠ F187)
binding nicotinamide-adenine-dinucleotide: G11 (= G18), T13 (≠ G20), S14 (= S21), G15 (= G22), I16 (≠ V23), N34 (≠ L41), G35 (= G42), F36 (vs. gap), A62 (≠ C62), D63 (= D63), L64 (≠ V64), S65 (≠ T65), N90 (= N90), A91 (= A91), G92 (= G92), L113 (≠ V113), I140 (≠ V140), A141 (= A141), S142 (= S142), Y155 (= Y155), K159 (= K159), P185 (= P185), G186 (= G186), W187 (≠ F187), V188 (≠ I188), T190 (= T190)

Sites not aligning to the query:

binding cacodylate ion: 233

5itvA Crystal structure of bacillus subtilis bacc dihydroanticapsin 7- dehydrogenase in complex with nadh (see paper)
34% identity, 96% coverage: 8:255/257 of query aligns to 4:251/255 of 5itvA

query
sites
5itvA

D

N

L

L

A

T

G

D

R

K

H

T

V

V

V

L

V

I

T

T

G
|
G

G

G

G
x
A

S
|
S

G
|
G

V
x
I

G

G

A

Y

A

A

L

A

A

V

R

Q

S

A

F

F

A

L

G

G

G

Q

A

A

R

N

L

V

T

V

L

-

G

-

R

-

I

V

E

A

P
x
D

L
x
I

Q

D

E

E

V

A

A

Q

A

G

E

E

T

A

G

M

A

V

L

R

P

K

-

E

-

N

-

D

-

R

-

L

-

H

-

F

L

V

A

Q

C
x
T

D
|
D

V
x
I

T

T

E

D

A

E

E

A

A

A

V

C

R

Q

A

H

A

A

L

V

D

E

T

S

A

A

R

V

Q

H

Q

T

H

F

G

G

P

G

V

L

S

D

V

V

A

L

I

I

A

N

N
|
N

A
|
A

G
|
G

A
x
I

A

E

P

I

S

V

K

A

P

P

F

I

A

H

K

E

M

M

D

E

L

L

A

S

D

D

F

W

E

N

A

K

A

V

L

L

A

Q

V
|
V

N

N

L

L

S

T

G

G

V

M

F

F

N

L

L

M

W

S

Q

K

A

H

A

A

L

L

P

K

D

H

M

M

K

L

S

A

A

A

G

G

W

K

G

G

R

N

M

I

I

I

A

N

V
x
T

A
x
C

S
|
S

T

V

A

G

G

G

L

L

K

V

G

A

Y

W

P

P

Y

D

V

I

S

P

G

A

Y
|
Y

C

N

A

A

A

S

K
|
K

H

G

G

G

V

V

V

L

G

Q

L

L

T

T

R

K

S

S

L

M

A

A

Q

V

E

D

L

Y

A

A

R

K

S

H

G

Q

I

I

T

R

V

V

N

N

A

C

I

V

C

C

P
|
P

G
|
G

F
x
I

I
|
I

E

D

T
|
T

P

P

L
|
L

L
x
N

E

E

R

K

S

S

I

-

A

-

T

-

I

F

V

L

S

E

T

N

G

E

M

G

S

T

E

L

E

E

A

I

A

K

K

K

S

E

L

K

R

A

A

K

G

V

N

N

P

P

Q

L

G

L

R

R

F

L

I

G

Q

K

P

P

E

E

V

I

A

A

D

N

A

V

A

M

L

L

F

F

L

L

A

A

S

S

S

D

S

L

A

S

S

Y

I

M

N

T

G

G

S

S

A

A

L

I

P

T

I

A

T

D

G

G

active site: G18 (= G22), S141 (= S142), Y154 (= Y155), K158 (= K159)
binding 1,4-dihydronicotinamide adenine dinucleotide: G14 (= G18), A16 (≠ G20), S17 (= S21), G18 (= G22), I19 (≠ V23), D38 (≠ P47), I39 (≠ L48), T61 (≠ C62), D62 (= D63), I63 (≠ V64), N89 (= N90), A90 (= A91), G91 (= G92), I92 (≠ A93), V112 (= V113), T139 (≠ V140), C140 (≠ A141), S141 (= S142), Y154 (= Y155), K158 (= K159), P184 (= P185), G185 (= G186), I186 (≠ F187), I187 (= I188), T189 (= T190), L191 (= L192), N192 (≠ L193)

2q2qD Structure of d-3-hydroxybutyrate dehydrogenase from pseudomonas putida (see paper)
34% identity, 97% coverage: 9:257/257 of query aligns to 2:253/255 of 2q2qD

query
sites
2q2qD

L

L

A

K

G

G

R

K

H

T

V

A

V

L

V

V

T

T

G
|
G

G

S

G
x
T

S
|
S

G
|
G

V
x
I

G

G

A

L

A

G

L

I

A

A

R

Q

S

V

F

L

A

A

G

R

G

A

G

G

A

A

R

N

L

I

T

V

L

L

-
x
N

-
x
G

L
x
F

G

G

R

D

R

P

I

A

E

P

P

A

L

L

Q

A

E

E

V

I

A

A

A

R

E

H

-

G

T

V

G

K

A

A

L

V

P

H

L

H

A

P

C
x
A

D
|
D

V
x
L

T

S

E

D

A

V

E

A

A

Q

V

I

R

E

A

A

A

L

L

F

D

A

T

L

A

A

R

E

Q

R

Q

E

H

F

G

G

P

G

V

V

S

D

V

I

A

L

I

V

A

N

N
|
N

A
|
A

G
|
G

A
x
I

A

Q

P

H

S

V

K

A

P

P

F

V

A

E

K

Q

M

F

D

P

L

L

A

E

D

S

F

W

E

D

A

K

A

I

L

I

A

A

V
x
L

N

N

L

L

S

S

G

A

V

V

F

F

N

H

L

G

W

T

Q

R

A

L

A

A

L

L

P

P

D

G

M

M

K

R

S

A

A

R

G

N

W

W

G

G

R

R

M

I

I

I

A

N

V
x
I

A
|
A

S
|
S

T

V

A

H

G

G

L

L

K

V

G

G

Y

S

P

T

Y

G

V

K

S

A

G

A

Y
|
Y

C

V

A

A

K
|
K

H

H

G

G

V

V

G

G

L

L

T

T

R

K

S

V

L

V

A

G

Q

L

E

E

L

T

A

A

R

T

S

S

G

N

I

V

T

T

V

C

N

N

A

A

I

I

C

C

P
|
P

G
|
G

F
x
W

I
x
V

E

L

T
|
T

P
|
P

L
|
L

L
x
V

E

Q

R

K

S

Q

I

I

A

D

T

D

I
x
R

V

A

S

A

T

N

T

G

G

G

M

D

S

P

E

L

E

Q

E

A

A

Q

A

H

K

D

S

L

L

L

R

A

A

E

G

K

N

Q

P

P

Q

S

G

L

R

A

F

F

I

V

Q

T

P

P

E

E

E

H

V

L

A

G

D

E

A

L

A

V

L

L

F

F

L

L

A

C

S

S

S

E

S

A

A

G

A

S

S

Q

I

V

N

R

G

G

S

A

A

A

L

W

P

N

I

V

T

D

G

G

E

W

I

L

active site: G15 (= G22), S138 (= S142), Y151 (= Y155), K155 (= K159), R196 (≠ I200)
binding nicotinamide-adenine-dinucleotide: G11 (= G18), T13 (≠ G20), S14 (= S21), G15 (= G22), I16 (≠ V23), N34 (vs. gap), G35 (vs. gap), F36 (≠ L41), A58 (≠ C62), D59 (= D63), L60 (≠ V64), N86 (= N90), A87 (= A91), G88 (= G92), I89 (≠ A93), L109 (≠ V113), I136 (≠ V140), A137 (= A141), S138 (= S142), Y151 (= Y155), K155 (= K159), P181 (= P185), G182 (= G186), W183 (≠ F187), V184 (≠ I188), T186 (= T190), P187 (= P191), L188 (= L192), V189 (≠ L193)

1xr3A Actinorhodin polyketide ketoreductase with NADP and the inhibitor isoniazid bound (see paper)
36% identity, 94% coverage: 15:255/257 of query aligns to 5:252/256 of 1xr3A

query
sites
1xr3A

V

L

V

V

T

T

G
|
G

G
x
A

G
x
T

S
|
S

G
|
G

V
x
I

G

G

A

L

A

E

L

I

A

A

R

R

S

R

F

L

A

G

G

K

G

E

G

G

A

L

R

R

L

V

T

F

L

V

L

C

G
x
A

R
|
R

R
x
G

I

E

E

E

P

G

L

L

Q

R

E

T

V

T

A

L<