SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_011913426.1 NCBI__GCF_000013785.1:WP_011913426.1 to proteins with known functional sites using BLASTp with E ≤ 0.001.

Or try Sites on a Tree, PaperBLAST, Conserved Domains, or compare to all protein structures

Found 20 (the maximum) hits to proteins with known functional sites (download)

Q02NB5 Isocitrate dehydrogenase [NADP]; IDH; IDP; NADP(+)-specific ICDH; Oxalosuccinate decarboxylase; EC 1.1.1.42 from Pseudomonas aeruginosa (strain UCBPP-PA14) (see 2 papers)
93% identity, 100% coverage: 1:418/418 of query aligns to 1:418/418 of Q02NB5

query
sites
Q02NB5

M

M

G

G

Y

Y

Q

Q

K

K

I

I

Q

Q

V

V

P

P

A

A

S

T

G

G

D

D

K

K

I

I

T

T

V

V

N

N

A

A

D

D

N

M

T

S

L

L

N

S

V

V

P

P

D

K

N

N

P

P

I

I

P

P

Y

F

I

I

E

E

G

G

D

D

G

G

I

I

G

G

V

V

D

D

I

I

S

S

P

P

V

V

M

M

I

I

K

K

V

V

D

D

A

A

V

V

Q

E

K

K

A

A

Y

Y

G

K

G

G

K

E

R

R

K

K

I

I

A

A

W

W

M

M

E

E

I

V

Y

Y

A

A

G

G

E

E

K

K

A

A

T

T

Q

Q

V

V

Y

Y

D

D

Q

Q

D

D

T

T

W

W

L

L

P

P

K

Q

E

E

T

T

L

L

E

D

A

A

V

V

R

R

D

D

Y

Y

V

V

S

S

I

I

K

K

G

G

P

P

L

L

T

T

P

P

V

V

G

G

I

I

R

R

S
|
S

L

L

N

N

V

V

A

A

L

L

R

R

Q

Q

E

Q

L

L

D

D

L

L

Y

Y

V

V

C

C

Q

Q

R

R

P

P

V

V

R

R

W

W

F

F

T

E

G

G

V

V

P

P

S

S

P

P

V

V

K

K

N

K

P

P

G

G

D

D

V

V

D

D

M

M

V

V

I

I

F

F

R

R

E

E

N

N

S

S

E

E

D

D

I

I

Y

Y

A

A

G

G

V

V

E

E

W

W

K

K

A

A

G

G

S

S

P

P

E

E

A

A

E

E

K

K

V

V

I

I

K

K

F

F

L

L

T

T

E

E

M

M

G

G

V

V

K

K

I

I

R

R

F

F

T
|
T

E

E

N

N

C

C

G

G

I

I

G

G

I

I

K

K

P

P

V

V

S

S

L

Q

E

E

G

G

T

T

K

K

R

R

L

L

V

V

R

R

K

K

A

A

L

L

Q

Q

Y

Y

A

A

V

V

D

D

N

N

D

D

R

R

D

S

S

S

V

V

T

T

F

L

V

V

H

H

K

K

G

G

N

N

I

I

M

M

K

K

F

F

T

T

E

E

G

G

A

A

F

F

K

K

E

D

W

W

G

G

Y

Y

E

E

V

V

A

A

R

R

D

D

E

E

F

F

G

G

A

A

E

E

L

L

D

D

G

G

P

P

W

W

M

M

Q

Q

F

F

K

K

N

N

P

P

N

K

T

T

G

G

K

K

N

N

I

V

V

V

K

K

D

D

A

V

I

I

A

A

D

D

A

A

M

M

L

L

Q

Q

I

I

L

L

R

R

P

P

A

A

E

E

Y

Y

D

D

V

V

I

I

A

A

T

T

L

L

N

N

L

L

N

N

G

G

D

D

Y

Y

L

L

S

S

D

D

A

A

L

L

A

A

E

E

V

V

G

G

I

I

G

G

I

I

A

A

P

P

G

G

A

A

N

N

L

L

S

S

D

D

T

S

V

V

A

A

M

M

F

F

E

E

A

A

T

T

H

H

G

G

T

T

A

A

P

P

K

K

Y

Y

A

A

G

G

Q

Q

D

D

K

K

V

V

N

N

P

P

G

G

S

S

L

L

I

I

L

L

S

S

A

A

E

E

M

M

L

L

R

R

H

H

M

M

G

G

W

W

V

T

E

E

A

A

D

D

L

L

I

I

K

K

G

G

T

T

E

N

G

G

A

A

I

I

A

A

K

K

T

T

V

V

T

T

Y

Y

D

D

F

F

E

E

R

R

L

L

M

M

E

D

G

G

A

A

Q

T

L

L

M

L

S

S

C

C

S

S

Q

E

F

F

G

G

D

D

A

A

M

M

I

I

S

A

H

K

M

M

S115 (= S115) modified: Phosphoserine
T193 (= T193) modified: Phosphothreonine

6c0eA Crystal structure of isocitrate dehydrogenase from legionella pneumophila with bound NADPH with an alpha-ketoglutarate adduct
77% identity, 100% coverage: 1:418/418 of query aligns to 2:419/419 of 6c0eA

query
sites
6c0eA

M

M

G

T

Y

Y

Q

D

K

K

I

I

Q

K

V

V

P

P

A

A

S

Q

G

G

D

E

K

A

I

I

T

T

V

V

N

A

A

A

D

D

N

H

T
x
S

L
|
L

N
x
H

V

V

P

P

D

D

N

N

P

P

I

I

P

P

Y

F

I

I

E

E

G

G

D

D

G

G

I

I

G

G

V

V

D

D

I

V

S

T

P

P

V

P

M

M

I

I

K

R

V

V

D

D

A

A

V

V

Q

Q

K

K

A

A

Y

Y

G

G

G

N

K

K

R

R

K

K

I

I

A

S

W

W

M

M

E

E

I

V

Y

Y

A

A

G

G

E

E

K

K

A

A

T

T

Q

K

V

V

Y

Y

D

G

Q

G

D

D

T

Q

W

W

L

L

P

P

K

K

E

E

T

T

L

L

E

D

A

A

V

M

R

K

D

K

Y

Y

V

V

S

S

I

I

K

K

G

G

P
|
P

L
|
L

T

T

T
|
T

P

P

V

V

G

G

I

I

R

R

S
|
S

L

L

N
|
N

V

V

A

A

L

I

R
|
R

Q

Q

E

D

L

M

D

D

L

L

Y

Y

V

V

C

C

Q

L

R
|
R

P

P

V

I

R

R

W

Y

F

F

T

N

G

G

V

V

P

P

S

S

P

P

V

V

K

R

N

E

P

P

G

W

D

K

V

T

D

D

M

M

V

V

I

I

F

F

R
|
R

E

E

N

N

S

S

E

E

D

D

I

I

Y
|
Y

A

A

G

G

V

I

E

E

W

W

K

Q

A

A

G

D

S

T

P

P

E

E

A

A

E

K

K

K

V

V

I

I

K

Q

F

F

L

L

T

T

E

K

E

E

M

M

G

G

V

V

K

K

I

I

R

R

F

F

T

P

E

E

N

H

C

C

G

G

I

I

G

G

I

V

K

K

P

P

V

V

S

S

L

R

E

E

G

G

T

T

K

T

R

R

L

L

V

V

R

K

K

A

A

A

L

I

Q

Q

Y

Y

A

A

V

I

D

D

N

N

D

D

R

R

D

S

S

T

V

V

T

T

F

L

V

V

H

H

K
|
K

G

G

N
|
N

I

I

M

M

K

K

F

F

T

T

E

E

G

G

A

A

F

F

K

K

E

D

W

W

G

G

Y

Y

E

Q

V

V

A

A

R

R

D

D

E

S

F

F

G

G

A

A

E

K

L

E

L

Y

D

Q

G

G

P

P

W

W

M

M

Q

E

F

F

K

K

N

N

P

P

N

K

T

T

G

G

K

K

N

Q

I

I

V

I

K

N

D

D

A

V

I
|
I

A

A

D
|
D

A

A

M

F

L

L

Q

Q

Q
|
Q

I

I

L

L

R
|
R

P

P

A

E

E

D

Y

Y

D

S

V

V

I

I

A

A

T

T

L

L

N

N

L

L

N

N

G

G

D
|
D

Y

Y

L

I

S

S

D

D

A

A

L

L

A

A

E

Q

V

V

G

G

I
|
I

G

G

I

I

A

A

P

P

G

G

A

A

N

N

L

I

S

S

D

D

T

Q

V

M

A

A

M

V

F

F

E
|
E

A

A

T

T

H
|
H

G
|
G

T
|
T

A
|
A

P

P

K
|
K

Y
|
Y

A

A

G

G

Q

Q

D

N

K

K

V
|
V

N
|
N

P

P

G

G

S

S

L

I

I

I

L

L

S

S

A

A

E

E

M

M

L

L

R

R

H

H

M

M

G

G

W

W

V

Y

E

E

A

A

D

D

L

L

I

I

K

R

G

G

T

M

E

E

G

G

A

A

I

I

A

E

A

A

K

K

T

T

V

V

T

T

Y
|
Y

D
|
D

F

F

E

E

R

R

L

G

M

M

E

Q

G

G

A

A

Q

T

L

L

M

V

S

S

C

S

S

S

Q

G

F

F

G

A

D

D

A

A

M

M

I

I

S

K

H

H

M

M

active site: Y163 (= Y162), K233 (= K232), D286 (= D285), D310 (= D309)
binding (3~{S})-3-[(4~{S})-3-aminocarbonyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-4~{H}-pyridin-4-yl]-2-oxidanylidene-pentanedioic acid: P105 (= P104), L106 (= L105), T108 (= T107), S116 (= S115), N118 (= N117), R122 (= R121), R132 (= R131), R156 (= R155), N235 (= N234), I284 (= I283), Q291 (= Q290), R295 (= R294), D310 (= D309), I323 (= I322), E339 (= E338), H342 (= H341), G343 (= G342), T344 (= T343), A345 (= A344), K347 (= K346), Y348 (= Y347), V354 (= V353), N355 (= N354), Y394 (= Y393), D395 (= D394)
binding glycine: S23 (≠ T22), L24 (= L23), H25 (≠ N24)

1bl5A Isocitrate dehydrogenase from e. Coli single turnover laue structure of rate-limited product complex, 10 msec time resolution (see paper)
78% identity, 99% coverage: 4:418/418 of query aligns to 1:414/414 of 1bl5A

query
sites
1bl5A

Q

S

K

K

I

V

Q

V

V

V

P

P

A

A

S

Q

G

G

D

K

K

K

I

I

T

T

V

L

N

Q

A

-

D

N

N

G

T

K

L

L

N

N

V

V

P

P

D

E

N

N

P

P

I

I

P

P

Y

Y

I

I

E

E

G

G

D

D

G

G

I

I

G

G

V

V

D

D

I

V

S

T

P

P

V

A

M

M

I

L

K

K

V

V

D

D

A

A

V

V

Q

E

K

K

A

A

Y

Y

G

K

G

G

K

E

R

R

K

K

I

I

A

S

W

W

M

M

E

E

I

I

Y

Y

A

T

G

G

E

E

K

K

A

S

T

T

Q

Q

V

V

Y

Y

D

G

Q

Q

D

D

T

V

W

W

L

L

P

P

K

A

E

E

T

T

L

L

E

D

A

L

V

I

R

R

D

E

Y

Y

V

R

V

V

S

A

I

I

K

K

G

G

P

P

L

L

T

T

P

P

V

V

G

G

I

I

R

R

S
|
S

L

L

N
|
N

V

V

A

A

L

L

R
|
R

Q

Q

E

E

L

L

D

D

L

L

Y

Y

V

I

C

C

Q

L

R
|
R

P

P

V

V

R

R

W

Y

F

Y

T

Q

G

G

V

T

P

P

S

S

P

P

V

V

K

K

N

H

P

P

G

E

D

L

V

T

D

D

M

M

V

V

I

I

F

F

R

R

E

E

N

N

S

S

E

E

D

D

I

I

Y
|
Y

A

A

G

G

V

I

E

E

W

W

K

K

A

A

G

D

S

S

P

A

E

D

A

A

E

E

K

K

V

V

I

I

K

K

F

F

L

L

T

R

E

E

M

M

G

G

V

V

K

K

I

I

R

R

F

F

T

P

E

E

N

H

C

C

G

G

I

I

G

G

I

I

K

K

P

P

V

C

S

S

L

E

E

E

G

G

T

T

K

K

R

R

L

L

V

V

R

R

K

A

A

A

L

I

Q

E

Y

Y

A

A

V

I

D

A

N

N

D

D

R

R

D

D

S

S

V

V

T

T

F

L

V

V

H

H

K
|
K

G

G

N

N

I

I

M

M

K

K

F

F

T

T

E

E

G

G

A

A

F

F

K

K

E

D

W

W

G

G

Y

Y

E

Q

V

L

A

A

R

R

D

E

E

E

F

F

G

G

A

G

E

E

L

L

L

I

D

D

G

G

P

P

W

W

M

L

Q

K

F

V

K

K

N

N

P

P

N

N

T

T

G

G

K

K

N

E

I

I

V

V

V

I

K

K

D

D

A

V

I

I

A

A

D
|
D

A

A

M

F

L

L

Q

Q

I

I

L

L

R

R

P

P

A

A

E

E

Y

Y

D

D

V

V

I

I

A

A

T

C

L

M

N

N

L

L

N

N

G

G

D
|
D

Y

Y

L

I

S

S

D
|
D

A

A

L

L

A

A

E

Q

V

V

G

G

I

I

G

G

I

I

A

A

P

P

G

G

A

A

N

N

L

I

S

G

D

D

T

E

V

C

A

A

M

L

F

F

E

E

A

A

T

T

H
|
H

G
|
G

T

T

A
|
A

P

P

K

K

Y
|
Y

A

A

G

G

Q

Q

D

D

K

K

V

V

N
|
N

P

P

G

G

S

S

L

I

I

I

L

L

S

S

A

A

E

E

M

M

L

L

R

R

H

H

M

M

G

G

W

W

V

T

E

E

A

A

D

D

L

L

I

I

I

V

K

K

G

G

T

M

E

E

G

G

A

A

I

I

A

N

A

A

K

K

T

T

V

V

T

T

Y
|
Y

D

D

F

F

E

E

R

R

L

L

M

M

E

D

G

G

A

A

Q

K

L

L

M

L

S

K

C

C

S

S

Q

E

F

F

G

G

D

D

A

A

M

I

I

I

S

E

H

N

M

M

active site: Y158 (= Y162), K228 (= K232), D281 (= D285), D305 (= D309), D309 (= D313)
binding 2-oxoglutaric acid: S111 (= S115), N113 (= N117), R117 (= R121), R127 (= R131)
binding nadp nicotinamide-adenine-dinucleotide phosphate: H337 (= H341), G338 (= G342), A340 (= A344), Y343 (= Y347), N350 (= N354), Y389 (= Y393)

1ai3A Orbital steering in the catalytic power of enzymes: small structural changes with large catalytic consequences (see paper)
78% identity, 99% coverage: 4:418/418 of query aligns to 1:414/414 of 1ai3A

query
sites
1ai3A

Q

S

K

K

I

V

Q

V

V

V

P

P

A

A

S

Q

G

G

D

K

K

K

I

I

T

T

V

L

N

Q

A

-

D

N

N

G

T

K

L

L

N

N

V

V

P

P

D

E

N

N

P

P

I

I

P

P

Y

Y

I

I

E

E

G

G

D

D

G

G

I
|
I

G

G

V

V

D

D

I

V

S

T

P

P

V

A

M

M

I

L

K

K

V

V

D

D

A

A

V

V

Q

E

K

K

A

A

Y

Y

G

K

G

G

K

E

R

R

K

K

I

I

A

S

W

W

M

M

E

E

I

I

Y

Y

A

T

G

G

E

E

K

K

A

S

T

T

Q

Q

V

V

Y

Y

D

G

Q

Q

D

D

T

V

W

W

L

L

P

P

K

A

E

E

T

T

L

L

E

D

A

L

V

I

R

R

D

E

Y

Y

V

R

V

V

S

A

I

I

K

K

G
|
G

P
|
P

L
|
L

T
|
T

T

T

P

P

V

V

G

G

I

I

R

R

S

S

L

L

N

N

V

V

A

A

L

L

R

R

Q

Q

E

E

L

L

D

D

L

L

Y

Y

V

I

C

C

Q

L

R

R

P

P

V

V

R

R

W

Y

F

Y

T

Q

G

G

V

T

P

P

S

S

P

P

V

V

K

K

N

H

P

P

G

E

D

L

V

T

D

D

M

M

V

V

I

I

F

F

R

R

E

E

N

N

S

S

E

E

D

D

I

I

Y
|
Y

A

A

G

G

V

I

E

E

W

W

K

K

A

A

G

D

S

S

P

A

E

D

A

A

E

E

K

K

V

V

I

I

K

K

F

F

L

L

T

R

E

E

M

M

G

G

V

V

K

K

I

I

R

R

F

F

T

P

E

E

N

H

C

C

G

G

I

I

G

G

I

I

K

K

P

P

V

C

S

S

L

E

E

E

G

G

T

T

K

K

R

R

L

L

V

V

R

R

K

A

A

A

L

I

Q

E

Y

Y

A

A

V

I

D

A

N

N

D

D

R

R

D

D

S

S

V

V

T

T

F

L

V

V

H

H

K
|
K

G

G

N

N

I

I

M

M

K

K

F

F

T

T

E

E

G

G

A

A

F

F

K

K

E

D

W

W

G

G

Y

Y

E

Q

V

L

A

A

R

R

D

E

E

E

F

F

G

G

A

G

E

E

L

L

L

I

D

D

G

G

P

P

W

W

M

L

Q

K

F

V

K

K

N

N

P

P

N

N

T

T

G

G

K

K

N

E

I

I

V

V

V

I

K

K

D

D

A

V

I

I

A

A

D
|
D

A

A

M

F

L

L

Q

Q

I

I

L

L

R

R

P

P

A

A

E

E

Y

Y

D

D

V

V

I

I

A

A

T

C

L

M

N

N

L

L

N

N

G

G

D
|
D

Y

Y

L

I

S

S

D
|
D

A

A

L

L

A

A

E

Q

V

V

G

G

I

I

G

G

I

I

A

A

P

P

G

G

A

A

N

N

L

I

S

G

D

D

T

E

V

C

A

A

M

L

F

F

E

E

A
|
A

T
|
T

H
|
H

G
|
G

T
|
T

A

A

P
|
P

K

K

Y

Y

A

A

G

G

Q

Q

D

D

K

K

V
|
V

N
|
N

P

P

G

G

S

S

L

I

I

I

L

L

S

S

A

A

E

E

M

M

L

L

R

R

H

H

M

M

G

G

W

W

V

T

E

E

A

A

D

D

L

L

I

I

I

V

K

K

G

G

T

M

E

E

G

G

A

A

I

I

A

N

A

A

K

K

T

T

V

V

T

T

Y
|
Y

D
|
D

F

F

E

E

R
|
R

L

L

M

M

E

D

G

G

A

A

Q

K

L

L

M

L

S

K

C

C

S

S

Q

E

F

F

G

G

D

D

A

A

M

I

I

I

S

E

H

N

M

M

active site: Y158 (= Y162), K228 (= K232), D281 (= D285), D305 (= D309), D309 (= D313)
binding nicotinamide-(6-deamino-6-hydroxy-adenine)-dinucleotide phosphate: I35 (= I39), G99 (= G103), P100 (= P104), L101 (= L105), T102 (= T106), A335 (= A339), T336 (= T340), H337 (= H341), G338 (= G342), T339 (= T343), P341 (= P345), V349 (= V353), N350 (= N354), Y389 (= Y393), D390 (= D394), R393 (= R397)

1ai2A Isocitrate dehydrogenase complexed with isocitrate, NADP+, and calcium (flash-cooled) (see paper)
78% identity, 99% coverage: 4:418/418 of query aligns to 1:414/414 of 1ai2A

query
sites
1ai2A

Q

S

K

K

I

V

Q

V

V

V

P

P

A

A

S

Q

G

G

D

K

K

K

I

I

T

T

V

L

N

Q

A

-

D

N

N

G

T

K

L

L

N

N

V

V

P

P

D

E

N

N

P

P

I

I

P

P

Y

Y

I

I

E

E

G

G

D

D

G

G

I
|
I

G

G

V

V

D

D

I

V

S

T

P

P

V

A

M

M

I

L

K

K

V

V

D

D

A

A

V

V

Q

E

K

K

A

A

Y

Y

G

K

G

G

K

E

R

R

K

K

I

I

A

S

W

W

M

M

E

E

I

I

Y

Y

A

T

G

G

E

E

K

K

A

S

T

T

Q

Q

V

V

Y

Y

D

G

Q

Q

D

D

T

V

W

W

L

L

P

P

K

A

E

E

T

T

L

L

E

D

A

L

V

I

R

R

D

E

Y

Y

V

R

V

V

S

A

I

I

K

K

G

G

P

P

L
|
L

T
|
T

T

T

P

P

V

V

G

G

I

I

R

R

S
|
S

L

L

N
|
N

V

V

A

A

L

L

R
|
R

Q

Q

E

E

L

L

D

D

L

L

Y

Y

V

I

C

C

Q

L

R
|
R

P

P

V

V

R

R

W

Y

F

Y

T

Q

G

G

V

T

P

P

S

S

P

P

V

V

K

K

N

H

P

P

G

E

D

L

V

T

D

D

M

M

V

V

I

I

F

F

R

R

E

E

N

N

S

S

E

E

D

D

I

I

Y
|
Y

A

A

G

G

V

I

E

E

W

W

K

K

A

A

G

D

S

S

P

A

E

D

A

A

E

E

K

K

V

V

I

I

K

K

F

F

L

L

T

R

E

E

M

M

G

G

V

V

K

K

I

I

R

R

F

F

T

P

E

E

N

H

C

C

G

G

I

I

G

G

I

I

K

K

P

P

V

C

S

S

L

E

E

E

G

G

T

T

K

K

R

R

L

L

V

V

R

R

K

A

A

A

L

I

Q

E

Y

Y

A

A

V

I

D

A

N

N

D

D

R

R

D

D

S

S

V

V

T

T

F

L

V

V

H

H

K
|
K

G

G

N

N

I

I

M

M

K

K

F

F

T

T

E

E

G

G

A

A

F

F

K

K

E

D

W

W

G

G

Y

Y

E

Q

V

L

A

A

R

R

D

E

E

E

F

F

G

G

A

G

E

E

L

L

L

I

D

D

G

G

P

P

W

W

M

L

Q

K

F

V

K

K

N

N

P

P

N

N

T

T

G

G

K

K

N

E

I

I

V

V

V

I

K

K

D

D

A

V

I

I

A

A

D
|
D

A

A

M

F

L

L

Q

Q

I

I

L

L

R

R

P

P

A

A

E

E

Y

Y

D

D

V

V

I

I

A

A

T

C

L

M

N

N

L

L

N

N

G

G

D
|
D

Y

Y

L

I

S

S

D
|
D

A

A

L

L

A

A

E

Q

V

V

G

G

I

I

G

G

I

I

A

A

P

P

G

G

A

A

N

N

L

I

S

G

D

D

T

E

V

C

A

A

M

L

F

F

E

E

A

A

T
|
T

H
|
H

G
|
G

T
|
T

A
|
A

P
|
P

K

K

Y
|
Y

A

A

G

G

Q

Q

D

D

K

K

V
|
V

N
|
N

P

P

G

G

S

S

L

I

I

I

L

L

S

S

A

A

E

E

M

M

L

L

R

R

H

H

M

M

G

G

W

W

V

T

E

E

A

A

D

D

L

L

I

I

I

V

K

K

G

G

T

M

E

E

G

G

A

A

I

I

A

N

A

A

K

K

T

T

V

V

T

T

Y
|
Y

D
|
D

F

F

E

E

R
|
R

L

L

M

M

E

D

G

G

A

A

Q

K

L

L

M

L

S

K

C

C

S

S

Q

E

F

F

G

G

D

D

A

A

M

I

I

I

S

E

H

N

M

M

active site: Y158 (= Y162), K228 (= K232), D281 (= D285), D305 (= D309), D309 (= D313)
binding isocitrate calcium complex: S111 (= S115), N113 (= N117), R117 (= R121), R127 (= R131), Y158 (= Y162), D305 (= D309), D309 (= D313)
binding nadp nicotinamide-adenine-dinucleotide phosphate: I35 (= I39), L101 (= L105), T102 (= T106), T336 (= T340), H337 (= H341), G338 (= G342), T339 (= T343), A340 (= A344), P341 (= P345), Y343 (= Y347), V349 (= V353), N350 (= N354), Y389 (= Y393), D390 (= D394), R393 (= R397)

4ajaA 3d structure of e. Coli isocitrate dehydrogenase in complex with isocitrate, calcium(ii) and thionadp (see paper)
78% identity, 99% coverage: 4:418/418 of query aligns to 2:415/415 of 4ajaA

query
sites
4ajaA

Q

S

K

K

I

V

Q

V

V

V

P

P

A

A

S

Q

G

G

D

K

K

K

I

I

T

T

V

L

N

Q

A

-

D

N

N

G

T

K

L

L

N

N

V

V

P

P

D

E

N

N

P

P

I

I

P

P

Y

Y

I

I

E

E

G

G

D

D

G

G

I

I

G

G

V

V

D

D

I

V

S

T

P

P

V

A

M

M

I

L

K

K

V

V

D

D

A

A

V

V

Q

E

K

K

A

A

Y

Y

G

K

G

G

K

E

R

R

K

K

I

I

A

S

W

W

M

M

E

E

I

I

Y

Y

A

T

G

G

E

E

K

K

A

S

T

T

Q

Q

V

V

Y

Y

D

G

Q

Q

D

D

T

V

W

W

L

L

P

P

K

A

E

E

T

T

L

L

E

D

A

L

V

I

R

R

D

E

Y

Y

V

R

V

V

S

A

I

I

K

K

G

G

P

P

L

L

T
|
T

P

P

V

V

G

G

I

I

R

R

S

S

L

L

N

N

V

V

A

A

L

L

R

R

Q

Q

E

E

L

L

D

D

L

L

Y

Y

V

I

C

C

Q

L

R

R

P

P

V

V

R

R

W

Y

F

Y

T

Q

G

G

V

T

P

P

S

S

P

P

V

V

K

K

N

H

P

P

G

E

D

L

V

T

D

D

M

M

V

V

I

I

F

F

R

R

E

E

N

N

S

S

E

E

D

D

I

I

Y
|
Y

A

A

G

G

V

I

E

E

W

W

K

K

A

A

G

D

S

S

P

A

E

D

A

A

E

E

K

K

V

V

I

I

K

K

F

F

L

L

T

R

E

E

M

M

G

G

V

V

K

K

I

I

R

R

F

F

T

P

E

E

N

H

C

C

G

G

I

I

G

G

I

I

K

K

P

P

V

C

S

S

L

E

E

E

G

G

T

T

K

K

R

R

L

L

V

V

R

R

K

A

A

A

L

I

Q

E

Y

Y

A

A

V

I

D

A

N

N

D

D

R

R

D

D

S

S

V

V

T

T

F

L

V

V

H

H

K
|
K

G

G

N

N

I

I

M

M

K

K

F

F

T

T

E

E

G

G

A

A

F

F

K

K

E

D

W

W

G

G

Y

Y

E

Q

V

L

A

A

R

R

D

E

E

E

F

F

G

G

A

G

E

E

L

L

L

I

D

D

G

G

P

P

W

W

M

L

Q

K

F

V

K

K

N

N

P

P

N

N

T

T

G

G

K

K

N

E

I

I

V

V

V

I

K

K

D

D

A

V

I

I

A

A

D
|
D

A

A

M

F

L

L

Q

Q

I

I

L

L

R

R

P

P

A

A

E

E

Y

Y

D

D

V

V

I

I

A

A

T

C

L

M

N

N

L

L

N

N

G

G

D
|
D

Y

Y

L

I

S

S

D
|
D

A

A

L

L

A

A

E

Q

V

V

G

G

I

I

G

G

I

I

A

A

P

P

G

G

A

A

N

N

L

I

S

G

D

D

T

E

V

C

A

A

M

L

F

F

E

E

A

A

T

T

H
|
H

G
|
G

T
|
T

A
|
A

P

P

K

K

Y
|
Y

A

A

G

G

Q

Q

D

D

K

K

V

V

N
|
N

P

P

G

G

S

S

L

I

I

I

L

L

S

S

A

A

E

E

M

M

L

L

R

R

H

H

M

M

G

G

W

W

V

T

E

E

A

A

D

D

L

L

I

I

I

V

K

K

G

G

T

M

E

E

G

G

A

A

I

I

A

N

A

A

K

K

T

T

V

V

T

T

Y
|
Y

D
|
D

F

F

E

E

R
|
R

L

L

M

M

E

D

G

G

A

A

Q

K

L

L

M

L

S

K

C

C

S

S

Q

E

F

F

G

G

D

D

A

A

M

I

I

I

S

E

H

N

M

M

active site: Y159 (= Y162), K229 (= K232), D282 (= D285), D306 (= D309), D310 (= D313)
binding calcium ion: D306 (= D309), D310 (= D313)
binding 7-thionicotinamide-adenine-dinucleotide phosphate: T103 (= T106), T104 (= T107), H338 (= H341), G339 (= G342), T340 (= T343), A341 (= A344), Y344 (= Y347), N351 (= N354), Y390 (= Y393), D391 (= D394), R394 (= R397)

4aj3A 3d structure of e. Coli isocitrate dehydrogenase in complex with isocitrate, calcium(ii) and NADP - the pseudo-michaelis complex (see paper)
78% identity, 99% coverage: 4:418/418 of query aligns to 3:416/416 of 4aj3A

query
sites
4aj3A

Q

S

K

K

I

V

Q

V

V

V

P

P

A

A

S

Q

G

G

D

K

K

K

I

I

T

T

V

L

N

Q

A

-

D

N

N

G

T

K

L

L

N

N

V

V

P

P

D

E

N

N

P

P

I

I

P

P

Y

Y

I

I

E

E

G

G

D

D

G

G

I

I

G

G

V

V

D

D

I

V

S

T

P

P

V

A

M

M

I

L

K

K

V

V

D

D

A

A

V

V

Q

E

K

K

A

A

Y

Y

G

K

G

G

K

E

R

R

K

K

I

I

A

S

W

W

M

M

E

E

I

I

Y

Y

A

T

G

G

E

E

K

K

A

S

T

T

Q

Q

V

V

Y

Y

D

G

Q

Q

D

D

T

V

W

W

L

L

P

P

K

A

E

E

T

T

L

L

E

D

A

L

V

I

R

R

D

E

Y

Y

V

R

V

V

S

A

I

I

K

K

G

G

P
|
P

L
|
L

T

T

T
|
T

P

P

V

V

G

G

I

I

R

R

S

S

L

L

N
|
N

V

V

A

A

L

L

R

R

Q

Q

E

E

L

L

D

D

L

L

Y

Y

V

I

C

C

Q

L

R

R

P

P

V

V

R

R

W

Y

F

Y

T

Q

G

G

V

T

P

P

S

S

P

P

V

V

K

K

N

H

P

P

G

E

D

L

V

T

D

D

M

M

V

V

I

I

F

F

R

R

E

E

N

N

S

S

E

E

D

D

I

I

Y
|
Y

A

A

G

G

V

I

E

E

W

W

K

K

A

A

G

D

S

S

P

A

E

D

A

A

E

E

K

K

V

V

I

I

K

K

F

F

L

L

T

R

E

E

M

M

G

G

V

V

K

K

I

I

R

R

F

F

T

P

E

E

N

H

C

C

G

G

I

I

G

G

I

I

K

K

P

P

V

C

S

S

L

E

E

E

G

G

T

T

K

K

R

R

L

L

V

V

R

R

K

A

A

A

L

I

Q

E

Y

Y

A

A

V

I

D

A

N

N

D

D

R

R

D

D

S

S

V

V

T

T

F

L

V

V

H

H

K
|
K

G

G

N

N

I

I

M

M

K

K

F

F

T

T

E

E

G

G

A

A

F

F

K

K

E

D

W

W

G

G

Y

Y

E

Q

V

L

A

A

R

R

D

E

E

E

F

F

G

G

A

G

E

E

L

L

L

I

D

D

G

G

P

P

W

W

M

L

Q

K

F

V

K

K

N

N

P

P

N

N

T

T

G

G

K

K

N

E

I

I

V

V

V

I

K

K

D

D

A

V

I

I

A

A

D
|
D

A

A

M

F

L

L

Q

Q

I

I

L

L

R

R

P

P

A

A

E

E

Y

Y

D

D

V

V

I

I

A

A

T

C

L

M

N

N

L

L

N

N

G

G

D
|
D

Y

Y

L

I

S

S

D
|
D

A

A

L

L

A

A

E

Q

V

V

G

G

I
|
I

G

G

I

I

A

A

P

P

G

G

A

A

N

N

L

I

S

G

D

D

T

E

V

C

A

A

M

L

F

F

E
|
E

A

A

T

T

H
|
H

G
|
G

T
|
T

A
|
A

P

P

K

K

Y
|
Y

A

A

G

G

Q

Q

D

D

K

K

V
|
V

N
|
N

P

P

G

G

S

S

L

I

I

I

L

L

S

S

A

A

E

E

M

M

L

L

R

R

H

H

M

M

G

G

W

W

V

T

E

E

A

A

D

D

L

L

I

I

I

V

K

K

G

G

T

M

E

E

G

G

A

A

I

I

A

N

A

A

K

K

T

T

V

V

T

T

Y
|
Y

D
|
D

F

F

E

E

R

R

L

L

M

M

E

D

G

G

A

A

Q

K

L

L

M

L

S

K

C

C

S

S

Q

E

F

F

G

G

D

D

A

A

M

I

I

I

S

E

H

N

M

M

active site: Y160 (= Y162), K230 (= K232), D283 (= D285), D307 (= D309), D311 (= D313)
binding calcium ion: D307 (= D309), D311 (= D313)
binding nadp nicotinamide-adenine-dinucleotide phosphate: P102 (= P104), L103 (= L105), T105 (= T107), N115 (= N117), I320 (= I322), E336 (= E338), H339 (= H341), G340 (= G342), T341 (= T343), A342 (= A344), Y345 (= Y347), V351 (= V353), N352 (= N354), Y391 (= Y393), D392 (= D394)

P08200 Isocitrate dehydrogenase [NADP]; IDH; IDP; NADP(+)-specific ICDH; Oxalosuccinate decarboxylase; EC 1.1.1.42 from Escherichia coli (strain K12) (see 9 papers)
78% identity, 99% coverage: 4:418/418 of query aligns to 3:416/416 of P08200

query
sites
P08200

Q

S

K

K

I

V

Q

V

V

V

P

P

A

A

S

Q

G

G

D

K

K

K

I

I

T

T

V

L

N

Q

A

-

D

N

N

G

T

K

L

L

N

N

V

V

P

P

D

E

N

N

P

P

I

I

P

P

Y

Y

I

I

E

E

G

G

D

D

G

G

I

I

G

G

V

V

D

D

I

V

S

T

P

P

V

A

M

M

I

L

K

K

V

V

D

D

A

A

V

V

Q

E

K

K

A

A

Y

Y

G

K

G

G

K

E

R

R

K

K

I

I

A

S

W

W

M

M

E

E

I

I

Y

Y

A

T

G

G

E

E

K

K

A

S

T

T

Q

Q

V

V

Y

Y

D

G

Q

Q

D

D

T

V

W

W

L

L

P

P

K

A

E

E

T

T

L

L

E

D

A

L

V

I

R

R

D

E

Y

Y

V

R

V

V

S

A

I

I

K
|
K

G

G

P

P

L

L

T
|
T

T

T

P

P

V

V

G

G

I

I

R

R

S
|
S

L

L

N
|
N

V

V

A

A

L

L

R
|
R

Q

Q

E

E

L

L

D

D

L

L

Y

Y

V

I

C

C

Q

L

R
|
R

P

P

V

V

R

R

W

Y

F

Y

T

Q

G

G

V

T

P

P

S

S

P

P

V

V

K
|
K

N

H

P

P

G

E

D

L

V

T

D

D

M

M

V

V

I

I

F

F

R
|
R

E

E

N

N

S

S

E

E

D

D

I

I

Y
|
Y

A

A

G

G

V

I

E

E

W

W

K

K

A

A

G

D

S

S

P

A

E

D

A

A

E

E

K

K

V

V

I

I

K

K

F

F

L

L

T

R

E

E

M

M

G

G

V

V

K

K

I

I

R

R

F

F

T

P

E

E

N

H

C

C

G

G

I

I

G

G

I

I

K

K

P

P

V

C

S

S

L

E

E

E

G

G

T

T

K

K

R

R

L

L

V

V

R

R

K

A

A

A

L

I

Q

E

Y

Y

A

A

V

I

D

A

N

N

D

D

R

R

D

D

S

S

V

V

T

T

F

L

V

V

H

H

K
|
K

G

G

N

N

I

I

M

M

K

K

F

F

T

T

E

E

G

G

A

A

F

F

K
|
K

E

D

W

W

G

G

Y

Y

E

Q

V

L

A

A

R

R

D

E

E

E

F

F

G

G

A

G

E

E

L

L

L

I

D

D

G

G

P

P

W

W

M

L

Q

K

F

V

K

K

N

N

P

P

N

N

T

T

G

G

K

K

N

E

I

I

V

V

V

I

K

K

D

D

A

V

I

I

A

A

D

D

A

A

M

F

L

L

Q

Q

I

I

L

L

R

R

P

P

A

A

E

E

Y

Y

D

D

V

V

I

I

A

A

T

C

L

M

N

N

L

L

N

N

G

G

D
|
D

Y

Y

L

I

S

S

D

D

A

A

L

L

A

A

E

Q

V

V

G

G

I

I

G

G

I

I

A

A

P

P

G

G

A

A

N

N

L

I

S

G

D

D

T

E

V

C

A

A

M

L

F

F

E

E

A

A

T

T

H
|
H

G
|
G

T
|
T

A
|
A

P
|
P

K
|
K

Y
|
Y

A

A

G

G

Q

Q

D

D

K

K

V

V

N
|
N

P

P

G

G

S

S

L

I

I

I

L

L

S

S

A

A

E

E

M

M

L

L

R

R

H

H

M

M

G

G

W

W

V

T

E

E

A

A

D

D

L

L

I

I

I

V

K

K

G

G

T

M

E

E

G

G

A

A

I

I

A

N

A

A

K

K

T

T

V

V

T

T

Y
|
Y

D

D

F

F

E

E

R
|
R

L

L

M

M

E

D

G

G

A

A

Q

K

L

L

M

L

S

K

C

C

S

S

Q

E

F

F

G

G

D

D

A

A

M

I

I

I

S

E

H

N

M

M

K100 (= K102) modified: N6-succinyllysine; mutation K->R,E: Abolishes enzymatic activity.
T104 (= T106) binding NADP(+)
S113 (= S115) binding substrate; modified: Phosphoserine; mutation S->A,T: Decreased enzyme activity. Loss of phosphorylation.; mutation S->D,E: Reduced affinity for isocitrate.; mutation to D: Loss of enzyme activity.
N115 (= N117) binding substrate
R119 (= R121) binding substrate
R129 (= R131) binding substrate
K142 (= K144) modified: N6-acetyllysine
R153 (= R155) binding substrate
Y160 (= Y162) Critical for catalysis; mutation to F: Nearly abolishes enzyme activity. No significant effect on substrate affinity.
K230 (= K232) Critical for catalysis; mutation to M: Nearly abolishes enzyme activity and strongly reduces substrate affinity.
K242 (= K244) modified: N6-succinyllysine; mutation to E: Strongly impairs enzymatic activity.; mutation to R: Impairs enzymatic activity.
D307 (= D309) binding Mg(2+)
339:345 (vs. 341:347, 100% identical) binding NADP(+)
N352 (= N354) binding NADP(+)
Y391 (= Y393) binding NADP(+)
R395 (= R397) binding NADP(+)

1hj6A Isocitrate dehydrogenase s113e mutant complexed with isopropylmalate, NADP+ and magnesium (flash-cooled) (see paper)
78% identity, 99% coverage: 4:418/418 of query aligns to 1:414/414 of 1hj6A

query
sites
1hj6A

Q

S

K

K

I

V

Q

V

V

V

P

P

A

A

S

Q

G

G

D

K

K

K

I

I

T

T

V

L

N

Q

A

-

D

N

N

G

T

K

L

L

N

N

V

V

P

P

D

E

N

N

P

P

I

I

P

P

Y

Y

I

I

E

E

G

G

D

D

G

G

I

I

G

G

V

V

D

D

I

V

S

T

P

P

V

A

M

M

I

L

K

K

V

V

D

D

A

A

V

V

Q

E

K

K

A

A

Y

Y

G

K

G

G

K

E

R

R

K

K

I

I

A

S

W

W

M

M

E

E

I

I

Y

Y

A

T

G

G

E

E

K

K

A

S

T

T

Q

Q

V

V

Y

Y

D

G

Q

Q

D

D

T

V

W

W

L

L

P

P

K

A

E

E

T

T

L

L

E

D

A

L

V

I

R

R

D

E

Y

Y

V

R

V

V

S

A

I

I

K

K

G

G

P
|
P

L
|
L

T
|
T

T

T

P

P

V

V

G

G

I

I

R

R

S
x
E

L

L

N
|
N

V

V

A

A

L

L

R
|
R

Q

Q

E

E

L

L

D

D

L

L

Y

Y

V

I

C

C

Q

L

R
|
R

P

P

V

V

R

R

W

Y

F

Y

T

Q

G

G

V

T

P

P

S

S

P

P

V

V

K

K

N

H

P

P

G

E

D

L

V

T

D

D

M

M

V

V

I

I

F

F

R
|
R

E

E

N

N

S

S

E

E

D

D

I

I

Y
|
Y

A

A

G

G

V

I

E

E

W

W

K

K

A

A

G

D

S

S

P

A

E

D

A

A

E

E

K

K

V

V

I

I

K

K

F

F

L

L

T

R

E

E

M

M

G

G

V

V

K

K

I

I

R

R

F

F

T

P

E

E

N

H

C

C

G

G

I

I

G

G

I

I

K

K

P

P

V

C

S

S

L

E

E

E

G

G

T

T

K

K

R

R

L

L

V

V

R

R

K

A

A

A

L

I

Q

E

Y

Y

A

A

V

I

D

A

N

N

D

D

R

R

D

D

S

S

V

V

T

T

F

L

V

V

H

H

K
|
K

G

G

N

N

I

I

M

M

K

K

F

F

T

T

E

E

G

G

A

A

F

F

K

K

E

D

W

W

G

G

Y

Y

E

Q

V

L

A

A

R

R

D

E

E

E

F

F

G

G

A

G

E

E

L

L

L

I

D

D

G

G

P

P

W

W

M

L

Q

K

F

V

K

K

N

N

P

P

N

N

T

T

G

G

K

K

N

E

I

I

V

V

V

I

K

K

D

D

A

V

I

I

A

A

D
|
D

A

A

M

F

L

L

Q

Q

I

I

L

L

R

R

P

P

A

A

E

E

Y

Y

D

D

V

V

I

I

A

A

T

C

L

M

N

N

L

L

N

N

G

G

D
|
D

Y

Y

L

I

S

S

D
|
D

A

A

L

L

A

A

E

Q

V

V

G

G

I
|
I

G
|
G

I

I

A

A

P

P

G

G

A

A

N

N

L

I

S

G

D

D

T

E

V

C

A

A

M

L

F

F

E

E

A

A

T

T

H
|
H

G
|
G

T
|
T

A
|
A

P

P

K

K

Y
|
Y

A

A

G

G

Q

Q

D

D

K

K

V
|
V

N
|
N

P

P

G

G

S

S

L

I

I

I

L

L

S

S

A

A

E

E

M

M

L

L

R

R

H

H

M

M

G

G

W

W

V

T

E

E

A

A

D

D

L

L

I

I

I

V

K

K

G

G

T

M

E

E

G

G

A

A

I

I

A

N

A

A

K

K

T

T

V

V

T

T

Y
|
Y

D
|
D

F

F

E

E

R

R

L

L

M

M

E

D

G

G

A

A

Q

K

L

L

M

L

S

K

C

C

S

S

Q

E

F

F

G

G

D

D

A

A

M

I

I

I

S

E

H

N

M

M

active site: Y158 (= Y162), K228 (= K232), D281 (= D285), D305 (= D309), D309 (= D313)
binding 3-isopropylmalic acid: E111 (≠ S115), R117 (= R121), R127 (= R131), R151 (= R155), Y158 (= Y162), D305 (= D309)
binding nadp nicotinamide-adenine-dinucleotide phosphate: P100 (= P104), L101 (= L105), T102 (= T106), N113 (= N117), I318 (= I322), G319 (= G323), H337 (= H341), G338 (= G342), T339 (= T343), A340 (= A344), Y343 (= Y347), V349 (= V353), N350 (= N354), Y389 (= Y393), D390 (= D394)

1idcA Isocitrate dehydrogenase from e.Coli (mutant k230m), steady-state intermediate complex determined by laue crystallography (see paper)
78% identity, 99% coverage: 4:418/418 of query aligns to 1:414/414 of 1idcA

query
sites
1idcA

Q

S

K

K

I

V

Q

V

V

V

P

P

A

A

S

Q

G

G

D

K

K

K

I

I

T

T

V

L

N

Q

A

-

D

N

N

G

T

K

L

L

N

N

V

V

P

P

D

E

N

N

P

P

I

I

P

P

Y

Y

I

I

E

E

G

G

D

D

G

G

I

I

G

G

V

V

D

D

I

V

S

T

P

P

V

A

M

M

I

L

K

K

V

V

D

D

A

A

V

V

Q

E

K

K

A

A

Y

Y

G

K

G

G

K

E

R

R

K

K

I

I

A

S

W

W

M

M

E

E

I

I

Y

Y

A

T

G

G

E

E

K

K

A

S

T

T

Q

Q

V

V

Y

Y

D

G

Q

Q

D

D

T

V

W

W

L

L

P

P

K

A

E

E

T

T

L

L

E

D

A

L

V

I

R

R

D

E

Y

Y

V

R

V

V

S

A

I

I

K

K

G

G

P

P

L

L

T

T

P

P

V

V

G

G

I

I

R

R

S
|
S

L

L

N
|
N

V

V

A

A

L

L

R
|
R

Q

Q

E

E

L

L

D

D

L

L

Y

Y

V

I

C

C

Q

L

R

R

P

P

V

V

R

R

W

Y

F

Y

T

Q

G

G

V

T

P

P

S

S

P

P

V

V

K

K

N

H

P

P

G

E

D

L

V

T

D

D

M

M

V

V

I

I

F

F

R
|
R

E

E

N

N

S

S

E

E

D

D

I

I

Y
|
Y

A

A

G

G

V

I

E

E

W

W

K

K

A

A

G

D

S

S

P

A

E

D

A

A

E

E

K

K

V

V

I

I

K

K

F

F

L

L

T

R

E

E

M

M

G

G

V

V

K

K

I

I

R

R

F

F

T

P

E

E

N

H

C

C

G

G

I

I

G

G

I

I

K

K

P

P

V

C

S

S

L

E

E

E

G

G

T

T

K

K

R

R

L

L

V

V

R

R

K

A

A

A

L

I

Q

E

Y

Y

A

A

V

I

D

A

N

N

D

D

R

R

D

D

S

S

V

V

T

T

F

L

V

V

H

H

K
x
M

G

G

N

N

I

I

M

M

K

K

F

F

T

T

E

E

G

G

A

A

F

F

K

K

E

D

W

W

G

G

Y

Y

E

Q

V

L

A

A

R

R

D

E

E

E

F

F

G

G

A

G

E

E

L

L

L

I

D

D

G

G

P

P

W

W

M

L

Q

K

F

V

K

K

N

N

P

P

N

N

T

T

G

G

K

K

N

E

I

I

V

V

V

I

K

K

D

D

A

V

I

I

A

A

D
|
D

A

A

M

F

L

L

Q

Q

I

I

L

L

R

R

P

P

A

A

E

E

Y

Y

D

D

V

V

I

I

A

A

T

C

L

M

N

N

L

L

N

N

G

G

D
|
D

Y

Y

L

I

S

S

D
|
D

A

A

L

L

A

A

E

Q

V

V

G

G

I

I

G

G

I

I

A

A

P

P

G

G

A

A

N

N

L

I

S

G

D

D

T

E

V

C

A

A

M

L

F

F

E

E

A

A

T

T

H

H

G

G

T

T

A

A

P

P

K

K

Y

Y

A

A

G

G

Q

Q

D

D

K

K

V

V

N

N

P

P

G

G

S

S

L

I

I

I

L

L

S

S

A

A

E

E

M

M

L

L

R

R

H

H

M

M

G

G

W

W

V

T

E

E

A

A

D

D

L

L

I

I

I

V

K

K

G

G

T

M

E

E

G

G

A

A

I

I

A

N

A

A

K

K

T

T

V

V

T

T

Y

Y

D

D

F

F

E

E

R

R

L

L

M

M

E

D

G

G

A

A

Q

K

L

L

M

L

S

K

C

C

S

S

Q

E

F

F

G

G

D

D

A

A

M

I

I

I

S

E

H

N

M

M

active site: Y158 (= Y162), M228 (≠ K232), D281 (= D285), D305 (= D309), D309 (= D313)
binding magnesium ion: D305 (= D309), D309 (= D313)
binding 2-oxalosuccinic acid: S111 (= S115), N113 (= N117), R117 (= R121), R151 (= R155), Y158 (= Y162)

4ajcA 3d structure of e. Coli isocitrate dehydrogenase k100m mutant in complex with alpha-ketoglutarate, calcium(ii) and adenine nucleotide phosphate (see paper)
78% identity, 99% coverage: 4:418/418 of query aligns to 2:415/415 of 4ajcA

query
sites
4ajcA

Q

S

K

K

I

V

Q

V

V

V

P

P

A

A

S

Q

G

G

D

K

K

K

I

I

T

T

V

L

N

Q

A

-

D

N

N

G

T

K

L

L

N

N

V

V

P

P

D

E

N

N

P

P

I

I

P

P

Y

Y

I

I

E

E

G

G

D

D

G

G

I

I

G

G

V

V

D

D

I

V

S

T

P

P

V

A

M

M

I

L

K

K

V

V

D

D

A

A

V

V

Q

E

K

K

A

A

Y

Y

G

K

G

G

K

E

R

R

K

K

I

I

A

S

W

W

M

M

E

E

I

I

Y

Y

A

T

G

G

E

E

K

K

A

S

T

T

Q

Q

V

V

Y

Y

D

G

Q

Q

D

D

T

V

W

W

L

L

P

P

K

A

E

E

T

T

L

L

E

D

A

L

V

I

R

R

D

E

Y

Y

V

R

V

V

S

A

I

I

K

M

G

G

P

P

L

L

T

T

P

P

V

V

G

G

I

I

R

R

S
|
S

L

L

N

N

V

V

A

A

L

L

R
|
R

Q

Q

E

E

L

L

D

D

L

L

Y

Y

V

I

C

C

Q

L

R

R

P

P

V

V

R

R

W

Y

F

Y

T

Q

G

G

V

T

P

P

S

S

P

P

V

V

K

K

N

H

P

P

G

E

D

L

V

T

D

D

M

M

V

V

I

I

F

F

R
|
R

E

E

N

N

S

S

E

E

D

D

I

I

Y
|
Y

A

A

G

G

V

I

E

E

W

W

K

K

A

A

G

D

S

S

P

A

E

D

A

A

E

E

K

K

V

V

I

I

K

K

F

F

L

L

T

R

E

E

M

M

G

G

V

V

K

K

I

I

R

R

F

F

T

P

E

E

N

H

C

C

G

G

I

I

G

G

I

I

K

K

P

P

V

C

S

S

L

E

E

E

G

G

T

T

K

K

R

R

L

L

V

V

R

R

K

A

A

A

L

I

Q

E

Y

Y

A

A

V

I

D

A

N

N

D

D

R

R

D

D

S

S

V

V

T

T

F

L

V

V

H

H

K
|
K

G

G

N

N

I

I

M

M

K

K

F

F

T

T

E

E

G

G

A

A

F

F

K

K

E

D

W

W

G

G

Y

Y

E

Q

V

L

A

A

R

R

D

E

E

E

F

F

G

G

A

G

E

E

L

L

L

I

D

D

G

G

P

P

W

W

M

L

Q

K

F

V

K

K

N

N

P

P

N

N

T

T

G

G

K

K

N

E

I

I

V

V

V

I

K

K

D

D

A

V

I

I

A

A

D
|
D

A

A

M

F

L

L

Q

Q

I

I

L

L

R

R

P

P

A

A

E

E

Y

Y

D

D

V

V

I

I

A

A

T

C

L

M

N

N

L

L

N

N

G

G

D
|
D

Y

Y

L

I

S

S

D
|
D

A

A

L

L

A

A

E

Q

V

V

G

G

I

I

G

G

I

I

A

A

P

P

G

G

A

A

N

N

L

I

S

G

D

D

T

E

V

C

A

A

M

L

F

F

E

E

A

A

T

T

H
|
H

G
|
G

T

T

A
|
A

P

P

K

K

Y
|
Y

A

A

G

G

Q

Q

D

D

K

K

V
|
V

N
|
N

P

P

G

G

S

S

L

I

I

I

L

L

S

S

A

A

E

E

M

M

L

L

R

R

H

H

M

M

G

G

W

W

V

T

E

E

A

A

D

D

L

L

I

I

I

V

K

K

G

G

T

M

E

E

G

G

A

A

I

I

A

N

A

A

K

K

T

T

V

V

T

T

Y
|
Y

D
|
D

F

F

E

E

R

R

L

L

M

M

E

D

G

G

A

A

Q

K

L

L

M

L

S

K

C

C

S

S

Q

E

F

F

G

G

D

D

A

A

M

I

I

I

S

E

H

N

M

M

active site: Y159 (= Y162), K229 (= K232), D282 (= D285), D306 (= D309), D310 (= D313)
binding adenosine-2'-5'-diphosphate: H338 (= H341), G339 (= G342), A341 (= A344), Y344 (= Y347), V350 (= V353), N351 (= N354), Y390 (= Y393), D391 (= D394)
binding 2-oxoglutaric acid: S112 (= S115), R118 (= R121), R152 (= R155), Y159 (= Y162)
binding calcium ion: D306 (= D309), D310 (= D313)

1cw4A Crystal structure of k230m isocitrate dehydrogenase in complex with alpha-ketoglutarate (see paper)
78% identity, 99% coverage: 4:418/418 of query aligns to 2:415/415 of 1cw4A

query
sites
1cw4A

Q

S

K

K

I

V

Q

V

V

V

P

P

A

A

S

Q

G

G

D

K

K

K

I

I

T

T

V

L

N

Q

A

-

D

N

N

G

T

K

L

L

N

N

V

V

P

P

D

E

N

N

P

P

I

I

P

P

Y

Y

I

I

E

E

G

G

D

D

G

G

I

I

G

G

V

V

D

D

I

V

S

T

P

P

V

A

M

M

I

L

K

K

V

V

D

D

A

A

V

V

Q

E

K

K

A

A

Y

Y

G

K

G

G

K

E

R

R

K

K

I

I

A

S

W

W

M

M

E

E

I

I

Y

Y

A

T

G

G

E

E

K

K

A

S

T

T

Q

Q

V

V

Y

Y

D

G

Q

Q

D

D

T

V

W

W

L

L

P

P

K

A

E

E

T

T

L

L

E

D

A

L

V

I

R

R

D

E

Y

Y

V

R

V

V

S

A

I

I

K

K

G

G

P

P

L

L

T

T

P

P

V
|
V

G
|
G

G

G

G
|
G

I

I

R

R

S
|
S

L

L

N
|
N

V

V

A

A

L

L

R
|
R

Q

Q

E

E

L

L

D

D

L

L

Y

Y

V

I

C

C

Q

L

R

R

P

P

V

V

R

R

W

Y

F

Y

T

Q

G

G

V

T

P

P

S

S

P

P

V

V

K

K

N

H

P

P

G

E

D

L

V

T

D

D

M

M

V

V

I

I

F

F

R
|
R

E

E

N

N

S

S

E

E

D

D

I

I

Y
|
Y

A

A

G

G

V

I

E

E

W

W

K

K

A

A

G

D

S

S

P

A

E

D

A

A

E

E

K

K

V

V

I

I

K

K

F

F

L

L

T

R

E

E

M

M

G

G

V

V

K

K

I

I

R

R

F

F

T

P

E

E

N

H

C

C

G

G

I

I

G

G

I

I

K

K

P

P

V

C

S

S

L

E

E

E

G

G

T

T

K

K

R

R

L

L

V

V

R

R

K

A

A

A

L

I

Q

E

Y

Y

A

A

V

I

D

A

N

N

D

D

R

R

D

D

S

S

V

V

T

T

F

L

V

V

H

H

K
x
M

G

G

N

N

I

I

M

M

K

K

F

F

T

T

E

E

G

G

A

A

F

F

K

K

E

D

W

W

G

G

Y

Y

E

Q

V

L

A

A

R

R

D

E

E

E

F

F

G

G

A

G

E

E

L

L

L

I

D

D

G

G

P

P

W

W

M

L

Q

K

F

V

K

K

N

N

P

P

N

N

T

T

G

G

K

K

N

E

I

I

V

V

V

I

K

K

D

D

A

V

I

I

A

A

D
|
D

A

A

M

F

L

L

Q

Q

I

I

L

L

R

R

P

P

A

A

E

E

Y

Y

D

D

V

V

I

I

A

A

T

C

L

M

N

N

L

L

N

N

G

G

D
|
D

Y

Y

L

I

S

S

D
|
D

A

A

L

L

A

A

E

Q

V

V

G

G

I

I

G

G

I

I

A

A

P

P

G

G

A

A

N

N

L

I

S

G

D

D

T

E

V

C

A

A

M

L

F

F

E

E

A

A

T

T

H

H

G

G

T

T

A

A

P

P

K

K

Y

Y

A

A

G

G

Q

Q

D

D

K

K

V

V

N

N

P

P

G

G

S

S

L

I

I

I

L

L

S

S

A

A

E

E

M

M

L

L

R

R

H

H

M

M

G

G

W

W

V

T

E

E

A

A

D

D

L

L

I

I

I

V

K

K

G

G

T

M

E

E

G

G

A

A

I

I

A

N

A

A

K

K

T

T

V

V

T

T

Y

Y

D

D

F

F

E

E

R

R

L

L

M

M

E

D

G

G

A

A

Q

K

L

L

M

L

S

K

C

C

S

S

Q

E

F

F

G

G

D

D

A

A

M

I

I

I

S

E

H

N

M

M

active site: Y159 (= Y162), M229 (≠ K232), D282 (= D285), D306 (= D309), D310 (= D313)
binding 2-oxoglutaric acid: S112 (= S115), N114 (= N117), R118 (= R121), R152 (= R155), Y159 (= Y162), D306 (= D309)
binding manganese (ii) ion: D306 (= D309), D310 (= D313)
binding sulfate ion: V106 (= V109), G107 (= G110), G109 (= G112)

1cw1A Crystal structure of isocitrate dehydrogenase mutant k230m bound to isocitrate and mn2+ (see paper)
78% identity, 99% coverage: 4:418/418 of query aligns to 2:415/415 of 1cw1A

query
sites
1cw1A

Q

S

K

K

I

V

Q

V

V

V

P

P

A

A

S

Q

G

G

D

K

K

K

I

I

T

T

V

L

N

Q

A

-

D

N

N

G

T

K

L

L

N

N

V

V

P

P

D

E

N

N

P

P

I

I

P

P

Y

Y

I

I

E

E

G

G

D

D

G

G

I

I

G

G

V

V

D

D

I

V

S

T

P

P

V

A

M

M

I

L

K

K

V

V

D

D

A

A

V

V

Q

E

K

K

A

A

Y

Y

G

K

G

G

K

E

R

R

K

K

I

I

A

S

W

W

M

M

E

E

I

I

Y

Y

A

T

G

G

E

E

K

K

A

S

T

T

Q

Q

V

V

Y

Y

D

G

Q

Q

D

D

T

V

W

W

L

L

P

P

K

A

E

E

T

T

L

L

E

D

A

L

V

I

R

R

D

E

Y

Y

V

R

V

V

S

A

I

I

K

K

G

G

P

P

L

L

T

T

P

P

V

V

G
|
G

G

G

G
|
G

I

I

R

R

S

S

L

L

N

N

V

V

A

A

L

L

R

R

Q

Q

E

E

L

L

D

D

L

L

Y

Y

V

I

C

C

Q

L

R

R

P

P

V

V

R

R

W

Y

F

Y

T

Q

G

G

V

T

P

P

S

S

P

P

V

V

K

K

N

H

P

P

G

E

D

L

V

T

D

D

M

M

V

V

I

I

F

F

R

R

E

E

N

N

S

S

E

E

D

D

I

I

Y
|
Y

A

A

G

G

V

I

E

E

W

W

K

K

A

A

G

D

S

S

P

A

E

D

A

A

E

E

K

K

V

V

I

I

K

K

F

F

L

L

T

R

E

E

M

M

G

G

V

V

K

K

I

I

R

R

F

F

T

P

E

E

N

H

C

C

G

G

I

I

G

G

I

I

K

K

P

P

V

C

S

S

L

E

E

E

G

G

T

T

K

K

R

R

L

L

V

V

R

R

K

A

A

A

L

I

Q

E

Y

Y

A

A

V

I

D

A

N

N

D

D

R

R

D

D

S

S

V

V

T

T

F

L

V

V

H

H

K
x
M

G

G

N

N

I

I

M

M

K

K

F

F

T

T

E

E

G

G

A

A

F

F

K

K

E

D

W

W

G

G

Y

Y

E

Q

V

L

A

A

R

R

D

E

E

E

F

F

G

G

A

G

E

E

L

L

L

I

D

D

G

G

P

P

W

W

M

L

Q

K

F

V

K

K

N

N

P

P

N

N

T

T

G

G

K

K

N

E

I

I

V

V

V

I

K

K

D

D

A

V

I

I

A

A

D
|
D

A

A

M

F

L

L

Q

Q

I

I

L

L

R

R

P

P

A

A

E

E

Y

Y

D

D

V

V

I

I

A

A

T

C

L

M

N

N

L

L

N

N

G

G

D
|
D

Y

Y

L

I

S

S

D
|
D

A

A

L

L

A

A

E

Q

V

V

G

G

I

I

G

G

I

I

A

A

P

P

G

G

A

A

N

N

L

I

S

G

D

D

T

E

V

C

A

A

M

L

F

F

E

E

A

A

T

T

H

H

G

G

T

T

A

A

P

P

K

K

Y

Y

A

A

G

G

Q

Q

D

D

K

K

V

V

N

N

P

P

G

G

S

S

L

I

I

I

L

L

S

S

A

A

E

E

M

M

L

L

R

R

H

H

M

M

G

G

W

W

V

T

E

E

A

A

D

D

L

L

I

I

I

V

K

K

G

G

T

M

E

E

G

G

A

A

I

I

A

N

A

A

K

K

T

T

V

V

T

T

Y

Y

D

D

F

F

E

E

R

R

L

L

M

M

E

D

G

G

A

A

Q

K

L

L

M

L

S

K

C

C

S

S

Q

E

F

F

G

G

D

D

A

A

M

I

I

I

S

E

H

N

M

M

active site: Y159 (= Y162), M229 (≠ K232), D282 (= D285), D306 (= D309), D310 (= D313)
binding sulfate ion: G107 (= G110), G109 (= G112)

1groA Regulatory and catalytic mechanisms in escherichia coli isocitrate dehydrogenase: multiple roles for n115 (see paper)
77% identity, 99% coverage: 4:418/418 of query aligns to 1:414/414 of 1groA

query
sites
1groA

Q

S

K

K

I

V

Q

V

V

V

P

P

A

A

S

Q

G

G

D

K

K

K

I

I

T

T

V

L

N

Q

A

-

D

N

N

G

T

K

L

L

N

N

V

V

P

P

D

E

N

N

P

P

I

I

P

P

Y

Y

I

I

E

E

G

G

D

D

G

G

I

I

G

G

V

V

D

D

I

V

S

T

P

P

V

A

M

M

I

L

K

K

V

V

D

D

A

A

V

V

Q

E

K

K

A

A

Y

Y

G

K

G

G

K

E

R

R

K

K

I

I

A

S

W

W

M

M

E

E

I

I

Y

Y

A

T

G

G

E

E

K

K

A

S

T

T

Q

Q

V

V

Y

Y

D

G

Q

Q

D

D

T

V

W

W

L

L

P

P

K

A

E

E

T

T

L

L

E

D

A

L

V

I

R

R

D

E

Y

Y

V

R

V

V

S

A

I

I

K

K

G

G

P

P

L

L

T

T

P

P

V

V

G

G

I

I

R

R

S

E

L

L

N

L

V

V

A

A

L

L

R

R

Q

Q

E

E

L

L

D

D

L

L

Y

Y

V

I

C

C

Q

L

R

R

P

P

V

V

R

R

W

Y

F

Y

T

Q

G

G

V

T

P

P

S

S

P

P

V

V

K

K

N

H

P

P

G

E

D

L

V

T

D

D

M

M

V

V

I

I

F

F

R

R

E

E

N

N

S

S

E

E

D

D

I

I

Y
|
Y

A

A

G

G

V

I

E

E

W

W

K

K

A

A

G

D

S

S

P

A

E

D

A

A

E

E

K

K

V

V

I

I

K

K

F

F

L

L

T

R

E

E

M

M

G

G

V

V

K

K

I

I

R

R

F

F

T

P

E

D

N

H

C

C

G

G

I

I

G

G

I

I

K

K

P

P

V

C

S

S

L

E

E

E

G

G

T

T

K

K

R

R

L

L

V

V

R

R

K

A

A

A

L

I

Q

E

Y

Y

A

A

V

I

D

A

N

N

D

D

R

R

D

D

S

S

V

V

T

T

F

L

V

V

H

H

K
|
K

G

G

N

N

I

I

M

M

K

K

F

F

T

T

E

E

G

G

A

A

F

F

K

K

E

D

W

W

G

G

Y

Y

E

Q

V

L

A

A

R

R

D

E

E

E

F

F

G

G

A

G

E

E

L

L

L

I

D

D

G

G

P

P

W

W

M

L

Q

K

F

V

K

K

N

N

P

P

N

N

T

T

G

G

K

K

N

E

I

I

V

V

V

I

K

K

D

D

A

V

I

I

A

A

D
|
D

A

A

M

F

L

L

Q

Q

I

I

L

L

R

R

P

P

A

A

E

E

Y

Y

D

D

V

V

I

I

A

A

T

C

L

M

N

N

L

L

N

N

G

G

D
|
D

Y

Y

L

I

S

S

D
|
D

A

A

L

L

A

A

E

Q

V

V

G

G

I

I

G

G

I

I

A

A

P

P

G

G

A

A

N

N

L

I

S

G

D

D

T

E

V

C

A

A

M

L

F

F

E

E

A

A

T

T

H

H

G

G

T

T

A

A

P

P

K

K

Y

Y

A

A

G

G

Q

Q

D

D

K

K

V

V

N

N

P

P

G

G

S

S

L

I

I

I

L

L

S

S

A

A

E

E

M

M

L

L

R

R

H

H

M

M

G

G

W

W

V

T

E

E

A

A

D

D

L

L

I

I

I

V

K

K

G

G

T

M

E

E

G

G

A

A

I

I

A

N

A

A

K

K

T

T

V

V

T

T

Y

Y

D

D

F

F

E

E

R

R

L

L

M

M

E

D

G

G

A

A

Q

K

L

L

M

L

S

K

C

C

S

S

Q

E

F

F

G

G

D

D

A

A

M

I

I

I

S

E

H

N

M

M

active site: Y158 (= Y162), K228 (= K232), D281 (= D285), D305 (= D309), D309 (= D313)
binding magnesium ion: D305 (= D309), D309 (= D313)

1isoA Isocitrate dehydrogenase: structure of an engineered NADP+--> NAD+ specificity-reversal mutant (see paper)
77% identity, 99% coverage: 4:418/418 of query aligns to 1:414/414 of 1isoA

query
sites
1isoA

Q

S

K

K

I

V

Q

V

V

V

P

P

A

A

S

Q

G

G

D

K

K

K

I

I

T

T

V

L

N

Q

A

-

D

N

N

G

T

K

L

L

N

N

V

V

P

P

D

E

N

N

P

P

I

I

P

P

Y

Y

I

I

E

E

G

G

D

D

G

G

I
|
I

G

G

V

V

D

D

I

V

S

T

P

P

V

A

M

M

I

L

K

K

V

V

D

D

A

A

V

V

Q

E

K

K

A

A

Y

Y

G

K

G

G

K

E

R

R

K

K

I

I

A

S

W

W

M

M

E

E

I

I

Y

Y

A

T

G

G

E

E

K

K

A

S

T

T

Q

Q

V

V

Y

Y

D

G

Q

Q

D

D

T

V

W

W

L

L

P

P

K

A

E

E

T

T

L

L

E

D

A

L

V

I

R

R

D

E

Y

Y

V

R

V

V

S

A

I

I

K

K

G

G

P

P

L

L

T

T

P

P

V

V

G

G

I

I

R

R

S

S

L

L

N

N

V

V

A

A

L

L

R

R

Q

Q

E

E

L

L

D

D

L

L

Y

Y

V

I

C

C

Q

L

R

R

P

P

V

V

R

R

W

Y

F

Y

T

Q

G

G

V

T

P

P

S

S

P

P

V

V

K

K

N

H

P

P

G

E

D

L

V

T

D

D

M

M

V

V

I

I

F

F

R

R

E

E

N

N

S

S

E

E

D

D

I

I

Y
|
Y

A

A

G

G

V

I

E

E

W

W

K

K

A

A

G

D

S

S

P

A

E

D

A

A

E

E

K

K

V

V

I

I

K

K

F

F

L

L

T

R

E

E

M

M

G

G

V

V

K

K

I

I

R

R

F

F

T

P

E

E

N

H

C

C

G

G

I

I

G

G

I

I

K

K

P

P

V

M

S

S

L

E

E

E

G

G

T

T

K

K

R

R

L

L

V

V

R

R

K

A

A

A

L

I

Q

E

Y

Y

A

A

V

I

D

A

N

N

D

D

R

R

D

D

S

S

V

V

T

T

F

L

V

V

H

H

K
|
K

G

G

N

N

I

I

M

M

K

K

F

F

T

T

E

E

G

G

A

A

F

F

K

K

E

D

W

W

G

G

Y

Y

E

Q

V

L

A

A

R

R

D

E

E

E

F

F

G

G

A

G

E

E

L

L

L

I

D

D

G

G

P

P

W

W

M

L

Q

K

F

V

K

K

N

N

P

P

N

N

T

T

G

G

K

K

N

E

I

I

V

V

V

I

K

K

D

D

A

V

I

I

A

A

D
|
D

A

A

M

F

L

L

Q

Q

I

I

L

L

R

R

P

P

A

A

E

E

Y

Y

D

D

V

V

I

I

A

A

T

C

L

M

N

N

L

L

N

N

G

G

D
|
D

Y

Y

L

I

S

S

D
|
D

A

A

L

L

A

A

E

Q

V

V

G

G

I

I

G

G

I

I

A

A

P

P

G

G

A

A

N

N

L

I

S

G

D

D

T

E

V

Y

A

A

M

L

F

F

E

E

A

A

T

T

H
|
H

G
|
G

T

T

A
|
A

P

P

K
x
D

Y

I

A

A

G

G

Q

Q

D

D

K

K

V
x
A

N
|
N

P

P

G

G

S

S

L

I

I

I

L

L

S

S

A

A

E

E

M

M

L

L

R

R

H

H

M

M

G

G

W

W

V

T

E

E

A

A

D

D

L

L

I

I

I

V

K

K

G

G

T

M

E

E

G

G

A

A

I

I

A

N

A

A

K

K

T

T

V

V

T

T

Y

K

D

D

F

F

E

E

R

S

L

L

M

M

E

D

G

G

A

A

Q

K

L

L

M

L

S

K

C

C

S

S

Q

E

F

F

G

G

D

D

A

A

M

I

I

I

S

E

H

N

M

M

active site: Y158 (= Y162), K228 (= K232), D281 (= D285), D305 (= D309), D309 (= D313)
binding nicotinamide-adenine-dinucleotide: I35 (= I39), H337 (= H341), G338 (= G342), A340 (= A344), D342 (≠ K346), A349 (≠ V353), N350 (= N354)

2d4vA Crystal structure of NAD dependent isocitrate dehydrogenase from acidithiobacillus thiooxidans (see paper)
60% identity, 99% coverage: 6:418/418 of query aligns to 3:427/427 of 2d4vA

query
sites
2d4vA

I

I

Q

Q

V

K

P

P

A

A

S

T

G

G

D

S

K

P

I

L

T

T

V

L

N

-

A

L

D

N

N

G

T

V

L

L

N

Q

V

V

P

P

D

D

N

Q

P

P

I

I

P

P

Y

F

I

I

E

E

G

G

D

D

G

G

I
|
I

G

G

V

C

D

D

I

V

S

T

P

P

V

A

M

M

I

R

K

S

V

V

D

D

A

A

V

V

Q

A

K

K

A

V

Y

Y

G

G

K

Q

R

R

K

Q

I

I

A

A

W

W

M

M

E

E

I

L

Y

F

A

A

G

G

E

Q

K

K

A

A

T

V

Q

Q

V

L

Y

Y

D

G

Q

E

D

G

T

Q

W

Y

L

L

P

P

K

D

E

E

T

T

L

M

E

A

A

A

V

I

R

R

D

E

Y

Y

V

K

V

V

S

A

I

I

K

K

G

G

P
|
P

L
|
L

T
x
E

T
|
T

P

P

V

V

G

G

I

I

R

R

S
|
S

L

L

N
|
N

V

V

A

A

L

M

R
|
R

Q

Q

E

D

L

L

D

D

L

L

Y

Y

V

V

C

C

Q

L

R
|
R

P

P

V

V

R

R

W

Y

F

F

T

E

G

G

V

T

P

P

S

S

P

P

V

M

K

R

N

H

P

P

G

E

D

K

V

V

D

D

M

M

V

V

I

I

F

F

R
|
R

E

E

N

N

S

S

E

E

D

D

I

I

Y
|
Y

A

A

G

G

V

I

E

E

W

W

K

P

A

A

G

G

S

S

P

P

E

E

A

A

E

E

K

K

V

I

I

I

K

R

F

F

L

L

T

R

E

E

M

M

G

G

V

V

K

T

K

K

I

I

R

R

F

F

T

P

E

D

N

S

C

S

G

A

I

I

G

G

I

I

K

K

P

P

V

V

S

S

L

T

E

E

G

G

T

S

K

E

R

R

L

L

V

I

R

R

K

R

A

T

L

I

Q

Q

Y

Y

A

A

V

L

D

E

N

H

D

G

R

K

D

P

S

S

V

V

T

S

F

L

V

V

H

H

K
|
K

G

G

N
|
N

I
|
I

M

M

K

K

F

F

T

T

E

E

G

G

A

G

F

F

K

R

E

D

W

W

G

G

Y

Y

E

A

V

L

A

A

R

E

D

R

E

E

F

F

G

A

A

G

E

R

L

V

L

F

D

T

G

-

P

-

W

W

M

R

Q

Q

F

K

K

A

-

A

-

I

N

S

P

K

N

A

T

E

G

G

K

K

-

A

-

G

-

Q

-

K

-

A

-

E

-

Q

-

A

-

I

-

A

-

D

-

G

N

K

I

L

V

I

K

K

D

D

A

V

I
|
I

A

A

D
|
D

A
x
N

M

F

L

L

Q

Q

I

I

L

L

R

R

P

P

A

E

E

D

Y

Y

D

S

V

V

I

V

A

A

T

T

L

L

N

N

L

L

N

N

G

G

D
|
D

Y

Y

L

V

S

S

D
|
D

A

A

L

L

A

A

E

E

V

V

G

G

I
|
I

G

G

I

M

A

A

P

P

G

G

A

A

N

N

L

L

S

S

D

D

T

T

V

H

A

A

M

I

F

F

E
|
E

A

A

T
|
T

H
|
H

G
|
G

T
|
T

A
|
A

P

P

K
x
D

Y

I

A

A

G

G

Q

Q

D

G

K

K

V
x
A

N
|
N

P

P

G

S

S

S

L

L

I

I

L

L

S

S

A

A

E

V

M

M

L

L

R

E

H

H

M

L

G

G

W

W

V

G

E

E

A

A

D

Q

L

A

I

I

I

V

K

A

G

A

T

M

E

N

G

A

A

T

I

I

A

A

K

G

T

E

V

V

T

T

Y

G

D
|
D

F

L

E

A

R

A

L

L

M

R

E

G

G

D

A

V

Q

P

L

A

M

L

S

S

C

T

S

T

Q

E

F

F

G

T

D

A

A

A

M

L

I

I

S

R

H

R

M

F

active site: Y158 (= Y162), K228 (= K232), D294 (= D285), D318 (= D309), D322 (= D313)
binding citrate anion: T103 (= T107), S111 (= S115), N113 (= N117), R117 (= R121), R127 (= R131), R151 (= R155), Y158 (= Y162), K228 (= K232), I231 (= I235), D318 (= D309)
binding nicotinamide-adenine-dinucleotide: I35 (= I39), P100 (= P104), L101 (= L105), E102 (≠ T106), T103 (= T107), N113 (= N117), N230 (= N234), I292 (= I283), N295 (≠ A286), I331 (= I322), E347 (= E338), T349 (= T340), H350 (= H341), G351 (= G342), T352 (= T343), A353 (= A344), D355 (≠ K346), A362 (≠ V353), N363 (= N354), D403 (= D394)

2iv0A Thermal stability of isocitrate dehydrogenase from archaeoglobus fulgidus studied by crystal structure analysis and engineering of chimers (see paper)
53% identity, 100% coverage: 1:418/418 of query aligns to 1:409/412 of 2iv0A

query
sites
2iv0A

M

M

G

Q

Y

Y

Q

E

K

K

I

V

Q

K

V

P

P

P

A

E

S

N

G

G

D

E

K

K

I

I

T

R

V

Y

N

E

A

-

D

N

N

G

T

K

L

L

N

I

V

V

P

P

D

D

N

N

P

P

I

I

P

P

Y

Y

I

F

E

E

G

G

D

D

G

G

I

I

G

G

V

K

D

D

I

V

S

V

P

P

V

A

M

A

I

I

K

R

V

V

V

L

D

D

A

A

V

A

Q

D

K

K

A

I

Y

-

G

-

K

G

R

K

K

E

I

V

A

V

W

W

M

F

E

Q

I

V

Y

Y

A

A

G

G

E

E

K

D

A

A

T

Y

Q

K

V

L

Y

Y

D

G

Q

-

D

-

T

N

W

Y

L

L

P

P

K

D

E

D

T

T

L

L

E

N

A

A

V

I

R

K

D

E

Y

F

V

R

V

V

S

A

I

L

K

K

G

G

P

P

L

L

T

T

P

P

V

V

G

G

I

Y

R

R

S

S

L

L

N

N

V

V

A

T

L

I

R

R

Q

Q

E

V

L

L

D

D

L

L

Y

Y

V

A

C

N

Q

V

R

R

P

P

V

V

R

Y

W

Y

F

L

T

K

G

G

V

V

P

P

S

S

P

P

V

I

K

K

N

H

P

P

G

E

D

K

V

V

D

N

M

F

V

V

I

I

F

F

R

R

E

E

N

N

S

T

E

E

D

D

I

V

Y
|
Y

A

A

G

G

V

I

E

E

W

W

K

P

A

R

G

G

S

S

P

E

E

E

A

A

E

L

K

K

V

L

I

I

K

R

F

F

L

L

T

K

E

N

E

E

M

F

G

G

V

V

K

T

K

-

I

I

R

R

F

-

T

-

E

E

N

D

C

S

G

G

I

I

G

G

I

I

K

K

P

P

V

I

S

S

L

E

E

F

G

A

T

T

K

K

R

R

L

L

V

V

R

R

K

M

A

A

L

I

Q

R

Y

Y

A

A

V

I

D

E

N

N

D

N

R

R

D

K

S

S

V

V

T

T

F

L

V

V

H

H

K
|
K

G

G

N

N

I

I

M

M

K

K

F

Y

T

T

E

E

G

G

A

A

F

F

K

R

E

D

W

W

G

G

Y

Y

E

E

V

V

A

A

R

K

D

Q

E

E

F

F

G

G

A

E

E

Y

L

C

L

I

-

T

D

E

G

D

G

E

P

L

W

W

M

D

Q

K

F

Y

K

G

N

G

P

K

N

Q

T

P

G

E

K

G

N

K

I

I

V

V

K

K

D

D

A

R

I

I

A

A

D
|
D

A

N

M

M

L

F

Q

Q

I

I

L

L

L

T

R

R

P

T

A

D

E

E

Y

Y

D

D

V

V

I

I

A

A

T

L

L

P

N

N

L

L

N

N

G

G

D
|
D

Y

Y

L

L

S

S

D
|
D

A

A

L

A

A

A

E

L

V

I

G

G

I

L

G

G

I

I

A

A

P

P

G

G

A

S

N

N

L

I

S

G

D

D

T

G

V

I

A

G

M

V

F

F

E

E

A

P

T

V

H

H

G

G

T

S

A

A

P

P

K

K

Y

Y

A

A

G

G

Q

Q

D

N

K

K

V

V

N

N

P

P

G

T

S

A

L

E

I

I

L

L

S

T

A

G

E

A

M

L

M

M

L

F

R

E

H

Y

M

I

G

G

W

W

V

K

E

D

A

A

A

S

D

E

L

M

I

I

I

K

K

K

G

A

T

V

E

E

G

M

A

T

I

I

A

S

K

G

T

I

V

V

T

T

Y

Y

D

D

F

I

E
x
H

R

R

L

H

M

M

E

G

G
|
G

A

T

Q

K

L

V

M

-

S

G

C

T

S

R

Q

E

F

F

G

A

D

E

A

A

M

V

I

V

S

E

H

N

M

L

active site: Y156 (= Y162), K223 (= K232), D277 (= D285), D301 (= D309), D305 (= D313)
binding zinc ion: D301 (= D309), D305 (= D313), H388 (≠ E396), G393 (= G401)

1tyoA Isocitrate dehydrogenase from the hyperthermophile aeropyrum pernix in complex with etheno-NADP (see paper)
48% identity, 98% coverage: 9:418/418 of query aligns to 11:416/427 of 1tyoA

query
sites
1tyoA

P

P

A

P

S

P

G

G

D

G

K

S

I

L

T

V

V

E

N

Y

A

S

D

G

N

G

T

S

L

L

N

R

V

V

P

P

D
|
D

N

N

P

P

I

V

P

A

Y

F

I

I

E

R

G

G

D

D

G

G

I

V

G

G

V

P

D

E

I

V

S

V

P

E

V

S

M

A

I

L

K

K

V

V

D

D

A

A

V

V

Q

K

K

K

A

V

Y
|
Y

G

G

K
x
S

R
|
R

K

R

I

I

A

V

W

W

M

W

E

E

I

L

Y

L

A

A

G

G

E

H

K

L

A

A

T

R

Q

E

V

K

Y

C

D

G

Q

E

D

-

T

-

W

L

L

L

P

P

K

K

E

A

T

T

L

L

E

E

A

G

V

I

R

R

D

L

Y

A

V

R

V

V

S

A

I

L

K

K

G

G

P

P

L

L

T

E

T

T

P

P

V

V

G

G

G

T

G

G

I

Y

R

R

S

S

L

L

N

N

V

V

A

A

L

I

R

R

Q

Q

E

A

L

L

D

D

L

L

Y

Y

V

A

C

N

Q

I

R

R

P

P

V

V

R

R

W

Y

F

Y

T

-

G

G

V

Q

P

P

S

A

P

P

V

H

K

K

N

Y

P

A

G

D

D

R

V

V

D

D

M

M

V

V

I

I

F

F

R

R

E

E

N

N

S

T

E

E

D

D

I

V

Y
|
Y

A

A

G

G

V

I

E

E

W

W

K

P

A

H

G

D

S

S

P

P

E

E

A

A

E

A

K

R

V

I

I

R

K

R

F

F

L

L

T

A

E

E

M

F

G

G

V

-

K

-

I

I

R

S

F

I

T

R

E

E

N

D

C

A

G

G

I

I

G

G

I

V

K

K

P

P

V

I

S

S

L

R

E

F

G

A

T

T

K

R

R

R

L

L

V

M

R

E

K

R

A

A

L

L

Q

E

Y

W

A

A

V

L

D

R

N

N

D

G

R

N

D

T

S

V

V

V

T

T

F

I

V

M

H

H

K
|
K

G

G

N

N

I

I

M

M

K

K

F

Y

T

T

E

E

G

G

A

A

F

F

K

M

E

R

W

W

G

A

Y

Y

E

E

V

V

A

A

R

L

D

E

E

K

F

F

G

R

A

E

E

H

L

V

D

T

G

E

G

Q

P

E

W

V

M

Q

Q

E

-

K

F

Y

K

G

N

G

P

V

N

R

T

P

G

E

K

G

N

K

I

I

V

L

V

V

K

N

D

D

A

R

I

I

A

A

D
|
D

A

N

M

M

L

L

Q

Q

I

I

L

I

L

T

R

R

P

P

A

W

E

D

Y

Y

D

Q

V

V

I

I

A

V

T

A

L

P

N

N

L

L

N

N

G

G

D
|
D

Y

Y

L

I

S

S

D
|
D

A

A

L

A

A

S

A

A

E

L

V

V

G

G

I

I

G

G

I

M

A

A

P

A

G

G

A

M

N

N

L

M

S

G

D

D

T

G

V

I

A

A

M

V

F

A

E

E

A

P

T

V

H

H

G

G

T

T

A

A

P

P

K

K

Y

Y

A

A

G

G

Q

K

D

D

K

L

V

I

N

N

P

P

G

S

S

A

L

E

I

I

L

L

S

S

A

A

E

S

M

L

L

I

-

G

R

E

H

F

M

M

G

G

W

W

V
x
R

E
|
E

A

V

A

K

D

S

L

I

I

V

I

E

K

Y

G

A

T

I

E

R

G

K

A

A

I

V

A

Q

A

S

K

K

T

K

V

V

T

T

Y

Q

D

D

F

L

E

A

R

R

L

H

M

M

E

P

G

G

A

V

Q

Q

L

P

M

L

S

R

C

T

S

S

Q

E

F

Y

G

T

D

E

A

T

M

L

I

I

S

A

H

Y

M

I

active site: Y161 (= Y162), K228 (= K232), D282 (= D285), D306 (= D309), D310 (= D313)
binding etheno-nadp: D29 (= D27), Y61 (= Y59), S64 (≠ K62), R65 (= R63), R370 (≠ V372), E371 (= E373)

2e5mA Crystal structure of isocitrate dehydrogenase from sulfolobus tokodaii strain 7 (see paper)
48% identity, 98% coverage: 9:418/418 of query aligns to 6:400/403 of 2e5mA

query
sites
2e5mA

P

P

A

E

S

D

G

G

D

E

K

K

I

I

T

K

V

F

N

D

A

K

D

G

N

K

T

W

L

I

N

-

V

V

P

P

D

N

N

K

P

P

I

V

I

I

P

L

Y

Y

I

I

E

E

G

G

D

D

G

G

I

I

G

G

V

P

D

E

I

I

S

T

P

N

V

A

M

A

I

I

K

K

V

V

V

I

D

N

A

K

A

A

V

V

Q

E

K

R

A

A

Y

Y

G

G

G

S

K

S

R

R

K

E

I

I

A

K

W

W

M

L

E

E

I

V

Y

Y

A

A

G

G

E

E

K

K

A

A

T

E

Q

K

V

L

Y

V

D

N

Q

D

D

R

T

-

W

-

L

F

P

P

K

K

E

E

T

T

L

Q

E

E

A

M

V

L

R

L

D

K

Y

Y

V

R

V

V

S

V

I

L

K

K

G

G

P

P

L
|
L

T

E

T
|
T

P

P

V

-

G

-

I

-

R

-

S

S

L

V

N
|
N

V

V

A

A

L

I

R

R

Q

L

E

M

L

L

D

D

L

L

Y

Y

V

A

C

N

Q

I

R

R

P

P

V

V

R

K

W

Y

F

I

T

E

G

G

V

L

P

E

S

S

P

P

V

L

K

K

N

H

P

P

G

E

D

K

V

V

D

D

M

M

V

I

I

I

F

F

R

R

E

E

N

N

S

T

E

D

D

D

I

L

Y
|
Y

A

R

G

G

V

I

E

E

W

Y

K

P

A

F

G

N

S

S

P

E

E

E

A

A

E

K

K

K

V

I

I

R

K

D

F

F

L

L

T

R

E

K

E

E

M

L

G

-

V

-

K

-

K

K

I

V

R

E

F

I

T

E

E

D

N

D

C

T

G

G

I

I

G

G

I

I

K

K

P

V

V

M

S

S

L

K

E

Y

G

K

T

T

K

Q

R

R

L

I

V

T

R

R

K

L

A

A

L

I

Q

Q

Y

Y

A

A

V

I

D

E

N

H

D

K

R

R

D

K

S

K

V

V

T

T

F

I

V

M

H

H

K
|
K

G

G

N

N

I

V

M

M

K

K

F

Y

T

T

E

E

G

G

A

A

F

F

K

R

E

E

W

W

G

A

Y

Y

E

E

V

V

A

A

R

L

D

K

E

E

F

Y

G

R

A

D

E

F

L

I

L

V

D

T

G

E

P

E

W

I

M

N

Q

Q

F

G

K

K

N

-

P

P

N

D

T

Q

G

G

K

K

N

-

I

I

V

I

V

L

K

N

D

D

A

R

I

I

A

A

D
|
D

A

N

M

M

L

F

Q

Q

I

I

L

I

R

R

P

P

A

E

E

E

Y

Y

D

D

V

I

I

I

A

L

T

A

L

P

N

N

L

V

N

N

G

G

D
|
D

Y

Y

L

I

S

S

D
|
D

A

A

L

A

A

G

A

A

E

L

V

I

G

G

G

N

I

I

G

G

I

M

A

L

P

G

G

G

A

A

N

N

L

I

S

G

D

D

T

E

V

G

A

G

M

M

F

F

E
|
E

A

A

T

I

H
|
H

G
|
G

T

T

A

A

P

P

K
|
K

Y
|
Y

A

A

G

G

Q

K

D

N

K

V

V

A

N
|
N

P

P

G

T

S

G

L

I

I

I

L

K

S

A

A

G

E

E

M

L

M

M

L

L

R

R

H

W

M

M

G

G

W

W

V

N

E

E

A

A

D

D

L

L

I

I

I

E

K

K

G

A

T

I

E

N

G

M

A

A

I

I

A

R

A

D

K

K

T

K

V

V

T

T

Y

Q

D

D

F

I

E

A

R

R

L

F

M

M

E

-

G

G

A

V

Q

K

L

A

M

L

S

G

C

T

S

K

Q

E

F

Y

G

A

D

D

A

E

M

L

I

I

S

K

H

I

M

M

active site: Y150 (= Y162), K217 (= K232), D268 (= D285), D292 (= D309), D296 (= D313)
binding nadp nicotinamide-adenine-dinucleotide phosphate: L99 (= L105), T101 (= T107), N105 (= N117), E321 (= E338), H324 (= H341), G325 (= G342), K329 (= K346), Y330 (= Y347), N337 (= N354)

1xkdA Ternary complex of isocitrate dehydrogenase from the hyperthermophile aeropyrum pernix (see paper)
47% identity, 98% coverage: 9:418/418 of query aligns to 12:413/427 of 1xkdA

query
sites
1xkdA

P

P

A

P

S

P

G

G

D

G

K

S

I

L

T

V

V

E

N

Y

A

S

D

G

N

G

T

S

L

L

N

R

V

V

P

P

D

D

N

N

P

P

I

V

P

A

Y

F

I

I

E

R

G

G

D

D

G

G

I

V

G

G

V

P

D

E

I

V

S

V

P

E

V

S

M

A

I

L

K

K

V

V

D

D

A

A

V

V

Q

K

K

K

A

V

Y

Y

G

G

K

S

R

R

K

R

I

I

A

V

W

W

M

W

E

E

I

L

Y

L

A

A

G

G

E

H

K

L

A

A

T

R

Q

E

V

K

Y

C

D

G

Q

E

D

-

T

-

W

L

L

L

P

P

K

K

E

A

T

T

L

L

E

E

A

G

V

I

R

R

D

L

Y

A

V

R

V

V

S

A

I

L

K

K

G

G

P
|
P

L
|
L

T

E

T
|
T

P

P

V

V

G

-

I

-

R

R

S

S

L

L

N
|
N

V

V

A

A

L

I

R

R

Q

Q

E

A

L

L

D

D

L

L

Y

Y

V

A

C

N

Q

I

R

R

P

P

V

V

R

R

W

Y

F

Y

T

-

G

G

V

Q

P

P

S

A

P

P

V

H

K

K

N

Y

P

A

G

D

D

R

V

V

D

D

M

M

V

V

I

I

F

F

R

R

E

E

N

N

S

T

E

E

D

D

I

V

Y
|
Y

A

A

G

G

V

I

E

E

W

W

K

P

A

H

G

D

S

S

P

P

E

E

A

A

E

A

K

R

V

I

I

R

K

R

F

F

L

L

T

A

E

E

M

F

G

G

V

-

K

-

I

I

R

S

F

I

T

R

E

E

N

D

C

A

G

G

I

I

G

G

I

V

K

K

P

P

V

I

S

S

L

R

E

F

G

A

T

T

K

R

R

R

L

L

V

M

R

E

K

R

A

A

L

L

Q

E

Y

W

A

A

V

L

D

R

N

N

D

G

R

N

D

T

S

V

V

V

T

T

F

I

V

M

H

H

K
|
K

G

G

N

N

I

I

M

M

K

K

F

Y

T

T

E

E

G

G

A

A

F

F

K

M

E

R

W

W

G

A

Y

Y

E

E

V

V

A

A

R

L

D

E

E

K

F

F

G

R

A

E

E

H

L

V

-

T

D

E

G

Q

G

E

P

V

W

Q

M

E

Q

K

F

Y

K

G

N

G

P

V

N

R

T

P

G

E

K

G

N

K

I

I

V

L

V

V

K

N

D

D

A

R

I
|
I

A

A

D
|
D

A
x
N

M

M

L

L

Q
|
Q

I

I

L

I

L

T

R
|
R

P

P

A

W

E

D

Y

Y

D

Q

V

V

I

I

A

V

T

A

L

P

N

N

L

L

N

N

G

G

D
|
D

Y

Y

L

I

S

S

D
|
D

A

A

L

A

A

S

A

A

E

L

V

V

G

G

I

I

G
|
G

I

M

A

A

P

A

G

G

A

M

N

N

L

M

S

G

D

D

T

G

V

I

A

A

M

V

F

A

E
|
E

A

P

T

V

H
|
H

G
|
G

T
|
T

A
|
A

P

P

K

K

Y
|
Y

A

A

G

G

Q

K

D

D

K

L

V
x
I

N
|
N

P

P

G

S

S

A

L

E

I

I

L

L

S

S

A

A

E

S

M

L

L

I

-

G

R

E

H

F

M

M

G

G

W

W

V

R

E

E

A

V

A

K

D

S

L

I

I

V

I

E

K

Y

G

A

T

I

E

R

G

K

A

A

I

V

A

Q

A

S

K

K

T

K

V

V

T

T

Y

Q

D
|
D

F

L

E

A

R
|
R

L

H

M

M

E

P

G

G

A

V

Q

Q

L

P

M

L

S

R

C

T

S

S

Q

E

F

Y

G

T

D

E

A

T

M

L

I

I

S

A

H

Y

M

I

active site: Y158 (= Y162), K225 (= K232), D279 (= D285), D303 (= D309), D307 (= D313)
binding calcium ion: D303 (= D309), D307 (= D313)
binding nadp nicotinamide-adenine-dinucleotide phosphate: P105 (= P104), L106 (= L105), T108 (= T107), N114 (= N117), I277 (= I283), N280 (≠ A286), Q283 (= Q289), Q284 (= Q290), R288 (= R294), G317 (= G323), E332 (= E338), H335 (= H341), G336 (= G342), T337 (= T343), A338 (= A344), Y341 (= Y347), I347 (≠ V353), N348 (= N354), D389 (= D394), R392 (= R397)

Query Sequence

>WP_011913426.1 NCBI__GCF_000013785.1:WP_011913426.1
MGYQKIQVPASGDKITVNADNTLNVPDNPIIPYIEGDGIGVDISPVMIKVVDAAVQKAYG
GKRKIAWMEIYAGEKATQVYDQDTWLPKETLEAVRDYVVSIKGPLTTPVGGGIRSLNVAL
RQELDLYVCQRPVRWFTGVPSPVKNPGDVDMVIFRENSEDIYAGVEWKAGSPEAEKVIKF
LTEEMGVKKIRFTENCGIGIKPVSLEGTKRLVRKALQYAVDNDRDSVTFVHKGNIMKFTE
GAFKEWGYEVARDEFGAELLDGGPWMQFKNPNTGKNIVVKDAIADAMLQQILLRPAEYDV
IATLNLNGDYLSDALAAEVGGIGIAPGANLSDTVAMFEATHGTAPKYAGQDKVNPGSLIL
SAEMMLRHMGWVEAADLIIKGTEGAIAAKTVTYDFERLMEGAQLMSCSQFGDAMISHM

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