SitesBLAST

7rduA Crystal structure of campylobacter jejuni keto said reductoisomerase in complex with magnesium and oxidixized and reduced NADPH
71% identity, 96% coverage: 4:330/340 of query aligns to 2:329/329 of 7rduA

query
sites
7rduA

L

I

P

T

I

V

Y

Y

D

D

K

K

D

D

C

C

D

D

L

L

D

N

L

L

I

I

K

K

S

S

K

K

V

V

A

A

M

I

I

I

G
|
G

F
|
F

G
|
G

S
|
S

Q
|
Q

G

G

H

H

A

A

H

H

A

A

L

M

N

N

L

L

R

R

D

D

S

N

G

G

V

V

D

N

V

V

V

T

V

I

G

G

L

L

R
|
R

K

E

G

G

S
|
S

K

V

S
|
S

W

A

K

V

K

K

A

A

E

K

K

N

Q

A

G

G

F

F

K

E

V

V

L

M

P

S

V

V

A

S

E

E

A

A

V

S

K

K

E

I

A

A

D

D

V

V

V

I

M

M

I

I

L
|
L

L
x
A

P
|
P

D
|
D

E

E

I

I

Q

Q

P

A

D

D

V
x
I

Y

F

Y

N

S

V

E

E

I

I

E

K

P

P

N

N

L

L

K

S

K

E

G

G

A

K

T

A

I

I

A

A

F

F

G
x
A

H
|
H

G

G

F

F

N

N

I

I

H

H

Y

Y

K

G

L

Q

I

I

K

V

P

V

R

P

E

K

D

G

L

V

N

D

V

V

I

I

M

M

I

I

A

A

P
|
P

K
|
K

A
|
A

P

P

G

G

H

H

T

T

V

V

R

R

S

N

E

E

F

F

V

T

K

L

G

G

I

T

P

P

D

C

L

L

I

I

A

A

V

I

Y

H

Q

Q

G

D

-

E

G

S

E

K

E

N

A

A

K

K

K

N

L

L

A

A

L

L

S

S

Y

Y

A

A

S

S

A

A

I

I

G

G

R

R

T

T

G

G

I

I

E

E

T

T

F

F

K

K

D

A

E

E

T

T

E

E

T

T

D

D

L

L

F

F

G

G

E

E

Q

Q

A

A

V

V

L

L

C

C

G

G

V

L

T

S

S

A

L

L

I

I

K

Q

A

A

G

G

F

F

D

E

T

T

L

L

V

V

E

E

A

A

G

G

Y

Y

A

E

P

P

E

E

M

M

A

A

Y

Y

F

F

E

E

C

C

L

L

H

H

E

E

L

M

K

K

L

L

I

I

V

V

D

D

L

L

L

I

Y

Y

E

Q

G

G

M

I

A

A

N

D

M

M

R

R

Y

Y

S

S

I

I

S

S

N

N

T

T

A

A

E

E

Y

Y

G

G

D

D

Y

Y

V

I

S

T

G

G

P

P

R

K

V

I

I

I

G

T

E

E

S

T

R

K

K

K

A

A

M

M

K

K

E

G

I

V

L

L

K

K

E

D

I

I

Q

Q

N

N

G

G

K

V

F

F

A

A

K

K

D

D

F

F

I

I

L

L

E

E

R

R

K

R

A

A

G

G

Y

F

V

A

R

R

M

M

N

H

A

A

E

E

R

R

Q

K

L

N

T

M

E

N

D

D

S

S

L

L

L

I

E

E

K

K

T

T

G

G

K

R

E

N

L

L

R

R

K

A

M

M

P

P

W

W

I

I

T

S

binding nadp nicotinamide-adenine-dinucleotide phosphate: G24 (= G26), G26 (= G28), S27 (= S29), Q28 (= Q30), R48 (= R50), S51 (= S53), S53 (= S55), A81 (≠ L83), P82 (= P84), D83 (= D85), I89 (≠ V91), A107 (≠ G109), H108 (= H110), P130 (= P132), K131 (= K133), A132 (= A134)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G24 (= G26), F25 (= F27), G26 (= G28), S27 (= S29), Q28 (= Q30), S51 (= S53), S53 (= S55), L80 (= L82), P82 (= P84), D83 (= D85), I89 (≠ V91), A107 (≠ G109), H108 (= H110)

8uppA Campylobacter jejuni ketol-acid reductoisomerase in complex with NADPH and hoe704
72% identity, 96% coverage: 4:329/340 of query aligns to 1:327/327 of 8uppA

query
sites
8uppA

L

I

P

T

I

V

Y

Y

D

D

K

K

D

D

C

C

D

D

L

L

D

N

L

L

I

I

K

K

S

S

K

K

V

V

A

A

M

I

I

I

G

G

F
|
F

G
|
G

S
|
S

Q
|
Q

G

G

H

H

A

A

H

H

A

A

L

M

N

N

L

L

R

R

D

D

S

N

G

G

V

V

D

N

V

V

V

T

V

I

G

G

L

L

R
|
R

K

E

G

G

S
|
S

K

V

S

S

W

A

K

V

K

K

A

A

E

K

K

N

Q

A

G

G

F

F

K

E

V

V

L

M

P

S

V

V

A

S

E

E

A

A

V

S

K

K

E

I

A

A

D

D

V

V

V

I

M

M

I

I

L
|
L

L

A

P
|
P

D
|
D

E

E

I
|
I

Q
|
Q

P

A

D

D

V
x
I

Y

F

Y

N

S

V

E

E

I

I

E

K

P

P

N

N

L

L

K

S

K

E

G

G

A

K

T

A

I

I

A

A

F

F

G

A

H
|
H

G

G

F

F

N

N

I

I

H

H

Y

Y

K

G

L

Q

I

I

K

V

P

V

R

P

E

K

D

G

L

V

N

D

V

V

I

I

M

M

I

I

A

A

P

P

K

K

A
|
A

P
|
P

G

G

H

H

T

T

V

V

R

R

S

N

E

E

F

F

V

T

K

L

G

G

I

T

P

P

D

C

L

L

I

I

A

A

V

I

Y

H

Q

Q

G

D

-

E

G

S

E

K

E

N

A

A

K

K

K

N

L

L

A

A

L

L

S

S

Y

Y

A

A

S

S

A

A

I

I

G

G

R

R

T

T

G

G

I

I

E

E

T

T

F

F

K

K

D

A

E

E

T

T

E

E

T

T

D
|
D

L

L

F

F

G

G

E
|
E

Q

Q

A

A

V

V

L

L

C

C

G

G

V

L

T

S

S

A

L

L

I

I

K

Q

A

A

G

G

F

F

D

E

T

T

L

L

V

V

E

E

A

A

G

G

Y

Y

A

E

P

P

E

E

M

M

A

A

Y

Y

F

F

E

E

C

C

L

L

H

H

E
|
E

L

M

K

K

L

L

I

I

V

V

D

D

L

L

L

I

Y

Y

E

Q

G

G

M

I

A

A

N

D

M

M

R

R

Y

Y

S

S

I
|
I

S
|
S

N

N

T

T

A
|
A

E

E

Y

Y

G

G

D

D

Y

Y

V

I

S

T

G

G

P

P

R

K

V

I

I

I

G

T

E

E

S

T

R

K

K

K

A

A

M

M

K

K

E

G

I

V

L

L

K

K

E

D

I

I

Q

Q

N

N

G

G

K

V

F

F

A

A

K

K

D

D

F

F

I

I

L

L

E

E

R

R

K

R

A

A

G

G

Y

F

V

A

R

R

M

M

N

H

A

A

E

E

R

R

Q

K

L

N

T

M

E

N

D

D

S

S

L

L

L

I

E

E

K

K

T

T

G

G

K

R

E

N

L

L

R

R

K

A

M

M

P

P

W

W

I

I

binding magnesium ion: D190 (= D192), E194 (= E196)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: F24 (= F27), G25 (= G28), S26 (= S29), Q27 (= Q30), R47 (= R50), S50 (= S53), L79 (= L82), P81 (= P84), D82 (= D85), I84 (= I87), Q85 (= Q88), I88 (≠ V91), H107 (= H110), P132 (= P135), I250 (= I252), S251 (= S253)
binding (2R)-(dimethylphosphoryl)(hydroxy)acetic acid: A131 (= A134), P132 (= P135), D190 (= D192), E194 (= E196), E230 (= E232), I250 (= I252), S251 (= S253), A254 (= A256)

8sxdA Campylobacter jejuni keto-acid reductoisomerase in complex with intermediate and NADP+
72% identity, 96% coverage: 4:329/340 of query aligns to 1:327/327 of 8sxdA

query
sites
8sxdA

L

I

P

T

I

V

Y

Y

D

D

K

K

D

D

C

C

D

D

L

L

D

N

L

L

I

I

K

K

S

S

K

K

V

V

A

A

M

I

I

I

G
|
G

F
|
F

G
|
G

S
|
S

Q
|
Q

G

G

H

H

A

A

H

H

A

A

L

M

N

N

L

L

R

R

D

D

S

N

G

G

V

V

D

N

V

V

V

T

V

I

G

G

L

L

R

R

K

E

G

G

S
|
S

K

V

S
|
S

W

A

K

V

K

K

A

A

E

K

K

N

Q

A

G

G

F

F

K

E

V

V

L

M

P

S

V

V

A

S

E

E

A

A

V

S

K

K

E

I

A

A

D

D

V

V

V

I

M

M

I

I

L
|
L

L
x
A

P
|
P

D
|
D

E

E

I

I

Q

Q

P

A

D

D

V

I

Y

F

Y

N

S

V

E

E

I

I

E

K

P

P

N

N

L

L

K

S

K

E

G

G

A

K

T

A

I

I

A

A

F

F

G

A

H

H

G

G

F

F

N

N

I

I

H

H

Y

Y

K

G

L

Q

I

I

K

V

P

V

R

P

E

K

D

G

L

V

N

D

V

V

I

I

M

M

I

I

A

A

P
|
P

K

K

A

A

P

P

G

G

H

H

T

T

V

V

R

R

S

N

E

E

F

F

V

T

K

L

G

G

I

T

P

P

D

C

L

L

I

I

A

A

V

I

Y

H

Q

Q

G

D

-

E

G

S

E

K

E

N

A

A

K

K

K

N

L

L

A

A

L

L

S

S

Y

Y

A

A

S

S

A

A

I

I

G

G

R

R

T

T

G

G

I

I

E

E

T

T

F

F

K

K

D

A

E

E

T

T

E

E

T

T

D
|
D

L

L

F

F

G

G

E
|
E

Q

Q

A

A

V

V

L

L

C

C

G

G

V

L

T

S

S

A

L

L

I

I

K

Q

A

A

G

G

F

F

D

E

T

T

L

L

V

V

E

E

A

A

G

G

Y

Y

A

E

P

P

E

E

M

M

A

A

Y

Y

F

F

E

E

C

C

L

L

H

H

E

E

L

M

K

K

L

L

I

I

V

V

D

D

L

L

L

I

Y

Y

E

Q

G

G

M

I

A

A

N

D

M

M

R

R

Y

Y

S

S

I

I

S

S

N

N

T

T

A

A

E

E

Y

Y

G

G

D

D

Y

Y

V

I

S

T

G

G

P

P

R

K

V

I

I

I

G

T

E

E

S

T

R

K

K

K

A

A

M

M

K

K

E

G

I

V

L

L

K

K

E

D

I

I

Q

Q

N

N

G

G

K

V

F

F

A

A

K

K

D

D

F

F

I

I

L

L

E

E

R

R

K

R

A

A

G

G

Y

F

V

A

R

R

M

M

N

H

A

A

E

E

R

R

Q

K

L

N

T

M

E

N

D

D

S

S

L

L

L

I

E

E

K

K

T

T

G

G

K

R

E

N

L

L

R

R

K

A

M

M

P

P

W

W

I

I

binding magnesium ion: D190 (= D192), E194 (= E196)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G23 (= G26), F24 (= F27), G25 (= G28), S26 (= S29), Q27 (= Q30), S50 (= S53), S52 (= S55), L79 (= L82), A80 (≠ L83), P81 (= P84), D82 (= D85), P129 (= P132)
binding 3-hydroxy-3-methyl-2-oxobutanoic acid: D190 (= D192), E194 (= E196)

8swmA Crystal structure of campylobacter jejuni ketol-acid reductoisomerase in complex with 2-acetolactate
72% identity, 95% coverage: 7:328/340 of query aligns to 1:323/323 of 8swmA

query
sites
8swmA

Y

Y

D

D

K

K

D

D

C

C

D

D

L

L

D

N

L

L

I

I

K

K

S

S

K

K

V

V

A

A

M

I

I

I

G

G

F

F

G

G

S

S

Q

Q

G

G

H

H

A

A

H

H

A

A

L

M

N

N

L

L

R

R

D

D

S

N

G

G

V

V

D

N

V

V

V

T

V

I

G

G

L

L

R

R

K

E

G

G

S

S

K

V

S

S

W

A

K

V

K

K

A

A

E

K

K

N

Q

A

G

G

F

F

K

E

V

V

L

M

P

S

V

V

A

S

E

E

A

A

V

S

K

K

E

I

A

A

D

D

V

V

V

I

M

M

I

I

L

L

L

A

P

P

D

D

E

E

I

I

Q

Q

P

A

D

D

V

I

Y

F

Y

N

S

V

E

E

I

I

E

K

P

P

N

N

L

L

K

S

K

E

G

G

A

K

T

A

I

I

A

A

F

F

G

A

H

H

G

G

F

F

N

N

I

I

H

H

Y

Y

K

G

L

Q

I

I

K

V

P

V

R

P

E

K

D

G

L

V

N

D

V

V

I

I

M

M

I

I

A

A

P

P

K

K

A

A

P

P

G

G

H

H

T

T

V

V

R

R

S

N

E

E

F

F

V

T

K

L

G

G

I

T

P

P

D

C

L

L

I

I

A

A

V

I

Y

H

Q

Q

G

D

-

E

G

S

E

K

E

N

A

A

K

K

K

N

L

L

A

A

L

L

S

S

Y

Y

A

A

S

S

A

A

I

I

G

G

R

R

T

T

G

G

I

I

E

E

T

T

F

F

K

K

D

A

E

E

T

T

E

E

T

T

D
|
D

L

L

F

F

G

G

E
|
E

Q

Q

A

A

V

V

L

L

C

C

G

G

V

L

T

S

S

A

L

L

I

I

K

Q

A

A

G

G

F

F

D

E

T

T

L

L

V

V

E

E

A

A

G

G

Y

Y

A

E

P

P

E

E

M

M

A

A

Y

Y

F

F

E

E

C

C

L

L

H

H

E

E

L

M

K

K

L

L

I

I

V

V

D

D

L

L

L

I

Y

Y

E

Q

G

G

M

I

A

A

N

D

M

M

R

R

Y

Y

S

S

I

I

S

S

N

N

T

T

A

A

E

E

Y

Y

G

G

D

D

Y

Y

V

I

S

T

G

G

P

P

R

K

V

I

I

I

G

T

E

E

S

T

R

K

K

K

A

A

M

M

K

K

E

G

I

V

L

L

K

K

E

D

I

I

Q

Q

N

N

G

G

K

V

F

F

A

A

K

K

D

D

F

F

I

I

L

L

E

E

R

R

K

R

A

A

G

G

Y

F

V

A

R

R

M

M

N

H

A

A

E

E

R

R

Q

K

L

N

T

M

E

N

D

D

S

S

L

L

L

I

E

E

K

K

T

T

G

G

K

R

E

N

L

L

R

R

K

A

M

M

P

P

W

W

binding magnesium ion: D187 (= D192), E191 (= E196)
binding (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid: D187 (= D192), E191 (= E196)

C1DFH7 Ketol-acid reductoisomerase (NADP(+)); KARI; Acetohydroxy-acid isomeroreductase; AHIR; Alpha-keto-beta-hydroxylacyl reductoisomerase; Ketol-acid reductoisomerase type 1; Ketol-acid reductoisomerase type I; EC 1.1.1.86 from Azotobacter vinelandii (strain DJ / ATCC BAA-1303) (see paper)
70% identity, 99% coverage: 4:340/340 of query aligns to 1:338/338 of C1DFH7

query
sites
C1DFH7

L

M

P

K

I

V

Y

Y

D

D

K

K

D

D

C

C

D

D

L

L

D

S

L

I

I

I

K

Q

S

S

K

K

V

V

A

A

M

I

I

I

G

G

F

Y

G

G

S

S

Q

Q

G

G

H

H

A

A

H

H

A

A

L

C

N

N

L

L

R

K

D

D

S

S

G

G

V

V

D

D

V

V

V

Y

V

V

G

G

L

L

R

R

K

A

G

G

S

S

K

A

S

S

W

V

K

A

K

K

A

A

E

E

K

A

Q

H

G

G

F

L

K

T

V

V

L

K

P

S

V

V

A

K

E

D

A

A

V

V

K

A

E

A

A

A

D

D

V

V

M

M

I

I

L

L

L

T

P

P

D

D

E

E

I

F

Q

Q

P

G

D

R

V

L

Y

Y

Y

K

S

D

E

E

I

I

E

E

P

P

N

N

L

L

K

K

G

G

A

A

T

T

I

L

A

A

F

F

G

A

H

H

G

G

F

F

N

S

I

I

H

H

Y

Y

K

N

L

Q

I

V

K

V

P

P

R

R

E

A

D

D

L

L

N

D

V

V

I

I

M

M

I

I

A

A

P

P

K

K

A

A

P

P

G

G

H

H

T

T

V

V

R

R

S

S

E

E

F

F

V

V

K

R

G

G

I

I

P

P

D

D

L

L

I

I

A

A

V

V

Y

Y

Q

Q

G

D

G

A

E

S

-

G

E

N

A

A

K

K

K

N

L

L

A

A

L

L

S

S

Y

Y

A

A

S

C

A

G

I

V

G

G

R

R

T

T

G

G

I

I

E

E

T

T

F

F

K

K

D

D

E

E

T

T

E

E

T

T

D
|
D

L

L

F

F

G

G

E

E

Q

Q

A

A

V

V

L

L

C

C

G

G

V

C

T

V

S

E

L

L

I

V

K

K

A

A

G

G

F

F

D

E

T

T

L

L

V

V

E

E

A

A

G

G

Y

Y

A

A

P

P

E

E

M

M

A

A

Y

Y

F

F

E
|
E

C

C

L

L

H

H

E
|
E

L

L

K

K

L

L

I

I

V

V

D

D

L

L

L

M

Y

F

E

E

G

G

M

I

A

A

N

N

M

M

R

N

Y

Y

S

S

I

I

S

S

N

N

T

N

A

A

E

E

Y

Y

G

G

D

E

Y

Y

V

V

S

T

G

G

P

P

R

E

V

V

I

I

G

N

E

E

E

Q

S

S

R

R

K

Q

A

A

M

M

K

R

E

N

I

A

L

L

K

K

E

R

I

I

Q

Q

N

D

G

G

K

E

F

Y

A

A

K

K

D

M

F

F

I

I

L

T

E

E

R

G

K

A

A

A

G

N

Y

Y

V

P

R

S

M

M

N

T

A

A

E

Y

R

R

Q

R

L

N

T

N

E

A

D

A

S

H

L

Q

L

I

E

E

K

V

T

V

G

G

K

E

E

K

L

L

R

R

K

T

M

M

P

P

W

W

I

I

T

A

K

A

N

N

K

K

I

I

V

V

N

D

P

K

D

T

E

K

N

N

D190 (= D192) binding Mg(2+)
E226 (= E228) binding Mg(2+)
E230 (= E232) binding Mg(2+)

4xiyA Crystal structure of ketol-acid reductoisomerase from azotobacter (see paper)
70% identity, 96% coverage: 4:330/340 of query aligns to 1:328/328 of 4xiyA

query
sites
4xiyA

L

M

P

K

I

V

Y

Y

D

D

K

K

D

D

C

C

D

D

L

L

D

S

L

I

I

I

K

Q

S

S

K

K

V

V

A

A

M

I

I

I

G

G

F

Y

G

G

S

S

Q

Q

G

G

H

H

A

A

H

H

A

A

L

C

N

N

L

L

R

K

D

D

S

S

G

G

V

V

D

D

V

V

V

Y

V

V

G

G

L

L

R

R

K

A

G

G

S

S

K

A

S

S

W

V

K

A

K

K

A

A

E

E

K

A

Q

H

G

G

F

L

K

T

V

V

L

K

P

S

V

V

A

K

E

D

A

A

V

V

K

A

E

A

A

A

D

D

V

V

M

M

I

I

L

L

L

T

P

P

D

D

E

E

I

F

Q

Q

P

G

D

R

V

L

Y

Y

Y

K

S

D

E

E

I

I

E

E

P

P

N

N

L

L

K

K

G

G

A

A

T

T

I

L

A

A

F

F

G

A

H

H

G

G

F

F

N

S

I

I

H

H

Y

Y

K

N

L

Q

I

V

K

V

P

P

R

R

E

A

D

D

L

L

N

D

V

V

I

I

M

M

I

I

A

A

P

P

K
|
K

A

A

P

P

G

G

H

H

T

T

V

V

R

R

S

S

E

E

F

F

V

V

K

R

G

G

I

I

P

P

D

D

L

L

I

I

A

A

V

V

Y

Y

Q

Q

G

D

G

A

E

S

-

G

E

N

A

A

K

K

K

N

L

L

A

A

L

L

S

S

Y

Y

A

A

S

C

A

G

I

V

G

G

R

R

T

T

G

G

I

I

E

E

T

T

F

F

K

K

D

D

E

E

T

T

E

E

T

T

D
|
D

L

L

F

F

G

G

E
|
E

Q

Q

A

A

V

V

L

L

C

C

G

G

V

C

T

V

S

E

L

L

I

V

K

K

A

A

G

G

F

F

D

E

T

T

L

L

V

V

E

E

A

A

G

G

Y

Y

A

A

P

P

E

E

M

M

A

A

Y

Y

F

F

E
|
E

C

C

L

L

H

H

E
|
E

L

L

K

K

L

L

I

I

V

V

D

D

L

L

L

M

Y

F

E

E

G

G

M

I

A

A

N

N

M

M

R

N

Y

Y

S

S

I

I

S

S

N

N

T

N

A

A

E

E

Y

Y

G

G

D

E

Y

Y

V

V

S

T

G

G

P

P

R

E

V

V

I

I

G

N

E

E

E

Q

S

S

R

R

K

Q

A

A

M

M

K

R

E

N

I

A

L

L

K

K

E

R

I

I

Q

Q

N

D

G

G

K

E

F

Y

A

A

K

K

D

M

F

F

I

I

L

T

E

E

R

G

K

A

A

A

G

N

Y

Y

V

P

R

S

M

M

N

T

A

A

E

Y

R

R

Q

R

L

N

T

N

E

A

D

A

S

H

L

Q

L

I

E

E

K

V

T

V

G

G

K

E

E

K

L

L

R

R

K

T

M

M

P

P

W

W

I

I

T

A

active site: K130 (= K133), D190 (= D192), E194 (= E196)
binding fe (iii) ion: D190 (= D192), E194 (= E196)
binding magnesium ion: E226 (= E228), E230 (= E232)

8cy8A Apo form cryo-em structure of campylobacter jejune ketol-acid reductoisommerase crosslinked by glutaraldehyde
69% identity, 96% coverage: 4:330/340 of query aligns to 1:312/312 of 8cy8A

query
sites
8cy8A

L

I

P

T

I

V

Y

Y

D

D

K

K

D

D

C

C

D

D

L

L

D

N

L

L

I

I

K

K

S

S

K

K

V

V

A

A

M

I

I

I

G

G

F

F

G

G

S

S

Q

Q

G

G

H

H

A

A

H

H

A

A

L

M

N

N

L

L

R

R

D

D

S

N

G

G

V

V

D

N

V

V

V

T

V

I

G

G

L

L

R

R

K

N

G

A

S

-

K

-

S

-

W

-

K

-

A

-

E

-

K

-

Q

-

G

G

F

F

K

E

V

V

L

M

P

S

V

V

A

S

E

E

A

A

V

S

K

K

E

I

A

A

D

D

V

V

V

I

M

M

I

I

L

L

L

A

P

P

D

D

E

E

I

I

Q

Q

P

A

D

D

V

I

Y

F

Y

N

S

V

E

E

I

I

E

K

P

P

N

N

L

L

K

S

K

E

G

G

A

K

T

A

I

I

A

A

F

F

G

A

H

H

G

G

F

F

N

N

I

I

H

H

Y

Y

K

G

L

Q

I

I

K

V

P

V

R

P

E

K

D

G

L

V

N

D

V

V

I

I

M

M

I

I

A

A

P

P

K

K

A

A

P

P

G

G

H

H

T

T

V

V

R

R

S

N

E

E

F

-

V

-

K

-

G

-

I

T

P

P

D

C

L

L

I

I

A

A

V

I

Y

H

Q

Q

G

D

-

E

G

S

E

K

E

N

A

A

K

K

K

N

L

L

A

A

L

L

S

S

Y

Y

A

A

S

S

A

A

I

I

G

G

R

R

T

T

G

G

I

I

E

E

T

T

F

F

K

K

D

A

E

E

T

T

E

E

T

T

D
|
D

L

L

F

F

G

G

E
|
E

Q

Q

A

A

V

V

L
|
L

C

C

G

G

V

L

T

S

S

A

L

L

I

I

K

Q

A

A

G

G

F

F

D

E

T

T

L

L

V

V

E

E

A

A

G

G

Y

Y

A

E

P

P

E

E

M

M

A

A

Y

Y

F

F

E

E

C

C

L

L

H

H

E

E

L

M

K

K

L

L

I

I

V

V

D

D

L

L

L

I

Y

Y

E

Q

G

G

M

I

A

A

N

D

M

M

R

R

Y

Y

S

S

I

I

S

S

N

N

T

T

A

A

E

E

Y

Y

G

G

D

D

Y

Y

V

I

S

T

G

G

P

P

R

K

V

I

I

I

G

T

E

E

S

T

R

K

K

K

A

A

M

M

K

K

E

G

I

V

L

L

K

K

E

D

I

I

Q

Q

N

N

G

G

K

V

F

F

A

A

K

K

D

D

F

F

I

I

L

L

E

E

R

R

K

R

A

A

G

G

Y

F

V

A

R

R

M

M

N

H

A

A

E

E

R

R

Q

K

L

N

T

M

E

N

D

D

S

S

L

L

L

I

E

E

K

K

T

T

G

G

K

R

E

N

L

L

R

R

K

A

M

M

P

P

W

W

I

I

T

S

binding pentanedial: D174 (= D192), E178 (= E196), L182 (= L200)

D0WGK0 Ketol-acid reductoisomerase (NADP(+)); KARI; Acetohydroxy-acid isomeroreductase; AHIR; Alpha-keto-beta-hydroxylacyl reductoisomerase; Ketol-acid reductoisomerase type 1; Ketol-acid reductoisomerase type I; EC 1.1.1.86 from Slackia exigua (strain ATCC 700122 / DSM 15923 / CIP 105133 / JCM 11022 / KCTC 5966 / S-7) (see paper)
58% identity, 96% coverage: 4:331/340 of query aligns to 12:340/342 of D0WGK0

query
sites
D0WGK0

L

V

P

T

I

I

Y

L

Y

Y

D

E

K

Q

D

D

C

V

D

D

L

P

D

K

L

V

I

I

K

Q

S

G

K

L

K

K

V

V

A

G

M

I

I

I

G

G

F
x
Y

G
|
G

S
|
S

Q
|
Q

G

G

H

H

A

A

H

H

A

A

L

L

N

N

L

L

R

M

D

D

S

S

G

G

V

V

D

D

V

V

V

R

V

V

G

G

L

L

R
|
R

K

E

G

G

S
|
S

K

S

S
|
S

W

W

K

K

K

T

A

A

E

E

K

E

Q

A

G

G

F

L

K

K

V

V

L

T

P

D

V

M

A

D

E

T

A

A

V

A

K

E

E

E

A

A

D

D

V

V

V

I

M

M

I

V

L

L

L

V

P

P

D
|
D

E
|
E

I
|
I

Q
|
Q

P

P

D

K

V

V

Y

Y

Y

Q

S

E

E

H

I

I

E

A

P

A

N

H

L

L

K

K

K

A

G

G

A

N

T

T

I

L

A

A

F

F

G

A

H

H

G

G

F

F

N

N

I

I

H

H

Y

Y

K

G

L

Y

I

I

K

V

P

P

R

P

E

E

D

D

L

V

N

N

V

V

I

I

M

M

I

C

A

A

P

P

K

K

A

G

P

P

G
|
G

H

H

T

I

V

V

R

R

S

R

E

Q

F

F

V

T

K

E

G

G

G

S

G

G

I

V

P

P

D

D

L

L

I

A

A

C

V

V

Y

Q

Q

Q

G

D

G

A

E

T

-

G

E

N

A

A

K

W

K

D

L

I

A

V

L

L

S

S

Y

Y

A

C

S

W

A

G

I

V

G

G

G

A

R

R

T

S

G

G

I

I

E

K

T

A

T

T

F

F

K

A

D

E

E

E

T

T

E

E

T

E

D
|
D

L

L

F

F

G

G

E
|
E

Q

Q

A

A

V

V

L

L

C

C

G

G

V

L

T

V

S

E

L

L

I

V

K

K

A

A

G

G

F

F

D

E

T

T

L

L

V

T

E

E

A

A

G

G

Y

Y

A

P

P

P

E

E

M

L

A

A

Y

Y

F

F

E

E

C

C

L

Y

H

H

E

E

L

M

K

K

L

M

I

I

V

V

D

D

L

L

L

M

Y

Y

E

E

G

S

G

G

M

I

A

H

N

F

M

M

R

N

Y

Y

S

S

I

I

S
|
S

N

N

T

T

A

A

E

E

Y

Y

G

G

D

E

Y

Y

V

Y

S

A

G

G

P

P

R

K

V

V

I

I

G

N

E

E

E

Q

S

S

R

R

K

E

A

A

M

M

K

K

E

E

I

I

L

L

K

K

E

R

I

I

Q

Q

N

D

G

G

K

S

F

F

A

A

K

Q

D

E

F

F

I

V

L

D

E

D

R

C

K

N

A

N

G

G

Y

H

V

K

R

R

M

L

N

L

A

E

E

Q

R

R

Q

E

L

A

T

I

E

N

D

T

S

H

L

P

L

I

E

E

K

T

T

T

G

G

K

A

E

Q

L

I

R

R

K

S

M

M

M

F

P

S

W

W

I

I

T

K

K

K

YGSQ 35:38 (≠ FGSQ 27:30) binding NADP(+)
R58 (= R50) binding NADP(+)
S61 (= S53) binding NADP(+); mutation to D: Inversion of cofactor specificity from NADPH to NADH. Strong decrease of the affinity for NADPH and 2.5-fold decrease of the affinity for NADH. 8-fold decrease of the catalytic efficiency for NADPH and 2-fold increase of the catalytic efficiency for NADH; when associated with D-63.
S63 (= S55) binding NADP(+); mutation to D: Inversion of cofactor specificity from NADPH to NADH. Strong decrease of the affinity for NADPH and 2.5-fold decrease of the affinity for NADH. 8-fold decrease of the catalytic efficiency for NADPH and 2-fold increase of the catalytic efficiency for NADH; when associated with D-61.
DEIQ 93:96 (= DEIQ 85:88) binding NADP(+)
G144 (= G136) binding NADP(+)
D201 (= D192) binding Mg(2+)
E205 (= E196) binding Mg(2+)
S262 (= S253) binding substrate

4kqwA The structure of the slackia exigua kari in complex with NADP (see paper)
58% identity, 95% coverage: 6:329/340 of query aligns to 2:326/326 of 4kqwA

query
sites
4kqwA

I

I

Y

L

Y

Y

D

E

K

Q

D

D

C

V

D

D

L

P

D

K

L

V

I

I

K

Q

S

G

K

L

K

K

V

V

A

G

M

I

I

I

G

G

F
x
Y

G
|
G

S
|
S

Q
|
Q

G

G

H

H

A

A

H

H

A

A

L

L

N

N

L

L

R

M

D

D

S

S

G

G

V

V

D

D

V

V

V

R

V

V

G

G

L

L

R
|
R

K

E

G

G

S
|
S

K

S

S
|
S

W

W

K

K

K

T

A

A

E

E

K

E

Q

A

G

G

F

L

K

K

V

V

L

T

P

D

V

M

A

D

E

T

A

A

V

A

K

E

E

E

A

A

D

D

V

V

V

I

M

M

I

V

L
|
L

L
x
V

P
|
P

D
|
D

E

E

I
|
I

Q
|
Q

P

P

D

K

V

V

Y

Y

Y

Q

S

E

E

H

I

I

E

A

P

A

N

H

L

L

K

K

K

A

G

G

A

N

T

T

I

L

A

A

F

F

G

A

H
|
H

G

G

F

F

N

N

I

I

H

H

Y

Y

K

G

L

Y

I

I

K

V

P

P

R

P

E

E

D

D

L

V

N

N

V

V

I

I

M

M

I

C

A

A

P

P

K
|
K

A

G

P
|
P

G

G

H

H

T

I

V

V

R

R

S

R

E

Q

F

F

V

T

K

E

G

G

G

S

G

G

I

V

P

P

D

D

L

L

I

A

A

C

V

V

Y

Q

Q

Q

G

D

G

A

E

T

-

G

E

N

A

A

K

W

K

D

L

I

A

V

L

L

S

S

Y

Y

A

C

S

W

A

G

I

V

G

G

G

A

R

R

T

S

G

G

I

I

E

K

T

A

T

T

F

F

K

A

D

E

E

E

T

T

E

E

T

E

D
|
D

L

L

F

F

G

G

E
|
E

Q

Q

A

A

V

V

L

L

C

C

G

G

V

L

T

V

S

E

L

L

I

V

K

K

A

A

G

G

F

F

D

E

T

T

L

L

V

T

E

E

A

A

G

G

Y

Y

A

P

P

P

E

E

M

L

A

A

Y

Y

F

F

E

E

C

C

L

Y

H

H

E

E

L

M

K

K

L

M

I

I

V

V

D

D

L

L

L

M

Y

Y

E

E

G

S

G

G

M

I

A

H

N

F

M

M

R

N

Y

Y

S

S

I
|
I

S
|
S

N

N

T

T

A

A

E

E

Y

Y

G

G

D

E

Y

Y

V

Y

S

A

G

G

P

P

R

K

V

V

I

I

G

N

E

E

E

Q

S

S

R

R

K

E

A

A

M

M

K

K

E

E

I

I

L

L

K

K

E

R

I

I

Q

Q

N

D

G

G

K

S

F

F

A

A

K

Q

D

E

F

F

I

V

L

D

E

D

R

C

K

N

A

N

G

G

Y

H

V

K

R

R

M

L

N

L

A

E

E

Q

R

R

Q

E

L

A

T

I

E

N

D

T

S

H

L

P

L

I

E

E

K

T

T

T

G

G

K

A

E

Q

L

I

R

R

K

S

M

M

M

F

P

S

W

W

I

I

active site: K129 (= K133), D189 (= D192), E193 (= E196)
binding magnesium ion: D189 (= D192), E193 (= E196)
binding nadp nicotinamide-adenine-dinucleotide phosphate: Y23 (≠ F27), G24 (= G28), S25 (= S29), Q26 (= Q30), R46 (= R50), S49 (= S53), S51 (= S55), L78 (= L82), V79 (≠ L83), P80 (= P84), D81 (= D85), I83 (= I87), Q84 (= Q88), H106 (= H110), P131 (= P135), I249 (= I252), S250 (= S253)

4kqxB Mutant slackia exigua kari ddv in complex with NAD and an inhibitor (see paper)
57% identity, 97% coverage: 4:334/340 of query aligns to 3:334/335 of 4kqxB

query
sites
4kqxB

L

V

P

T

I

I

Y

L

Y

Y

D

E

K

Q

D

D

C

V

D

D

L

P

D

K

L

V

I

I

K

Q

S

G

K

L

K

K

V

V

A

G

M

I

I

I

G

G

F
x
Y

G
|
G

S
|
S

Q
|
Q

G
|
G

H

H

A

A

H

H

A

A

L

L

N

N

L

L

R

M

D

D

S

S

G

G

V

V

D

D

V

V

V

R

V

V

G

G

L

L

R
|
R

K

E

G

G

S

D

K

S

S

D

W

W

K

K

K

T

A

A

E

E

K

E

Q

A

G

G

F

L

K

K

V

V

L

T

P

D

V

M

A

D

E

T

A

A

V
x
A

K
x
E

E

E

A
|
A

D

D

V

V

V

I

M

M

I

V

L
|
L

L
x
V

P
|
P

D
|
D

E

E

I

V

Q

Q

P

P

D

K

V
|
V

Y

Y

Y

Q

S

E

E

H

I

I

E

A

P

A

N

H

L

L

K

K

K

A

G

G

A
x
N

T

T

I

L

A

A

F

F

G

A

H
|
H

G

G

F

F

N

N

I

I

H

H

Y

Y

K

G

L

Y

I

I

K

V

P

P

R

P

E

E

D

D

L

V

N

N

V

V

I

I

M

M

I

C

A

A

P

P

K
|
K

A

G

P
|
P

G

G

H

H

T

I

V

V

R

R

S

R

E

Q

F

F

V

T

K

E

G

G

G

S

G

G

I

V

P

P

D

D

L

L

I

A

A

C

V

V

Y

Q

Q

Q

G

D

G

A

E

T

-

G

E

N

A

A

K

W

K

D

L

I

A

V

L

L

S

S

Y

Y

A

C

S

W

A

G

I

V

G

G

G

A

R

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T

S

G

G

I

I

E

K

T

A

T

T

F

F

K

A

D

E

E

E

T

T

E

E

T

E

D
|
D

L

L

F

F

G

G

E
|
E

Q

Q

A

A

V

V

L

L

C

C

G

G

V

L

T

V

S

E

L

L

I

V

K

K

A

A

G

G

F

F

D

E

T

T

L

L

V

T

E

E

A

A

G

G

Y

Y

A

P

P

P

E

E

M

L

A

A

Y

Y

F

F

E

E

C

C

L

Y

H

H

E
|
E

L

M

K

K

L

M

I

I

V

V

D

D

L

L

L

M

Y

Y

E

E

G

S

G

G

M

I

A

H

N

F

M

M

R
x
N

Y

Y

S
|
S

I
|
I

S
|
S

N
|
N

T

T

A
|
A

E
|
E

Y

Y

G

G

D

E

Y

Y

V

Y

S

A

G

G

P

P

R

K

V

V

I

I

G

N

E

E

E

Q

S

S

R

R

K

E

A

A

M

M

K

K

E

E

I

I

L

L

K

K

E

R

I

I

Q

Q

N

D

G

G

K

S

F

F

A

A

K

Q

D

E

F

F

I

V

L

D

E

D

R

C

K

N

A

N

G

G

Y

H

V

K

R

R

M

L

N

L

A

E

E

Q

R

R

Q

E

L

A

T

I

E

N

D

T

S

H

L

P

L

I

E

E

K

T

T

T

G

G

K

A

E

Q

L

I

R

R

K

S

M

M

M

F

P

S

W

W

I

I

T

K

K

K

N

E

K
x
D

I
x
L

active site: K132 (= K133), D192 (= D192), E196 (= E196)
binding n-hydroxy-n-isopropyloxamic acid: P134 (= P135), D192 (= D192), E196 (= E196), E232 (= E232), I252 (= I252), S253 (= S253), A256 (= A256)
binding histidine: D333 (≠ K333), L334 (≠ I334)
binding magnesium ion: G27 (= G28), Q29 (= Q30), G30 (= G31), A72 (≠ V73), E73 (≠ K74), A75 (= A76), L81 (= L82), N103 (≠ A104), D192 (= D192), E196 (= E196), N249 (≠ R249), S251 (= S251), I252 (= I252), I252 (= I252), S253 (= S253), N254 (= N254), E257 (= E257)
binding nicotinamide-adenine-dinucleotide: Y26 (≠ F27), G27 (= G28), S28 (= S29), Q29 (= Q30), R49 (= R50), L81 (= L82), V82 (≠ L83), P83 (= P84), D84 (= D85), V90 (= V91), H109 (= H110), P134 (= P135), S251 (= S251), I252 (= I252), S253 (= S253)

Sites not aligning to the query:

binding histidine: 335

C8WR67 Ketol-acid reductoisomerase (NADP(+)); KARI; Acetohydroxy-acid isomeroreductase; AHIR; Alpha-keto-beta-hydroxylacyl reductoisomerase; Ketol-acid reductoisomerase type 1; Ketol-acid reductoisomerase type I; EC 1.1.1.86 from Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC 27009 / DSM 446 / BCRC 14685 / JCM 5260 / KCTC 1825 / NBRC 15652 / NCIMB 11725 / NRRL B-14509 / 104-IA) (Bacillus acidocaldarius) (see paper)
60% identity, 96% coverage: 6:333/340 of query aligns to 4:331/344 of C8WR67

query
sites
C8WR67

I

I

Y

Y

D

D

K

A

D

D

C

I

D

S

L

I

D

Q

L

P

I

L

K

A

S

D

K

K

K

R

V

I

A

A

M

V

I

I

G

G

F
x
Y

G
|
G

S
|
S

Q
|
Q

G

G

H

H

A

A

H

H

A

A

L

Q

N

N

L

L

R

R

D

D

S

S

G

G

V

F

D

D

V

V

V

I

G

G

L

L

R
|
R

K

P

G

G

S

S

K

-

S
|
S

W

W

K

A

K

K

A

A

E

E

K

A

Q

D

G

G

F

F

K

R

V

V

L

M

P

A

V

V

A

G

E

E

A

A

V

V

K

E

E

E

A

S

D

D

V

V

V

I

M

M

I

I

L

L

P

P

D
|
D

E
|
E

I
x
R

Q
|
Q

P

P

D

A

V

V

Y

Y

Y

E

S

R

E

E

I

I

E

R

P

P

N

Y

L

L

K

T

K

A

G

G

A

K

T

A

I

L

A

A

F

F

G

A

H

H

G

G

F

F

N

N

I

I

H

H

Y

F

K

S

L

Q

I

I

K

Q

P

P

R

P

E

K

D

D

L

V

N

D

V

V

I

F

M

M

I

V

A

A

P

P

K

K

A

G

P

P

G
|
G

H

H

T

L

V

V

R

R

S

R

E

V

F

Y

V

E

K

A

G

G

I

V

P

P

D

A

L

L

I

I

A

A

V

V

Y

H

Q

Q

G

D

G

A

E

S

-

G

E

Q

A

A

K

K

K

D

L

L

A

A

L

L

S

A

Y

Y

A

A

S

R

A

G

I

I

G

G

G

A

G

G

R

R

T

A

G

G

I

I

I

L

E

T

T

T

F

F

K

R

D

E

E

E

T

T

E

E

T

T

D
|
D

L

L

F

F

G

G

E
|
E

Q

Q

A

A

V

V

L

L

C

C

G

G

V

L

T

S

S

A

L

L

I

I

K

K

A

A

G

G

F

F

D

E

T

T

L

L

V

V

E

E

A

A

G

G

Y

Y

A

Q

P

P

E

E

M

I

A

A

Y

Y

F

F

E
|
E

C

C

L

L

H

H

E

E

L

M

K

K

L

L

I

I

V

V

D

D

L

L

L

I

Y

Y

E

E

G

G

M

L

A

E

N

Y

M

M

R

R

Y

Y

S

S

I

I

S

S

N

D

T

T

A

A

E

Q

Y

W

G

G

D

D

Y

F

V

T

S

S

G

G

P

P

R

R

V

I

I

I

G

N

E

E

S

T

R

K

K

K

A

E

M

M

K

R

E

R

I

I

L

L

K

A

E

D

I

I

Q

Q

N

S

G

G

K

A

F

F

A

A

K

K

D

S

F

W

I

I

L

L

E

E

R

N

K

Q

A

A

G

N

Y

R

V

P

R

M

M

F

N

N

A

A

E

I

R

N

Q

R

L

R

T

E

E

L

D

E

S

H

L

P

L

I

E

E

K

V

T

V

G

G

K

R

E

K

L

L

R

R

K

S

M

M

P

P

W

F

I

I

T

K

K

A

N

K

K

R

YGSQ 25:28 (≠ FGSQ 27:30) binding NADP(+)
R48 (= R50) binding NADP(+); mutation to P: Inversion of the cofactor specificity from NADPH to NADH.
S52 (= S55) binding NADP(+); mutation to D: Inversion of the cofactor specificity from NADPH to NADH.
DERQ 82:85 (≠ DEIQ 85:88) binding NADP(+)
G133 (= G136) binding NADP(+)
D190 (= D192) binding Mg(2+)
E194 (= E196) binding Mg(2+)
E226 (= E228) binding Mg(2+)

4tskA Ketol-acid reductoisomerase from alicyclobacillus acidocaldarius (see paper)
60% identity, 96% coverage: 6:333/340 of query aligns to 3:330/333 of 4tskA

query
sites
4tskA

I

I

Y

Y

D

D

K

A

D

D

C

I

D

S

L

I

D

Q

L

P

I

L

K

A

S

D

K

K

K

R

V

I

A

A

M

V

I

I

G

G

F
x
Y

G
|
G

S
|
S

Q
|
Q

G

G

H

H

A

A

H

H

A

A

L

Q

N

N

L

L

R

R

D

D

S

S

G

G

V

F

D

D

V

V

V

I

G

G

L
|
L

R
|
R

K

P

G

G

S

S

K

-

S
|
S

W

W

K

A

K

K

A

A

E

E

K

A

Q

D

G

G

F

F

K

R

V

V

L

M

P

A

V

V

A

G

E

E

A

A

V

V

K

E

E

E

A

S

D

D

V

V

V

I

M

M

I

I

L
|
L

P
|
P

D
|
D

E

E

I

R

Q

Q

P

P

D

A

V

V

Y

Y

Y

E

S

R

E

E

I

I

E

R

P

P

N

Y

L

L

K

T

K

A

G

G

A

K

T

A

I

L

A

A

F

F

G

A

H
|
H

G

G

F

F

N

N

I

I

H

H

Y

F

K

S

L

Q

I

I

K

Q

P

P

R

P

E

K

D

D

L

V

N

D

V

V

I

F

M

M

I

V

A

A

P

P

K
|
K

A

G

P
|
P

G

G

H

H

T

L

V

V

R

R

S

R

E

V

F

Y

V

E

K

A

G

G

I

V

P

P

D

A

L

L

I

I

A

A

V

V

Y

H

Q

Q

G

D

G

A

E

S

-

G

E

Q

A

A

K

K

K

D

L

L

A

A

L

L

S

A

Y

Y

A

A

S

R

A

G

I

I

G

G

G

A

G

G

R

R

T

A

G

G

I

I

I

L

E

T

T

T

F

F

K

R

D

E

E

E

T

T

E

E

T

T

D
|
D

L

L

F

F

G

G

E
|
E

Q

Q

A

A

V

V

L

L

C

C

G

G

V

L

T

S

S

A

L

L

I

I

K

K

A

A

G

G

F

F

D

E

T

T

L

L

V

V

E

E

A

A

G

G

Y

Y

A

Q

P

P

E

E

M

I

A

A

Y

Y

F

F

E

E

C

C

L

L

H

H

E

E

L

M

K

K

L

L

I

I

V

V

D

D

L

L

L

I

Y

Y

E

E

G

G

M

L

A

E

N

Y

M

M

R
|
R

Y
|
Y

S

S

I
|
I

S

S

N
x
D

T

T

A

A

E
x
Q

Y

W

G

G

D

D

Y

F

V

T

S

S

G

G

P

P

R

R

V

I

I

I

G

N

E

E

S

T

R

K

K

K

A

E

M

M

K

R

E

R

I

I

L

L

K

A

E

D

I

I

Q

Q

N

S

G

G

K

A

F

F

A

A

K

K

D

S

F

W

I

I

L

L

E

E

R

N

K

Q

A

A

G

N

Y

R

V

P

R

M

M

F

N

N

A

A

E

I

R

N

Q

R

L

R

T

E

E

L

D

E

S

H

L

P

L

I

E

E

K

V

T

V

G

G

K

R

E

K

L

L

R

R

K

S

M

M

P

P

W

F

I

I

T

K

K

A

N

K

K

R

active site: K129 (= K133), D189 (= D192), E193 (= E196)
binding magnesium ion: D189 (= D192), D189 (= D192), E193 (= E196), E193 (= E196), R246 (= R249), Y247 (= Y250), I249 (= I252), D251 (≠ N254), Q254 (≠ E257)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: Y24 (≠ F27), G25 (= G28), S26 (= S29), Q27 (= Q30), L46 (= L49), R47 (= R50), S51 (= S55), L78 (= L82), L79 (= L83), P80 (= P84), D81 (= D85), H106 (= H110), P131 (= P135)

6bulB Crystal structure of staphylococcus aureus ketol-acid reductoisomerase with hydroxyoxamate inhibitor 2
60% identity, 95% coverage: 6:329/340 of query aligns to 3:326/327 of 6bulB

query
sites
6bulB

I

V

Y

Y

D

D

K

Q

D

D

C

V

D

K

L

T

D

D

L

A

I

L

K

Q

S

G

K

K

V

I

A

A

M

V

I

V

G

G

F
x
Y

G
|
G

S
|
S

Q
|
Q

G

G

H

H

A

A

H

H

A

A

L

Q

N

N

L

L

R

K

D

D

S

N

G

G

V

Y

D

D

V

V

V

I

G

G

L
x
I

R
|
R

K

P

G

G

S

-

K

R

S
|
S

W

F

K

D

K

K

A

A

E

K

K

E

Q

D

G

G

F

F

K

D

V

V

L

F

P

P

V

V

A

A

E

E

A

A

V

V

K

K

E

Q

A

A

D

D

V

V

V

I

M

M

I

V

L
|
L

P
|
P

D
|
D

E

E

I

I

Q

Q

P

G

D

D

V

V

Y

Y

Y

K

S

N

E

E

I

I

E

E

P

P

N

N

L

L

K

E

K

K

G

H

A

N

T

A

I

L

A

A

F

F

G

A

H
|
H

G

G

F

F

N

N

I

I

H

H

Y

F

K

G

L

V

I

I

K

Q

P

P

R

P

E

A

D

D

L

V

N

D

V

V

I

F

M

L

I

V

A

A

P

P

K
|
K

A

G

P
|
P

G

G

H

H

T

L

V

V

R

R

S

R

E

T

F

F

V

V

K

E

G

G

G

S

G

A

I

V

P

P

D

S

L

L

I

F

A

G

V

I

Y

Q

Q

Q

G

D

G

A

E

S

-

G

E

Q

A

A

K

R

K

N

L

I

A

A

L

L

S

S

Y

Y

A

A

S

K

A

G

I

I

G

G

G

A

G

T

R

R

T

A

G

G

I

V

I

I

E

E

T

T

F

F

K

K

D

E

E

E

T

T

E

E

T

T

D
|
D

L

L

F

F

G

G

E
|
E

Q

Q

A

A

V

V

L

L

C

C

G

G

V

V

T

S

S

K

L

L

I

I

K

Q

A

S

G

G

F

F

D

E

T

T

L

L

V

V

E

E

A

A

G

G

Y

Y

A

Q

P

P

E

E

M

L

A

A

Y

Y

F

F

E

E

C

V

L

L

H

H

E
|
E

L

M

K

K

L

L

I
|
I

V

V

D

D

L

L

L

M

Y

Y

E

E

G

G

M

M

A

E

N

N

M

V

R

R

Y

Y

S
|
S

I
|
I

S
|
S

N

N

T

T

A
|
A

E

E

Y

F

G

G

D

D

Y

Y

V

V

S

S

G

G

P

P

R

R

V

V

I

I

G

T

E

P

E

D

S

V

R

K

K

E

A

N

M

M

K

K

E

A

I

V

L

L

K

T

E

D

I

I

Q

Q

N

N

G

G

K

N

F

F

A

S

K

N

D

R

F

F

I

I

L

E

E

D

R

N

K

K

A

N

G

G

Y

F

V

K

R

E

M

F

N

Y

A

K

E

L

R

R

Q

E

L

E

T

Q

E

H

D

G

S

H

L

Q

L

I

E

E

K

K

T

V

G

G

K

R

E

E

L

L

R

R

K

E

M

M

P

P

W

F

I

I

active site: K129 (= K133), D189 (= D192), E193 (= E196)
binding {hydroxy[(1S)-1-phenylethyl]amino}(oxo)acetic acid: P131 (= P135), D189 (= D192), E193 (= E196), E229 (= E232), I233 (= I236), I249 (= I252), S250 (= S253), A253 (= A256)
binding oxo{[(1S)-1-phenylethyl]amino}acetic acid: P131 (= P135), D189 (= D192), E193 (= E196), E229 (= E232), I233 (= I236), I249 (= I252), S250 (= S253), A253 (= A256)
binding magnesium ion: D189 (= D192), E193 (= E196)
binding nadp nicotinamide-adenine-dinucleotide phosphate: Y24 (≠ F27), G25 (= G28), S26 (= S29), Q27 (= Q30), I46 (≠ L49), R47 (= R50), S51 (= S55), L78 (= L82), L79 (= L83), P80 (= P84), D81 (= D85), H106 (= H110), P131 (= P135), S248 (= S251), I249 (= I252), S250 (= S253)

6vo2A Crystal structure of staphylococcus aureus ketol-acid reductoisomerase in complex with mg, NADPH and inhibitor. (see paper)
60% identity, 95% coverage: 6:329/340 of query aligns to 3:326/326 of 6vo2A

query
sites
6vo2A

I

V

Y

Y

D

D

K

Q

D

D

C

V

D

K

L

T

D

D

L

A

I

L

K

Q

S

G

K

K

V

I

A

A

M

V

I

V

G

G

F
x
Y

G
|
G

S
|
S

Q
|
Q

G

G

H

H

A

A

H

H

A

A

L

Q

N

N

L

L

R

K

D

D

S

N

G

G

V

Y

D

D

V

V

V

I

G

G

L
x
I

R
|
R

K

P

G

G

S

-

K

R

S
|
S

W

F

K

D

K

K

A

A

E

K

K

E

Q

D

G

G

F

F

K

D

V

V

L

F

P

P

V

V

A

A

E

E

A

A

V

V

K

K

E

Q

A

A

D

D

V

V

V

I

M

M

I

V

L
|
L

P
|
P

D
|
D

E

E

I

I

Q

Q

P

G

D

D

V

V

Y

Y

Y

K

S

N

E

E

I

I

E

E

P

P

N

N

L

L

K

E

K

K

G

H

A

N

T

A

I

L

A

A

F

F

G

A

H
|
H

G

G

F

F

N

N

I

I

H

H

Y

F

K

G

L

V

I

I

K

Q

P

P

R

P

E

A

D

D

L

V

N

D

V

V

I

F

M

L

I

V

A

A

P

P

K

K

A
x
G

P
|
P

G

G

H

H

T

L

V

V

R

R

S

R

E

T

F

F

V

V

K

E

G

G

G

S

G

A

I

V

P

P

D

S

L

L

I

F

A

G

V

I

Y

Q

Q

Q

G

D

G

A

E

S

-

G

E

Q

A

A

K

R

K

N

L

I

A

A

L

L

S

S

Y

Y

A

A

S

K

A

G

I

I

G

G

G

A

G

T

R

R

T

A

G

G

I

V

I

I

E

E

T

T

F

F

K

K

D

E

E

E

T

T

E

E

T

T

D
|
D

L

L

F

F

G

G

E
|
E

Q

Q

A

A

V

V

L

L

C

C

G

G

V

V

T

S

S

K

L

L

I

I

K

Q

A

S

G

G

F

F

D

E

T

T

L

L

V

V

E

E

A

A

G

G

Y

Y

A

Q

P

P

E

E

M

L

A

A

Y

Y

F

F

E

E

C

V

L

L

H

H

E
|
E

L

M

K

K

L

L

I

I

V

V

D

D

L

L

L

M

Y

Y

E

E

G

G

M

M

A

E

N

N

M

V

R

R

Y

Y

S

S

I
|
I

S
|
S

N

N

T

T

A
|
A

E

E

Y

F

G

G

D

D

Y

Y

V

V

S

S

G

G

P

P

R

R

V

V

I

I

G

T

E

P

E

D

S

V

R

K

K

E

A

N

M

M

K

K

E

A

I

V

L

L

K

T

E

D

I

I

Q

Q

N

N

G

G

K

N

F

F

A

S

K

N

D

R

F

F

I

I

L

E

E

D

R

N

K

K

A

N

G

G

Y

F

V

K

R

E

M

F

N

Y

A

K

E

L

R

R

Q

E

L

E

T

Q

E

H

D

G

S

H

L

Q

L

I

E

E

K

K

T

V

G

G

K

R

E

E

L

L

R

R

K

E

M

M

P

P

W

F

I

I

binding magnesium ion: D189 (= D192), E193 (= E196)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: Y24 (≠ F27), G25 (= G28), S26 (= S29), Q27 (= Q30), I46 (≠ L49), R47 (= R50), S51 (= S55), L78 (= L82), L79 (= L83), P80 (= P84), D81 (= D85), H106 (= H110), P131 (= P135), I249 (= I252), S250 (= S253)
binding 3-(methylsulfonyl)-2-oxopropanoic acid: G130 (≠ A134), P131 (= P135), D189 (= D192), E193 (= E196), E229 (= E232), I249 (= I252), S250 (= S253), A253 (= A256)

6c5nA Crystal structure of staphylococcus aureus ketol-acid reductoisomerase with hydroxyoxamate inhibitor 1
60% identity, 95% coverage: 6:329/340 of query aligns to 3:326/326 of 6c5nA

query
sites
6c5nA

I

V

Y

Y

D

D

K

Q

D

D

C

V

D

K

L

T

D

D

L

A

I

L

K

Q

S

G

K

K

V

I

A

A

M

V

I

V

G

G

F
x
Y

G
|
G

S
|
S

Q
|
Q

G

G

H

H

A

A

H

H

A

A

L

Q

N

N

L

L

R

K

D

D

S

N

G

G

V

Y

D

D

V

V

V

I

G

G

L
x
I

R
|
R

K

P

G

G

S

-

K

R

S
|
S

W

F

K

D

K

K

A

A

E

K

K

E

Q

D

G

G

F

F

K

D

V

V

L

F

P

P

V

V

A

A

E

E

A

A

V

V

K

K

E

Q

A

A

D

D

V

V

V

I

M

M

I

V

L
|
L

P
|
P

D
|
D

E

E

I

I

Q

Q

P

G

D

D

V

V

Y

Y

Y

K

S

N

E

E

I

I

E

E

P

P

N

N

L

L

K

E

K

K

G

H

A

N

T

A

I

L

A

A

F

F

G

A

H
|
H

G

G

F

F

N

N

I

I

H

H

Y

F

K

G

L

V

I

I

K

Q

P

P

R

P

E

A

D

D

L

V

N

D

V

V

I

F

M

L

I

V

A

A

P

P

K
|
K

A

G

P
|
P

G

G

H

H

T

L

V

V

R

R

S

R

E

T

F

F

V

V

K

E

G

G

G

S

G

A

I

V

P

P

D

S

L

L

I

F

A

G

V

I

Y

Q

Q

Q

G

D

G

A

E

S

-

G

E

Q

A

A

K

R

K

N

L

I

A

A

L

L

S

S

Y

Y

A

A

S

K

A

G

I

I

G

G

G

A

G

T

R

R

T

A

G

G

I

V

I

I

E

E

T

T

F

F

K

K

D

E

E

E

T

T

E

E

T

T

D
|
D

L

L

F

F

G

G

E
|
E

Q

Q

A

A

V

V

L

L

C
|
C

G

G

V

V

T

S

S

K

L

L

I

I

K

Q

A

S

G

G

F

F

D

E

T

T

L

L

V

V

E

E

A

A

G

G

Y

Y

A

Q

P

P

E

E

M

L

A

A

Y

Y

F

F

E

E

C

V

L

L

H

H

E
|
E

L

M

K

K

L

L

I
|
I

V

V

D

D

L

L

L

M

Y

Y

E

E

G

G

M

M

A

E

N

N

M

V

R

R

Y

Y

S
|
S

I
|
I

S
|
S

N

N

T

T

A
|
A

E

E

Y

F

G

G

D

D

Y

Y

V

V

S

S

G

G

P

P

R

R

V

V

I

I

G

T

E

P

E

D

S

V

R

K

K

E

A

N

M

M

K

K

E

A

I

V

L

L

K

T

E

D

I

I

Q

Q

N

N

G

G

K

N

F

F

A

S

K

N

D

R

F

F

I

I

L

E

E

D

R

N

K

K

A

N

G

G

Y

F

V

K

R

E

M

F

N

Y

A

K

E

L

R

R

Q

E

L

E

T

Q

E

H

D

G

S

H

L

Q

L

I

E

E

K

K

T

V

G

G

K

R

E

E

L

L

R

R

K

E

M

M

P

P

W

F

I

I

active site: K129 (= K133), D189 (= D192), E193 (= E196)
binding (cyclopentylamino)(oxo)acetic acid: P131 (= P135), D189 (= D192), E193 (= E196), C198 (= C201), E229 (= E232), I233 (= I236), I249 (= I252), S250 (= S253), A253 (= A256)
binding [cyclopentyl(hydroxy)amino](oxo)acetic acid: P131 (= P135), D189 (= D192), E193 (= E196), C198 (= C201), E229 (= E232), I249 (= I252), S250 (= S253), A253 (= A256)
binding magnesium ion: D189 (= D192), E193 (= E196)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: Y24 (≠ F27), G25 (= G28), S26 (= S29), Q27 (= Q30), I46 (≠ L49), R47 (= R50), S51 (= S55), L78 (= L82), L79 (= L83), P80 (= P84), D81 (= D85), H106 (= H110), P131 (= P135), S248 (= S251), I249 (= I252), S250 (= S253)

6c55A Crystal structure of staphylococcus aureus ketol-acid reductosimerrase with hydroxyoxamate inhibitor 3
60% identity, 95% coverage: 6:329/340 of query aligns to 3:326/326 of 6c55A

query
sites
6c55A

I

V

Y

Y

D

D

K

Q

D

D

C

V

D

K

L

T

D

D

L

A

I

L

K

Q

S

G

K

K

V

I

A

A

M

V

I

V

G

G

F

Y

G
|
G

S
|
S

Q
|
Q

G

G

H

H

A

A

H

H

A

A

L

Q

N

N

L

L

R

K

D

D

S

N

G

G

V

Y

D

D

V

V

V

I

G

G

L
x
I

R
|
R

K

P

G

G

S

-

K

R

S
|
S

W

F

K

D

K

K

A

A

E

K

K

E

Q

D

G

G

F

F

K

D

V

V

L

F

P

P

V

V

A

A

E

E

A

A

V

V

K

K

E

Q

A

A

D

D

V

V

V

I

M

M

I

V

L

L

L
|
L

P
|
P

D
|
D

E

E

I
|
I

Q

Q

P

G

D

D

V

V

Y

Y

Y

K

S

N

E

E

I

I

E

E

P

P

N

N

L

L

K

E

K

K

G

H

A

N

T

A

I

L

A

A

F

F

G

A

H
|
H

G

G

F

F

N

N

I

I

H

H

Y

F

K

G

L

V

I

I

K

Q

P

P

R

P

E

A

D

D

L

V

N

D

V

V

I

F

M

L

I

V

A

A

P

P

K
|
K

A

G

P
|
P

G

G

H

H

T

L

V

V

R

R

S

R

E

T

F

F

V

V

K

E

G

G

G

S

G

A

I

V

P

P

D

S

L

L

I

F

A

G

V

I

Y

Q

Q

Q

G

D

G

A

E

S

-

G

E

Q

A

A

K

R

K

N

L

I

A

A

L

L

S

S

Y

Y

A

A

S

K

A

G

I

I

G

G

G

A

G

T

R

R

T

A

G

G

I

V

I

I

E

E

T

T

F

F

K

K

D

E

E

E

T

T

E

E

T

T

D
|
D

L

L

F

F

G

G

E
|
E

Q

Q

A

A

V

V

L

L

C
|
C

G

G

V

V

T

S

S

K

L

L

I

I

K

Q

A

S

G

G

F

F

D

E

T

T

L

L

V

V

E

E

A

A

G

G

Y

Y

A

Q

P

P

E

E

M

L

A

A

Y

Y

F

F

E

E

C

V

L

L

H

H

E

E

L

M

K

K

L

L

I

I

V

V

D

D

L

L

L

M

Y

Y

E

E

G

G

M

M

A

E

N

N

M

V

R

R

Y

Y

S
|
S

I
|
I

S
|
S

N

N

T

T

A
|
A

E

E

Y

F

G

G

D

D

Y

Y

V

V

S

S

G

G

P

P

R

R

V

V

I

I

G

T

E

P

E

D

S

V

R

K

K

E

A

N

M

M

K

K

E

A

I

V

L

L

K

T

E

D

I

I

Q

Q

N

N

G

G

K

N

F

F

A

S

K

N

D

R

F

F

I

I

L

E

E

D

R

N

K

K

A

N

G

G

Y

F

V

K

R

E

M

F

N

Y

A

K

E

L

R

R

Q

E

L

E

T

Q

E

H

D

G

S

H

L

Q

L

I

E

E

K

K

T

V

G

G

K

R

E

E

L

L

R

R

K

E

M

M

P

P

W

F

I

I

active site: K129 (= K133), D189 (= D192), E193 (= E196)
binding [cyclohexyl(hydroxy)amino](oxo)acetic acid: P131 (= P135), D189 (= D192), E193 (= E196), C198 (= C201)
binding (cyclohexylamino)(oxo)acetic acid: P131 (= P135), D189 (= D192), E193 (= E196), C198 (= C201), I249 (= I252), S250 (= S253), A253 (= A256)
binding magnesium ion: D189 (= D192), E193 (= E196)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G25 (= G28), S26 (= S29), Q27 (= Q30), I46 (≠ L49), R47 (= R50), S51 (= S55), L79 (= L83), P80 (= P84), D81 (= D85), I83 (= I87), H106 (= H110), S248 (= S251), S250 (= S253)

6aqjA Crystal structures of staphylococcus aureus ketol-acid reductoisomerase in complex with two transition state analogs that have biocidal activity. (see paper)
60% identity, 95% coverage: 6:329/340 of query aligns to 3:326/326 of 6aqjA

query
sites
6aqjA

I

V

Y

Y

D

D

K

Q

D

D

C

V

D

K

L

T

D

D

L

A

I

L

K

Q

S

G

K

K

V

I

A

A

M

V

I

V

G

G

F
x
Y

G
|
G

S
|
S

Q
|
Q

G

G

H

H

A

A

H

H

A

A

L

Q

N

N

L

L

R

K

D

D

S

N

G

G

V

Y

D

D

V

V

V

I

G

G

L
x
I

R
|
R

K

P

G

G

S

-

K

R

S
|
S

W

F

K

D

K

K

A

A

E

K

K

E

Q

D

G

G

F

F

K

D

V

V

L

F

P

P

V

V

A

A

E

E

A

A

V

V

K

K

E

Q

A

A

D

D

V

V

V

I

M

M

I

V

L
|
L

P
|
P

D
|
D

E

E

I

I

Q

Q

P

G

D

D

V

V

Y

Y

Y

K

S

N

E

E

I

I

E

E

P

P

N

N

L

L

K

E

K

K

G

H

A

N

T

A

I

L

A

A

F

F

G

A

H
|
H

G

G

F

F

N

N

I

I

H

H

Y

F

K

G

L

V

I

I

K

Q

P

P

R

P

E

A

D

D

L

V

N

D

V

V

I

F

M

L

I

V

A

A

P

P

K
|
K

A

G

P
|
P

G

G

H

H

T

L

V

V

R

R

S

R

E

T

F

F

V

V

K

E

G

G

G

S

G

A

I

V

P

P

D

S

L

L

I

F

A

G

V

I

Y

Q

Q

Q

G

D

G

A

E

S

-

G

E

Q

A

A

K

R

K

N

L

I

A

A

L

L

S

S

Y

Y

A

A

S

K

A

G

I

I

G

G

G

A

G

T

R

R

T

A

G

G

I

V

I

I

E

E

T

T

F

F

K

K

D

E

E

E

T

T

E

E

T

T

D
|
D

L

L

F

F

G

G

E
|
E

Q

Q

A

A

V

V

L

L

C

C

G

G

V

V

T

S

S

K

L

L

I

I

K

Q

A

S

G

G

F

F

D

E

T

T

L

L

V

V

E

E

A

A

G

G

Y

Y

A

Q

P

P

E

E

M

L

A

A

Y

Y

F

F

E

E

C

V

L

L

H

H

E
|
E

L

M

K

K

L

L

I
|
I

V

V

D

D

L

L

L

M

Y

Y

E

E

G

G

M

M

A

E

N

N

M

V

R

R

Y

Y

S

S

I
|
I

S
|
S

N

N

T

T

A
|
A

E

E

Y

F

G

G

D

D

Y

Y

V

V

S

S

G

G

P

P

R

R

V

V

I

I

G

T

E

P

E

D

S

V

R

K

K

E

A

N

M

M

K

K

E

A

I

V

L

L

K

T

E

D

I

I

Q

Q

N

N

G

G

K

N

F

F

A

S

K

N

D

R

F

F

I

I

L

E

E

D

R

N

K

K

A

N

G

G

Y

F

V

K

R

E

M

F

N

Y

A

K

E

L

R

R

Q

E

L

E

T

Q

E

H

D

G

S

H

L

Q

L

I

E

E

K

K

T

V

G

G

K

R

E

E

L

L

R

R

K

E

M

M

P

P

W

F

I

I

active site: K129 (= K133), D189 (= D192), E193 (= E196)
binding oxo(propan-2-ylamino)acetic acid: P131 (= P135), D189 (= D192), E193 (= E196), E229 (= E232), I233 (= I236), I249 (= I252), S250 (= S253), A253 (= A256)
binding n-hydroxy-n-isopropyloxamic acid: P131 (= P135), D189 (= D192), E193 (= E196), E229 (= E232), I249 (= I252), S250 (= S253), A253 (= A256)
binding magnesium ion: D189 (= D192), E193 (= E196)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: Y24 (≠ F27), G25 (= G28), S26 (= S29), Q27 (= Q30), I46 (≠ L49), R47 (= R50), S51 (= S55), L78 (= L82), L79 (= L83), P80 (= P84), D81 (= D85), H106 (= H110), P131 (= P135), I249 (= I252), S250 (= S253)

5w3kA Crystal structure of staphylococcus aureus ketol-acid reductoisomerase in complex NADPH, mg2+ and cpd (see paper)
60% identity, 95% coverage: 6:329/340 of query aligns to 3:326/326 of 5w3kA

query
sites
5w3kA

I

V

Y

Y

D

D

K

Q

D

D

C

V

D

K

L

T

D

D

L

A

I

L

K

Q

S

G

K

K

V

I

A

A

M

V

I

V

G

G

F
x
Y

G
|
G

S
|
S

Q
|
Q

G

G

H

H

A

A

H

H

A

A

L

Q

N

N

L

L

R

K

D

D

S

N

G

G

V

Y

D

D

V

V

V

I

G

G

L
x
I

R
|
R

K

P

G

G

S

-

K

R

S
|
S

W

F

K

D

K

K

A

A

E

K

K

E

Q

D

G

G

F

F

K

D

V

V

L

F

P

P

V

V

A

A

E

E

A

A

V
|
V

K
|
K

E

Q

A
|
A

D

D

V

V

V

I

M

M

I

V

L
|
L

P
|
P

D
|
D

E

E

I

I

Q

Q

P

G

D

D

V

V

Y

Y

Y

K

S

N

E

E

I

I

E

E

P

P

N

N

L

L

K

E

K

K

G

H

A
x
N

T

A

I

L

A

A

F

F

G

A

H
|
H

G

G

F

F

N

N

I

I

H

H

Y

F

K

G

L

V

I

I

K

Q

P

P

R

P

E

A

D

D

L

V

N

D

V

V

I

F

M

L

I

V

A

A

P

P

K
|
K

A

G

P
|
P

G
|
G

H

H

T

L

V

V

R

R

S

R

E

T

F

F

V

V

K

E

G

G

G

S

G

A

I

V

P

P

D

S

L

L

I

F

A

G

V

I

Y

Q

Q

Q

G

D

G

A

E

S

-

G

E

Q

A

A

K

R

K

N

L

I

A

A

L

L

S

S

Y

Y

A

A

S

K

A

G

I

I

G

G

G

A

G

T

R

R

T

A

G

G

I

V

I

I

E

E

T

T

F

F

K

K

D

E

E

E

T

T

E

E

T

T

D
|
D

L

L

F

F

G

G

E
|
E

Q

Q

A

A

V

V

L

L

C

C

G

G

V

V

T

S

S

K

L

L

I

I

K

Q

A

S

G

G

F

F

D

E

T

T

L

L

V

V

E

E

A

A

G

G

Y

Y

A

Q

P

P

E

E

M

L

A

A

Y

Y

F

F

E

E

C

V

L

L

H

H

E
|
E

L

M

K

K

L

L

I

I

V

V

D

D

L

L

L

M

Y

Y

E

E

G

G

M

M

A

E

N

N

M

V

R

R

Y

Y

S

S

I
|
I

S
|
S

N

N

T

T

A
|
A

E

E

Y

F

G

G

D

D

Y

Y

V

V

S

S

G

G

P

P

R

R

V

V

I

I

G

T

E

P

E

D

S

V

R

K

K

E

A

N

M

M

K

K

E

A

I

V

L

L

K

T

E

D

I

I

Q

Q

N

N

G

G

K

N

F

F

A

S

K

N

D

R

F

F

I

I

L

E

E

D

R

N

K

K

A

N

G

G

Y

F

V

K

R

E

M

F

N

Y

A

K

E

L

R

R

Q

E

L

E

T

Q

E

H

D

G

S

H

L

Q

L

I

E

E

K

K

T

V

G

G

K

R

E

E

L

L

R

R

K

E

M

M

P

P

W

F

I

I

active site: K129 (= K133), D189 (= D192), E193 (= E196)
binding cyclopropane-1,1-dicarboxylic acid: D189 (= D192), E193 (= E196), E229 (= E232), I249 (= I252), S250 (= S253), A253 (= A256)
binding magnesium ion: V69 (= V73), K70 (= K74), A72 (= A76), N100 (≠ A104), D189 (= D192), E193 (= E196)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: Y24 (≠ F27), G25 (= G28), S26 (= S29), Q27 (= Q30), I46 (≠ L49), R47 (= R50), S51 (= S55), L78 (= L82), L79 (= L83), P80 (= P84), D81 (= D85), H106 (= H110), P131 (= P135), G132 (= G136), I249 (= I252), S250 (= S253)

8k32C The complex structure of slkari with nadh at 2.12-angstrom resolution
56% identity, 95% coverage: 6:329/340 of query aligns to 3:332/333 of 8k32C

query
sites
8k32C

I

M

Y

Y

D

D

K

A

D

D

C

A

D

N

L

L

D

D

L

L

I

L

K

K

S

G

K

K

K

T

V

I

A

A

M

V

I

I

G

G

F
x
Y

G
|
G

S
|
S

Q
|
Q

G

G

H

H

A

A

H

Q

A

A

L

Q

N

N

L

L

R

H

D

D

S

S

G

G

V

L

D

E

V

V

G

G

L

L

R
|
R

K

K

-

P

-

E

-

D

-

F

G

T

S

T

K

A

S
x
E

W

W

K

N

K

Q

A

V

E

V

K

A

Q

D

G

G

F

L

K

T

V

P

L

L

P

P

V

V

A

D

E

E

A

A

V

A

K

R

E

A

A

A

D

Q

V

I

M

Q

I

I

L
|
L

L
x
V

P
|
P

D
|
D

E

D

I

I

Q

Q

P

A

D

K

V
|
V

Y

Y

Y

R

S

E

E

K

I

I

E

E

P

P

N

Y

L

L

K

N

K

E

G

G

A

D

T

A

I

L

A

G

F

F

G
x
S

H
|
H

G

G

F

F

N

N

I

I

H

H

Y

F

K

G

L

Q

I

I

K

V

P

P

R

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V

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M

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A

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P

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K

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G

G

H

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V

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G

G

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G

G

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P

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L

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A

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V

Y

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Q

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G

D

G

H

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-

G

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K

A

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K

E

L

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A

G

L

L

S

A

Y

Y

A

A

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G

I

I

G

G

G

C

G

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R

R

T

A

G

G

I

V

I

I

E

A

T

T

F

F

K

K

D

E

E

E

T

T

E

E

T

T

D
|
D

L

L

F

F

G

G

E
|
E

Q

Q

A

C

V

V

L

L

C

C

G

G

V

V

T

T

S

E

L

L

I

I

K

K

A

A

G

G

F

F

D

D

T

T

L

L

V

V

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E

A

A

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Y

Y

A

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M

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A

A

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F

F

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|
E

C

C

L

L

H

H

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|
E

L

L

K

K

L

L

I

I

V

V

D

D

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L

L

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G

M

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N

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R

Y

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S

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N

D

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A

A

E

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Y

Y

G

G

D

D

Y

L

V

T

S

V

G

G

P

P

R

R

V

I

I

I

G

N

E

E

E

N

S

T

R

R

K

A

A

E

M

M

K

K

E

K

I

V

L

L

K

A

E

A

I

I

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Q

N

D

G

G

K

T

F

F

A

A

K

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D

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F

L

I

L

L

L

E

E

R

F

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A

V

G

G

Y

R

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P

R

V

M

F

N

S

A

A

E

L

R

R

Q

R

L

K

T

G

E

Q

D

E

S

H

L

L

L

I

E

E

K

K

T

V

G

G

K

K

E

E

L

L

R

R

K

A

M

M

P

P

W

W

I

L

binding magnesium ion: D195 (= D192), E199 (= E196), E231 (= E228), E235 (= E232)
binding 1,4-dihydronicotinamide adenine dinucleotide: Y24 (≠ F27), G25 (= G28), S26 (= S29), Q27 (= Q30), R47 (= R50), E57 (≠ S55), L84 (= L82), V85 (≠ L83), P86 (= P84), D87 (= D85), V93 (= V91), S111 (≠ G109), H112 (= H110)

Query Sequence

>WP_007473243.1 NCBI__GCF_000170735.1:WP_007473243.1
MSRLPIYYDKDCDLDLIKSKKVAMIGFGSQGHAHALNLRDSGVDVVVGLRKGSKSWKKAE
KQGFKVLPVAEAVKEADVVMILLPDEIQPDVYYSEIEPNLKKGATIAFGHGFNIHYKLIK
PREDLNVIMIAPKAPGHTVRSEFVKGGGIPDLIAVYQGGEEAKKLALSYASAIGGGRTGI
IETTFKDETETDLFGEQAVLCGGVTSLIKAGFDTLVEAGYAPEMAYFECLHELKLIVDLL
YEGGMANMRYSISNTAEYGDYVSGPRVIGEESRKAMKEILKEIQNGKFAKDFILERKAGY
VRMNAERQLTEDSLLEKTGKELRKMMPWITKNKIVNPDEN

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