SitesBLAST

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)
72% identity, 99% coverage: 3:340/340 of query aligns to 1:338/338 of C1DFH7

query
sites
C1DFH7

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

7rduA Crystal structure of campylobacter jejuni keto said reductoisomerase in complex with magnesium and oxidixized and reduced NADPH
72% identity, 97% coverage: 2:330/340 of query aligns to 1:329/329 of 7rduA

query
sites
7rduA

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binding nadp nicotinamide-adenine-dinucleotide phosphate: G24 (= G25), G26 (= G27), S27 (= S28), Q28 (= Q29), R48 (≠ K49), S51 (≠ G52), S53 (= S54), A81 (≠ L82), P82 (= P83), D83 (= D84), I89 (≠ V90), A107 (≠ G108), H108 (= H109), P130 (= P131), K131 (= K132), A132 (= A133)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G24 (= G25), F25 (= F26), G26 (= G27), S27 (= S28), Q28 (= Q29), S51 (≠ G52), S53 (= S54), L80 (= L81), P82 (= P83), D83 (= D84), I89 (≠ V90), A107 (≠ G108), H108 (= H109)

8uppA Campylobacter jejuni ketol-acid reductoisomerase in complex with NADPH and hoe704
72% identity, 96% coverage: 3:329/340 of query aligns to 1:327/327 of 8uppA

query
sites
8uppA

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binding magnesium ion: D190 (= D192), E194 (= E196)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: F24 (= F26), G25 (= G27), S26 (= S28), Q27 (= Q29), R47 (≠ K49), S50 (≠ G52), L79 (= L81), P81 (= P83), D82 (= D84), I84 (≠ T86), Q85 (= Q87), I88 (≠ V90), H107 (= H109), P132 (= P134), I250 (= I252), S251 (= S253)
binding (2R)-(dimethylphosphoryl)(hydroxy)acetic acid: A131 (= A133), P132 (= P134), 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: 3:329/340 of query aligns to 1:327/327 of 8sxdA

query
sites
8sxdA

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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

N

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

G

R

M

R

A

A

G

G

Y

F

P

A

R

R

M

M

T

H

A

A

E

E

R

R

N

K

N

N

M

M

K

N

D

D

S

S

L

L

I

I

E

E

K

K

T

T

G

G

E

R

K

N

L

L

R

R

A

A

M

M

P

P

W

W

I

I

binding magnesium ion: D190 (= D192), E194 (= E196)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G23 (= G25), F24 (= F26), G25 (= G27), S26 (= S28), Q27 (= Q29), S50 (≠ G52), S52 (= S54), L79 (= L81), A80 (≠ L82), P81 (= P83), D82 (= D84), P129 (= P131)
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: 6:328/340 of query aligns to 1:323/323 of 8swmA

query
sites
8swmA

Y

Y

D

D

K

K

D

D

C

C

D

D

I

L

N

N

L

L

I

I

K

K

S

S

K

K

T

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

E

M

N

N

L

L

R

R

D

D

S

N

G

G

V

V

N

N

V

V

V

T

V

I

G

G

L

L

K

R

P

E

G

G

G

S

N

V

S

S

W

A

K

V

K

K

A

A

E

K

A

N

K

A

G

G

F

F

E

E

V

V

L

M

P

S

V

V

A

S

E

E

A

A

T

S

A

K

K

I

A

A

D

D

V

V

I

I

M

M

I

I

L

L

L

A

P

P

D

D

E

E

T

I

Q

Q

A

A

E

D

V

I

Y

F

K

N

N

V

E

E

I

I

E

K

P

P

N

N

L

L

K

S

S

E

G

G

D

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

G

G

R

Q

I

I

K

V

P

V

A

P

A

K

D

G

I

V

N

D

V

V

M

I

M

M

V

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

D

D

P

E

S

S

G

K

N

N

T

A

K

K

E

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

A

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

V

I

Q

Q

A

A

G

G

F

F

E

E

T

T

L

L

T

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

M

I

F

Y

E

Q

G

G

I

I

A

A

E

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

N

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

G

R

M

R

A

A

G

G

Y

F

P

A

R

R

M

M

T

H

A

A

E

E

R

R

N

K

N

N

M

M

K

N

D

D

S

S

L

L

I

I

E

E

K

K

T

T

G

G

E

R

K

N

L

L

R

R

A

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)

4xiyA Crystal structure of ketol-acid reductoisomerase from azotobacter (see paper)
72% identity, 96% coverage: 3:329/340 of query aligns to 1:327/328 of 4xiyA

query
sites
4xiyA

L

M

N

K

V

V

Y

Y

D

D

K

K

D

D

C

C

D

D

I

L

N

S

L

I

I

I

K

Q

S

S

K

K

T

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

E

C

N

N

L

L

R

K

D

D

S

S

G

G

V

V

N

D

V

V

V

Y

V

V

G

G

L

L

K

R

P

A

G

G

G

S

N

A

S

S

W

V

K

A

K

K

A

A

E

E

A

A

K

H

G

G

F

L

E

T

V

V

L

K

P

S

V

V

A

K

E

D

A

A

T

V

A

A

K

A

A

A

D

D

V

V

I

V

M

M

I

I

L

L

L

T

P

P

D

D

E

E

T

F

Q

Q

A

G

E

R

V

L

Y

Y

K

K

N

D

E

E

I

I

E

E

P

P

N

N

L

L

K

K

S

K

G

G

D

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

G

N

R

Q

I

V

K

V

P

P

A

R

A

A

D

D

I

L

N

D

V

V

M

I

M

M

V

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

D

D

P

A

S

S

G

G

N

N

T

A

K

K

E

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

A

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

V

V

Q

K

A

A

G

G

F

F

E

E

T

T

L

L

T

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

M

M

F

F

E

E

G

G

I

I

A

A

E

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

N

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

G

G

M

A

A

A

G

N

Y

Y

P

P

R

S

M

M

T

T

A

A

E

Y

R

R

N

R

N

N

M

N

K

A

D

A

S

H

L

Q

I

I

E

E

K

V

T

V

G

G

E

E

K

K

L

L

R

R

A

T

M

M

P

P

W

W

I

I

active site: K130 (= K132), 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
70% identity, 96% coverage: 3:329/340 of query aligns to 1:311/312 of 8cy8A

query
sites
8cy8A

L

I

N

T

V

V

Y

Y

D

D

K

K

D

D

C

C

D

D

I

L

N

N

L

L

I

I

K

K

S

S

K

K

T

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

E

M

N

N

L

L

R

R

D

D

S

N

G

G

V

V

N

N

V

V

V

T

V

I

G

G

L

L

K

R

P

N

G

A

G

G

N

-

S

-

W

-

K

-

A

-

E

-

A

-

K

-

G

-

F

F

E

E

V

V

L

M

P

S

V

V

A

S

E

E

A

A

T

S

A

K

K

I

A

A

D

D

V

V

I

I

M

M

I

I

L

L

L

A

P

P

D

D

E

E

T

I

Q

Q

A

A

E

D

V

I

Y

F

K

N

N

V

E

E

I

I

E

K

P

P

N

N

L

L

K

S

S

E

G

G

D

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

G

G

R

Q

I

I

K

V

P

V

A

P

A

K

D

G

I

V

N

D

V

V

M

I

M

M

V

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

D

D

P

E

S

S

G

K

N

N

T

A

K

K

E

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

A

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

V

I

Q

Q

A

A

G

G

F

F

E

E

T

T

L

L

T

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

M

I

F

Y

E

Q

G

G

I

I

A

A

E

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

N

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

G

R

M

R

A

A

G

G

Y

F

P

A

R

R

M

M

T

H

A

A

E

E

R

R

N

K

N

N

M

M

K

N

D

D

S

S

L

L

I

I

E

E

K

K

T

T

G

G

E

R

K

N

L

L

R

R

A

A

M

M

P

P

W

W

I

I

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

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, 97% coverage: 4:333/340 of query aligns to 3:331/344 of C8WR67

query
sites
C8WR67

N

K

V

I

Y

Y

D

D

K

A

D

D

C

I

D

S

I

I

N

Q

L

P

I

L

K

A

S

D

K

K

T

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

E

Q

N

N

L

L

R

R

D

D

S

S

G

G

V

F

N

D

V

V

V

I

G

G

L

L

K
x
R

P

P

G

G

G

-

N

S

S
|
S

W

W

K

A

K

K

A

A

E

E

A

A

K

D

G

G

F

F

E

R

V

V

L

M

P

A

V

V

A

G

E

E

A

A

T

V

A

E

K

E

A

S

D

D

V

V

I

I

M

M

I

I

L

L

P

P

D
|
D

E
|
E

T
x
R

Q
|
Q

A

P

E

A

V

V

Y

Y

K

E

N

R

E

E

I

I

E

R

P

P

N

Y

L

L

K

T

S

A

G

G

D

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

G

S

R

Q

I

I

K

Q

P

P

A

P

A

K

D

D

I

V

N

D

V

V

M

F

M

M

V

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

D

D

P

A

S

S

G

G

N

Q

T

A

K

K

E

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

A

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

V

I

Q

K

A

A

G

G

F

F

E

E

T

T

L

L

T

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

M

I

F

Y

E

E

G

G

I

L

A

E

E

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

N

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

G

N

M

Q

A

A

G

N

Y

R

P

P

R

M

M

F

T

N

A

A

E

I

R

N

N

R

M

E

K

L

D

E

S

H

L

P

I

I

E

E

K

V

T

V

G

G

E

R

K

K

L

L

R

R

A

S

M

M

P

P

W

F

I

I

Q

K

A

A

N

K

K

R

YGSQ 25:28 (≠ FGSQ 26:29) binding NADP(+)
R48 (≠ K49) binding NADP(+); mutation to P: Inversion of the cofactor specificity from NADPH to NADH.
S52 (= S54) binding NADP(+); mutation to D: Inversion of the cofactor specificity from NADPH to NADH.
DERQ 82:85 (≠ DETQ 84:87) binding NADP(+)
G133 (= G135) 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, 97% coverage: 4:333/340 of query aligns to 2:330/333 of 4tskA

query
sites
4tskA

N

K

V

I

Y

Y

D

D

K

A

D

D

C

I

D

S

I

I

N

Q

L

P

I

L

K

A

S

D

K

K

T

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

E

Q

N

N

L

L

R

R

D

D

S

S

G

G

V

F

N

D

V

V

V

I

G

G

L
|
L

K
x
R

P

P

G

G

G

-

N

S

S
|
S

W

W

K

A

K

K

A

A

E

E

A

A

K

D

G

G

F

F

E

R

V

V

L

M

P

A

V

V

A

G

E

E

A

A

T

V

A

E

K

E

A

S

D

D

V

V

I

I

M

M

I

I

L
|
L

P
|
P

D
|
D

E

E

T

R

Q

Q

A

P

E

A

V

V

Y

Y

K

E

N

R

E

E

I

I

E

R

P

P

N

Y

L

L

K

T

S

A

G

G

D

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

G

S

R

Q

I

I

K

Q

P

P

A

P

A

K

D

D

I

V

N

D

V

V

M

F

M

M

V

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

D

D

P

A

S

S

G

G

N

Q

T

A

K

K

E

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

A

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

V

I

Q

K

A

A

G

G

F

F

E

E

T

T

L

L

T

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

M

I

F

Y

E

E

G

G

I

L

A

E

E

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

N

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

G

N

M

Q

A

A

G

N

Y

R

P

P

R

M

M

F

T

N

A

A

E

I

R

N

N

R

M

E

K

L

D

E

S

H

L

P

I

I

E

E

K

V

T

V

G

G

E

R

K

K

L

L

R

R

A

S

M

M

P

P

W

F

I

I

Q

K

A

A

N

K

K

R

active site: K129 (= K132), 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 (≠ F26), G25 (= G27), S26 (= S28), Q27 (= Q29), L46 (= L48), R47 (≠ K49), S51 (= S54), L78 (= L81), L79 (= L82), P80 (= P83), D81 (= D84), H106 (= H109), P131 (= P134)

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)
57% identity, 97% coverage: 1:330/340 of query aligns to 10:339/342 of D0WGK0

query
sites
D0WGK0

M

M

S

A

L

V

N

T

V

I

Y

L

Y

Y

D

E

K

Q

D

D

C

V

D

D

I

P

N

K

L

V

I

I

K

Q

S

G

K

L

T

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

E

L

N

N

L

L

R

M

D

D

S

S

G

G

V

V

N

D

V

V

V

R

V

V

G

G

L

L

K
x
R

P

E

G

G

G
x
S

N

S

S
|
S

W

W

K

K

K

T

A

A

E

E

A

E

K

A

G

G

F

L

E

K

V

V

L

T

P

D

V

M

A

D

E

T

A

A

T

A

A

E

K

E

A

A

D

D

V

V

I

I

M

M

I

V

L

L

L

V

P

P

D
|
D

E
|
E

T
x
I

Q
|
Q

A

P

E

K

V

V

Y

Y

K

Q

N

E

E

H

I

I

E

A

P

A

N

H

L

L

K

K

S

A

G

G

D

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

G

G

R

Y

I

I

K

V

P

P

A

P

A

E

D

D

I

V

N

N

V

V

M

I

M

M

V

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

D

D

P

A

S

T

G

G

N

N

T

A

K

W

E

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

A

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

V

V

Q

K

A

A

G

G

F

F

E

E

T

T

L

L

T

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

M

M

F

Y

E

E

G

S

G

G

I

I

A

H

E

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

N

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

G

C

M

N

A

N

G

G

Y

H

P

K

R

R

M

L

T

L

A

E

E

Q

R

R

N

E

N

A

M

I

K

N

D

T

S

H

L

P

I

I

E

E

K

T

T

T

G

G

E

A

K

Q

L

I

R

R

A

S

M

M

M

F

P

S

W

W

I

I

Q

K

YGSQ 35:38 (≠ FGSQ 26:29) binding NADP(+)
R58 (≠ K49) binding NADP(+)
S61 (≠ G52) 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 (= S54) 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 (≠ DETQ 84:87) binding NADP(+)
G144 (= G135) binding NADP(+)
D201 (= D192) binding Mg(2+)
E205 (= E196) binding Mg(2+)
S262 (= S253) binding substrate

4kqxB Mutant slackia exigua kari ddv in complex with NAD and an inhibitor (see paper)
56% identity, 97% coverage: 1:330/340 of query aligns to 1:330/335 of 4kqxB

query
sites
4kqxB

M

M

S

A

L

V

N

T

V

I

Y

L

Y

Y

D

E

K

Q

D

D

C

V

D

D

I

P

N

K

L

V

I

I

K

Q

S

G

K

L

T

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

E

L

N

N

L

L

R

M

D

D

S

S

G

G

V

V

N

D

V

V

V

R

V

V

G

G

L

L

K
x
R

P

E

G

G

G

D

N

S

S

D

W

W

K

K

K

T

A

A

E

E

A

E

K

A

G

G

F

L

E

K

V

V

L

T

P

D

V

M

A

D

E

T

A

A

T
x
A

A
x
E

K

E

A
|
A

D

D

V

V

I

I

M

M

I

V

L
|
L

L
x
V

P
|
P

D
|
D

E

E

T

V

Q

Q

A

P

E

K

V
|
V

Y

Y

K

Q

N

E

E

H

I

I

E

A

P

A

N

H

L

L

K

K

S

A

G

G

D
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

G

G

R

Y

I

I

K

V

P

P

A

P

A

E

D

D

I

V

N

N

V

V

M

I

M

M

V

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

D

D

P

A

S

T

G

G

N

N

T

A

K

W

E

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

A

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

V

V

Q

K

A

A

G

G

F

F

E

E

T

T

L

L

T

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

M

M

F

Y

E

E

G

S

G

G

I

I

A

H

E

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

N

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

G

C

M

N

A

N

G

G

Y

H

P

K

R

R

M

L

T

L

A

E

E

Q

R

R

N

E

N

A

M

I

K

N

D

T

S

H

L

P

I

I

E

E

K

T

T

T

G

G

E

A

K

Q

L

I

R

R

A

S

M

M

M

F

P

S

W

W

I

I

Q

K

active site: K132 (= K132), D192 (= D192), E196 (= E196)
binding n-hydroxy-n-isopropyloxamic acid: P134 (= P134), D192 (= D192), E196 (= E196), E232 (= E232), I252 (= I252), S253 (= S253), A256 (= A256)
binding magnesium ion: G27 (= G27), Q29 (= Q29), G30 (= G30), A72 (≠ T72), E73 (≠ A73), A75 (= A75), L81 (= L81), N103 (≠ D103), D192 (= D192), E196 (= E196), N249 (≠ R249), S251 (= S251), I252 (= I252), I252 (= I252), S253 (= S253), N254 (= N254), E257 (= E257)
binding nicotinamide-adenine-dinucleotide: Y26 (≠ F26), G27 (= G27), S28 (= S28), Q29 (= Q29), R49 (≠ K49), L81 (= L81), V82 (≠ L82), P83 (= P83), D84 (= D84), V90 (= V90), H109 (= H109), P134 (= P134), S251 (= S251), I252 (= I252), S253 (= S253)

Sites not aligning to the query:

binding histidine: 333, 334, 335

8ep7C Crystal structure of the ketol-acid reductoisomerase from bacillus anthracis in complex with NADP
59% identity, 97% coverage: 3:331/340 of query aligns to 1:328/328 of 8ep7C

query
sites
8ep7C

L

M

N

K

V

T

Y

Y

D

E

K

Q

D

D

C

A

D

N

I

V

N

G

L

L

I

L

K

Q

S

G

K

K

T

T

V

V

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

E

Q

N

N

L

L

R

R

D

D

S

S

G

G

V

V

N

E

V

V

G

G

L

V

K
x
R

P

P

G

G

G

-

N

K

S
|
S

W

F

K

E

K

V

A

A

E

K

A

A

K

D

G

G

F

F

E

E

V

V

L

M

P

S

V

V

A

S

E

E

A

A

T

V

A

R

K

T

A

A

D

Q

V

V

I

V

M

Q

I

M

L
|
L

P
|
P

D
|
D

E

E

T
x
Q

Q

Q

A

A

E

H

V
|
V

Y

Y

K

K

N

A

E

E

I

V

E

E

P

E

N

N

L

L

K

R

S

E

G

G

D

Q

T

M

I

L

A

L

F

F

G

S

H
|
H

G

G

F

F

N

N

I

I

H

H

Y

F

G

G

R

Q

I

I

K

N

P

P

A

P

A

S

D

Y

I

V

N

D

V

V

M

A

M

M

V

V

A

A

P

P

K

K

A

S

P

P

G

G

H

H

T

L

V

V

R

R

S

R

E

V

F

F

V

Q

K

E

G

G

G

N

G

G

I

V

P

P

D

A

L

L

I

V

A

A

V

V

Y

H

Q

Q

D

D

P

A

S

T

G

G

N

T

T

A

K

L

E

H

L

V

A

A

L

L

S

A

Y

Y

A

A

S

K

A

G

I

V

G

G

G

C

G

T

R

R

T

A

A

G

I

V

I

I

E

E

T

T

F

F

K

Q

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

T

S

A

L

L

V

V

Q

K

A

A

G

G

F

F

E

E

T

T

L

L

T

T

E

E

A

G

G

G

Y

Y

A

R

P

P

E

E

M

I

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

M

M

F

Y

E

E

G

G

I

L

A

T

E

N

M

M

R

R

Y

H

S

S

I

I

S

S

N

D

T

T

A

A

E

E

Y

F

G

G

D

D

Y

Y

V

V

S

T

G

G

P

S

R

R

V

I

I

V

N

T

E

D

E

E

S

T

R

K

K

K

A

E

M

M

K

K

E

R

I

V

L

L

K

T

E

E

I

I

Q

Q

N

Q

G

G

K

E

F

F

A

A

K

K

D

K

F

W

I

I

L

L

E

E

G

N

M

Q

A

A

G

G

Y

R

P

P

R

T

M

Y

T

N

A

A

E

M

R

K

N

K

N

A

M

E

K

Q

D

N

S

H

L

Q

I

L

E

E

K

K

T

V

G

G

E

E

K

E

L

L

R

R

A

E

M

M

P

S

W

W

I

I

Q

H

A

A

binding nadp nicotinamide-adenine-dinucleotide phosphate: Y24 (≠ F26), G25 (= G27), S26 (= S28), Q27 (= Q29), R47 (≠ K49), S51 (= S54), L78 (= L81), L79 (= L82), P80 (= P83), D81 (= D84), Q83 (≠ T86), V87 (= V90), H106 (= H109)

4kqwA The structure of the slackia exigua kari in complex with NADP (see paper)
57% identity, 96% coverage: 4:329/340 of query aligns to 1:326/326 of 4kqwA

query
sites
4kqwA

N

T

V

I

Y

L

Y

Y

D

E

K

Q

D

D

C

V

D

D

I

P

N

K

L

V

I

I

K

Q

S

G

K

L

T

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

E

L

N

N

L

L

R

M

D

D

S

S

G

G

V

V

N

D

V

V

V

R

V

V

G

G

L

L

K
x
R

P

E

G

G

G
x
S

N

S

S
|
S

W

W

K

K

K

T

A

A

E

E

A

E

K

A

G

G

F

L

E

K

V

V

L

T

P

D

V

M

A

D

E

T

A

A

T

A

A

E

K

E

A

A

D

D

V

V

I

I

M

M

I

V

L
|
L

L
x
V

P
|
P

D
|
D

E

E

T
x
I

Q
|
Q

A

P

E

K

V

V

Y

Y

K

Q

N

E

E

H

I

I

E

A

P

A

N

H

L

L

K

K

S

A

G

G

D

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

G

G

R

Y

I

I

K

V

P

P

A

P

A

E

D

D

I

V

N

N

V

V

M

I

M

M

V

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

D

D

P

A

S

T

G

G

N

N

T

A

K

W

E

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

A

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

V

V

Q

K

A

A

G

G

F

F

E

E

T

T

L

L

T

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

M

M

F

Y

E

E

G

S

G

G

I

I

A

H

E

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

N

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

G

C

M

N

A

N

G

G

Y

H

P

K

R

R

M

L

T

L

A

E

E

Q

R

R

N

E

N

A

M

I

K

N

D

T

S

H

L

P

I

I

E

E

K

T

T

T

G

G

E

A

K

Q

L

I

R

R

A

S

M

M

M

F

P

S

W

W

I

I

active site: K129 (= K132), D189 (= D192), E193 (= E196)
binding magnesium ion: D189 (= D192), E193 (= E196)
binding nadp nicotinamide-adenine-dinucleotide phosphate: Y23 (≠ F26), G24 (= G27), S25 (= S28), Q26 (= Q29), R46 (≠ K49), S49 (≠ G52), S51 (= S54), L78 (= L81), V79 (≠ L82), P80 (= P83), D81 (= D84), I83 (≠ T86), Q84 (= Q87), H106 (= H109), P131 (= P134), I249 (= I252), S250 (= S253)

8k32C The complex structure of slkari with nadh at 2.12-angstrom resolution
57% identity, 96% coverage: 4:330/340 of query aligns to 2:333/333 of 8k32C

query
sites
8k32C

N

R

V

M

Y

Y

D

D

K

A

D

D

C

A

D

N

I

L

N

D

L

L

I

L

K

K

S

G

K

K

T

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

E

Q

N

N

L

L

R

H

D

D

S

S

G

G

V

L

N

E

V

V

G

G

L

L

-
x
R

K

K

P

P

G

E

G

D

N

D

-

F

-

T

-

A

S
x
E

W

W

K

N

K

Q

A

V

E

V

A

A

K

D

G

G

F

L

E

T

V

P

L

L

P

P

V

V

A

D

E

E

A

A

T

A

A

R

K

A

A

A

D

Q

V

I

I

I

M

Q

I

I

L
|
L

L
x
V

P
|
P

D
|
D

E

D

T

I

Q

Q

A

A

E

K

V
|
V

Y

Y

K

R

N

E

E

K

I

I

E

E

P

P

N

Y

L

L

K

N

S

E

G

G

D

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

G

G

R

Q

I

I

K

V

P

P

A

P

D

S

I

V

N

D

V

V

M

F

M

M

V

V

A

A

P

P

K

K

A

S

P

P

G

G

H

H

T

L

V

V

R

R

S

R

E

M

F

Y

V

R

K

Q

G

G

G

V

G

G

I

V

P

P

D

G

L

L

I

I

A

A

V

V

Y

H

Q

N

D

D

P

H

S

T

G

G

N

K

T

A

K

L

E

E

L

T

A

G

L

L

S

A

Y

Y

A

A

S

K

A

G

I

I

G

G

G

C

G

T

R

R

T

A

A

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

V

I

Q

K

A

A

G

G

F

F

E

D

T

T

L

L

T

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

L

K

K

L

L

I

I

V

V

D

D

L

L

M

I

F

Y

E

E

G

G

I

I

A

G

E

L

M

M

R

R

Y

Y

S

S

I

V

S

S

N

D

T

T

A

A

E

E

Y

Y

G

G

D

D

Y

L

V

T

S

V

G

G

P

P

R

R

V

I

I

I

N

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

Q

Q

N

D

G

G

K

T

F

F

A

A

K

R

D

E

F

L

I

L

L

L

E

E

G

F

M

Q

A

V

G

G

Y

R

P

P

R

V

M

F

T

S

A

A

E

L

R

R

N

R

N

K

M

G

K

Q

D

E

S

H

L

L

I

I

E

E

K

K

T

V

G

G

E

K

K

E

L

L

R

R

A

A

M

M

P

P

W

W

I

L

Q

K

binding magnesium ion: D195 (= D192), E199 (= E196), E231 (= E228), E235 (= E232)
binding 1,4-dihydronicotinamide adenine dinucleotide: Y24 (≠ F26), G25 (= G27), S26 (= S28), Q27 (= Q29), R47 (vs. gap), E57 (≠ S54), L84 (= L81), V85 (≠ L82), P86 (= P83), D87 (= D84), V93 (= V90), S111 (≠ G108), H112 (= H109)

6bulB Crystal structure of staphylococcus aureus ketol-acid reductoisomerase with hydroxyoxamate inhibitor 2
59% identity, 96% coverage: 5:330/340 of query aligns to 3:327/327 of 6bulB

query
sites
6bulB

V

V

Y

Y

D

D

K

Q

D

D

C

V

D

K

I

T

N

D

L

A

I

L

K

Q

S

G

K

K

T

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

E

Q

N

N

L

L

R

K

D

D

S

N

G

G

V

Y

N

D

V

V

V

I

G

G

L
x
I

K
x
R

P

P

G

G

G

-

N

R

S
|
S

W

F

K

D

K

K

A

A

E

K

A

E

K

D

G

G

F

F

E

D

V

V

L

F

P

P

V

V

A

A

E

E

A

A

T

V

A

K

K

Q

A

A

D

D

V

V

I

I

M

M

I

V

L
|
L

P
|
P

D
|
D

E

E

T

I

Q

Q

A

G

E

D

V

V

Y

Y

K

K

N

N

E

E

I

I

E

E

P

P

N

N

L

L

K

E

S

K

G

H

D

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

G

G

R

V

I

I

K

Q

P

P

A

P

A

A

D

D

I

V

N

D

V

V

M

F

M

L

V

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

D

D

P

A

S

S

G

G

N

Q

T

A

K

R

E

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

A

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

V

I

Q

Q

A

S

G

G

F

F

E

E

T

T

L

L

T

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

M

M

F

Y

E

E

G

G

I

M

A

E

E

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

N

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

G

N

M

K

A

N

G

G

Y

F

P

K

R

E

M

F

T

Y

A

K

E

L

R

R

N

E

M

Q

K

H

D

G

S

H

L

Q

I

I

E

E

K

K

T

V

G

G

E

R

K

E

L

L

R

R

A

E

M

M

P

P

W

F

I

I

Q

K

active site: K129 (= K132), D189 (= D192), E193 (= E196)
binding {hydroxy[(1S)-1-phenylethyl]amino}(oxo)acetic acid: P131 (= P134), D189 (= D192), E193 (= E196), E229 (= E232), I233 (= I236), I249 (= I252), S250 (= S253), A253 (= A256)
binding oxo{[(1S)-1-phenylethyl]amino}acetic acid: P131 (= P134), 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 (≠ F26), G25 (= G27), S26 (= S28), Q27 (= Q29), I46 (≠ L48), R47 (≠ K49), S51 (= S54), L78 (= L81), L79 (= L82), P80 (= P83), D81 (= D84), H106 (= H109), P131 (= P134), S248 (= S251), I249 (= I252), S250 (= S253)

6vo2A Crystal structure of staphylococcus aureus ketol-acid reductoisomerase in complex with mg, NADPH and inhibitor. (see paper)
59% identity, 96% coverage: 5:329/340 of query aligns to 3:326/326 of 6vo2A

query
sites
6vo2A

V

V

Y

Y

D

D

K

Q

D

D

C

V

D

K

I

T

N

D

L

A

I

L

K

Q

S

G

K

K

T

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

E

Q

N

N

L

L

R

K

D

D

S

N

G

G

V

Y

N

D

V

V

V

I

G

G

L
x
I

K
x
R

P

P

G

G

G

-

N

R

S
|
S

W

F

K

D

K

K

A

A

E

K

A

E

K

D

G

G

F

F

E

D

V

V

L

F

P

P

V

V

A

A

E

E

A

A

T

V

A

K

K

Q

A

A

D

D

V

V

I

I

M

M

I

V

L
|
L

P
|
P

D
|
D

E

E

T

I

Q

Q

A

G

E

D

V

V

Y

Y

K

K

N

N

E

E

I

I

E

E

P

P

N

N

L

L

K

E

S

K

G

H

D

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

G

G

R

V

I

I

K

Q

P

P

A

P

A

A

D

D

I

V

N

D

V

V

M

F

M

L

V

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

D

D

P

A

S

S

G

G

N

Q

T

A

K

R

E

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

A

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

V

I

Q

Q

A

S

G

G

F

F

E

E

T

T

L

L

T

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

M

M

F

Y

E

E

G

G

I

M

A

E

E

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

N

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

G

N

M

K

A

N

G

G

Y

F

P

K

R

E

M

F

T

Y

A

K

E

L

R

R

N

E

M

Q

K

H

D

G

S

H

L

Q

I

I

E

E

K

K

T

V

G

G

E

R

K

E

L

L

R

R

A

E

M

M

P

P

W

F

I

I

binding magnesium ion: D189 (= D192), E193 (= E196)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: Y24 (≠ F26), G25 (= G27), S26 (= S28), Q27 (= Q29), I46 (≠ L48), R47 (≠ K49), S51 (= S54), L78 (= L81), L79 (= L82), P80 (= P83), D81 (= D84), H106 (= H109), P131 (= P134), I249 (= I252), S250 (= S253)
binding 3-(methylsulfonyl)-2-oxopropanoic acid: G130 (≠ A133), P131 (= P134), 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
59% identity, 96% coverage: 5:329/340 of query aligns to 3:326/326 of 6c5nA

query
sites
6c5nA

V

V

Y

Y

D

D

K

Q

D

D

C

V

D

K

I

T

N

D

L

A

I

L

K

Q

S

G

K

K

T

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

E

Q

N

N

L

L

R

K

D

D

S

N

G

G

V

Y

N

D

V

V

V

I

G

G

L
x
I

K
x
R

P

P

G

G

G

-

N

R

S
|
S

W

F

K

D

K

K

A

A

E

K

A

E

K

D

G

G

F

F

E

D

V

V

L

F

P

P

V

V

A

A

E

E

A

A

T

V

A

K

K

Q

A

A

D

D

V

V

I

I

M

M

I

V

L
|
L

P
|
P

D
|
D

E

E

T

I

Q

Q

A

G

E

D

V

V

Y

Y

K

K

N

N

E

E

I

I

E

E

P

P

N

N

L

L

K

E

S

K

G

H

D

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

G

G

R

V

I

I

K

Q

P

P

A

P

A

A

D

D

I

V

N

D

V

V

M

F

M

L

V

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

D

D

P

A

S

S

G

G

N

Q

T

A

K

R

E

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

A

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

V

I

Q

Q

A

S

G

G

F

F

E

E

T

T

L

L

T

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

M

M

F

Y

E

E

G

G

I

M

A

E

E

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

N

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

G

N

M

K

A

N

G

G

Y

F

P

K

R

E

M

F

T

Y

A

K

E

L

R

R

N

E

M

Q

K

H

D

G

S

H

L

Q

I

I

E

E

K

K

T

V

G

G

E

R

K

E

L

L

R

R

A

E

M

M

P

P

W

F

I

I

active site: K129 (= K132), D189 (= D192), E193 (= E196)
binding (cyclopentylamino)(oxo)acetic acid: P131 (= P134), D189 (= D192), E193 (= E196), C198 (= C201), E229 (= E232), I233 (= I236), I249 (= I252), S250 (= S253), A253 (= A256)
binding [cyclopentyl(hydroxy)amino](oxo)acetic acid: P131 (= P134), 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 (≠ F26), G25 (= G27), S26 (= S28), Q27 (= Q29), I46 (≠ L48), R47 (≠ K49), S51 (= S54), L78 (= L81), L79 (= L82), P80 (= P83), D81 (= D84), H106 (= H109), P131 (= P134), S248 (= S251), I249 (= I252), S250 (= S253)

6c55A Crystal structure of staphylococcus aureus ketol-acid reductosimerrase with hydroxyoxamate inhibitor 3
59% identity, 96% coverage: 5:329/340 of query aligns to 3:326/326 of 6c55A

query
sites
6c55A

V

V

Y

Y

D

D

K

Q

D

D

C

V

D

K

I

T

N

D

L

A

I

L

K

Q

S

G

K

K

T

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

E

Q

N

N

L

L

R

K

D

D

S

N

G

G

V

Y

N

D

V

V

V

I

G

G

L
x
I

K
x
R

P

P

G

G

G

-

N

R

S
|
S

W

F

K

D

K

K

A

A

E

K

A

E

K

D

G

G

F

F

E

D

V

V

L

F

P

P

V

V

A

A

E

E

A

A

T

V

A

K

K

Q

A

A

D

D

V

V

I

I

M

M

I

V

L

L

L
|
L

P
|
P

D
|
D

E

E

T
x
I

Q

Q

A

G

E

D

V

V

Y

Y

K

K

N

N

E

E

I

I

E

E

P

P

N

N

L

L

K

E

S

K

G

H

D

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

G

G

R

V

I

I

K

Q

P

P

A

P

A

A

D

D

I

V

N

D

V

V

M

F

M

L

V

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

D

D

P

A

S

S

G

G

N

Q

T

A

K

R

E

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

A

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

V

I

Q

Q

A

S

G

G

F

F

E

E

T

T

L

L

T

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

M

M

F

Y

E

E

G

G

I

M

A

E

E

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

N

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

G

N

M

K

A

N

G

G

Y

F

P

K

R

E

M

F

T

Y

A

K

E

L

R

R

N

E

M

Q

K

H

D

G

S

H

L

Q

I

I

E

E

K

K

T

V

G

G

E

R

K

E

L

L

R

R

A

E

M

M

P

P

W

F

I

I

active site: K129 (= K132), D189 (= D192), E193 (= E196)
binding [cyclohexyl(hydroxy)amino](oxo)acetic acid: P131 (= P134), D189 (= D192), E193 (= E196), C198 (= C201)
binding (cyclohexylamino)(oxo)acetic acid: P131 (= P134), 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 (= G27), S26 (= S28), Q27 (= Q29), I46 (≠ L48), R47 (≠ K49), S51 (= S54), L79 (= L82), P80 (= P83), D81 (= D84), I83 (≠ T86), H106 (= H109), 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)
59% identity, 96% coverage: 5:329/340 of query aligns to 3:326/326 of 6aqjA

query
sites
6aqjA

V

V

Y

Y

D

D

K

Q

D

D

C

V

D

K

I

T

N

D

L

A

I

L

K

Q

S

G

K

K

T

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

E

Q

N

N

L

L

R

K

D

D

S

N

G

G

V

Y

N

D

V

V

V

I

G

G

L
x
I

K
x
R

P

P

G

G

G

-

N

R

S
|
S

W

F

K

D

K

K

A

A

E

K

A

E

K

D

G

G

F

F

E

D

V

V

L

F

P

P

V

V

A

A

E

E

A

A

T

V

A

K

K

Q

A

A

D

D

V

V

I

I

M

M

I

V

L
|
L

P
|
P

D
|
D

E

E

T

I

Q

Q

A

G

E

D

V

V

Y

Y

K

K

N

N

E

E

I

I

E

E

P

P

N

N

L

L

K

E

S

K

G

H

D

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

G

G

R

V

I

I

K

Q

P

P

A

P

A

A

D

D

I

V

N

D

V

V

M

F

M

L

V

V

A

A

P

P

K
|
K

A

G

P
|
P

G

G

H

H

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L

V

V

R

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F

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V

K

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G

G

G

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G

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L

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Q

Q

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D

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G

N

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L

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A

A

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G

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I

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K

K

D

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E

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D
|
D

L

L

F

F

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G

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|
E

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L

C

C

G

G

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V

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|
I

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|
S

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|
A

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D

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Y

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P

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V

V

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N

T

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S

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R

K

K

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M

M

K

K

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V

L

L

K

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I

I

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Q

N

N

G

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K

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F

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F

I

I

L

E

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N

M

K

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N

G

G

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P

K

R

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M

F

T

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A

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R

R

N

E

M

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K

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D

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S

H

L

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I

I

E

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K

K

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G

G

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K

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L

L

R

R

A

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M

P

P

W

F

I

I

active site: K129 (= K132), D189 (= D192), E193 (= E196)
binding oxo(propan-2-ylamino)acetic acid: P131 (= P134), D189 (= D192), E193 (= E196), E229 (= E232), I233 (= I236), I249 (= I252), S250 (= S253), A253 (= A256)
binding n-hydroxy-n-isopropyloxamic acid: P131 (= P134), 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 (≠ F26), G25 (= G27), S26 (= S28), Q27 (= Q29), I46 (≠ L48), R47 (≠ K49), S51 (= S54), L78 (= L81), L79 (= L82), P80 (= P83), D81 (= D84), H106 (= H109), P131 (= P134), I249 (= I252), S250 (= S253)

Query Sequence

>WP_013553345.1 NCBI__GCF_000186245.1:WP_013553345.1
MSLNVYYDKDCDINLIKSKTVAMIGFGSQGHAHAENLRDSGVNVVVGLKPGGNSWKKAEA
KGFEVLPVAEATAKADVIMILLPDETQAEVYKNEIEPNLKSGDTIAFGHGFNIHYGRIKP
AADINVMMVAPKAPGHTVRSEFVKGGGIPDLIAVYQDPSGNTKELALSYASAIGGGRTAI
IETTFKDETETDLFGEQAVLCGGVTSLVQAGFETLTEAGYAPEMAYFECLHELKLIVDLM
FEGGIAEMRYSISNTAEYGDYVSGPRVINEESRKAMKEILKEIQNGKFAKDFILEGMAGY
PRMTAERNNMKDSLIEKTGEKLRAMMPWIQANKIVDQETN

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