SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing GFF1981 FitnessBrowser__psRCH2:GFF1981 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)
92% identity, 100% coverage: 1:418/418 of query aligns to 1:418/418 of Q02NB5

query
sites
Q02NB5

M

M

G

G

Y

Y

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Q

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K

I

I

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Q

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V

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P

S

A

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D

D

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A

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K

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Y

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D

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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
76% identity, 100% coverage: 1:418/418 of query aligns to 2:419/419 of 6c0eA

query
sites
6c0eA

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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)
77% identity, 99% coverage: 5:418/418 of query aligns to 2:414/414 of 1bl5A

query
sites
1bl5A

K

K

I

V

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V

V

V

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P

S

A

S

Q

G

G

D

K

K

K

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Q

A

-

D

N

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L

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Y

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S

L

L

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L

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Y

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G

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H

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P

G

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F

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G

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T

G

G

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K

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E

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P

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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)
77% identity, 99% coverage: 5:418/418 of query aligns to 2:414/414 of 1ai3A

query
sites
1ai3A

K

K

I

V

Q

V

V

V

P

P

S

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

N

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

Q

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

K

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

S

D

S

S

V

V

T

T

I

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

S

G

T

M

E

E

S

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)
77% identity, 99% coverage: 5:418/418 of query aligns to 2:414/414 of 1ai2A

query
sites
1ai2A

K

K

I

V

Q

V

V

V

P

P

S

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

N

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

Q

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

K

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

S

D

S

S

V

V

T

T

I

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

S

G

T

M

E

E

S

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)
77% identity, 99% coverage: 5:418/418 of query aligns to 3:415/415 of 4ajaA

query
sites
4ajaA

K

K

I

V

Q

V

V

V

P

P

S

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

N

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

Q

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

K

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

S

D

S

S

V

V

T

T

I

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

S

G

T

M

E

E

S

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)
77% identity, 99% coverage: 5:418/418 of query aligns to 4:416/416 of 4aj3A

query
sites
4aj3A

K

K

I

V

Q

V

V

V

P

P

S

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

N

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

Q

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

K

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

S

D

S

S

V

V

T

T

I

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

S

G

T

M

E

E

S

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(+)-dependent isocitric dehydrogenase; NADP(+)-specific ICDH; Oxalosuccinate decarboxylase; EC 1.1.1.42 from Escherichia coli (strain K12) (see 9 papers)
77% identity, 99% coverage: 5:418/418 of query aligns to 4:416/416 of P08200

query
sites
P08200

K

K

I

V

Q

V

V

V

P

P

S

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

N

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

Q

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

K

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

S

D

S

S

V

V

T

T

I

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

S

G

T

M

E

E

S

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 D-threo-isocitrate; 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 D-threo-isocitrate
R119 (= R121) binding D-threo-isocitrate
R129 (= R131) binding D-threo-isocitrate
K142 (= K144) modified: N6-acetyllysine
R153 (= R155) binding D-threo-isocitrate
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+); binding Mn(2+)
D311 (= D313) binding Mn(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)
77% identity, 99% coverage: 5:418/418 of query aligns to 2:414/414 of 1hj6A

query
sites
1hj6A

K

K

I

V

Q

V

V

V

P

P

S

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

N

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

Q

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

K

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

S

D

S

S

V

V

T

T

I

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

S

G

T

M

E

E

S

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)

4ajcA 3d structure of e. Coli isocitrate dehydrogenase k100m mutant in complex with alpha-ketoglutarate, calcium(ii) and adenine nucleotide phosphate (see paper)
77% identity, 99% coverage: 5:418/418 of query aligns to 3:415/415 of 4ajcA

query
sites
4ajcA

K

K

I

V

Q

V

V

V

P

P

S

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

N

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

Q

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

K

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

S

D

S

S

V

V

T

T

I

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

S

G

T

M

E

E

S

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)
77% identity, 99% coverage: 5:418/418 of query aligns to 3:415/415 of 1cw4A

query
sites
1cw4A

K

K

I

V

Q

V

V

V

P

P

S

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

N

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

Q

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

K

H

P

P

G

E

D

L

V

T

D

D

M

M