SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_011830056.1 NCBI__GCF_000015725.1:WP_011830056.1 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)
75% identity, 100% coverage: 2:417/417 of query aligns to 3:418/418 of Q02NB5

query
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Q02NB5

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S115 (= S114) modified: Phosphoserine
T193 (≠ P192) modified: Phosphothreonine

6c0eA Crystal structure of isocitrate dehydrogenase from legionella pneumophila with bound NADPH with an alpha-ketoglutarate adduct
74% identity, 100% coverage: 2:417/417 of query aligns to 4:419/419 of 6c0eA

query
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6c0eA

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active site: Y163 (= Y161), K233 (= K231), D286 (= D284), D310 (= D308)
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 (= P103), L106 (= L104), T108 (= T106), S116 (= S114), N118 (= N116), R122 (= R120), R132 (= R130), R156 (= R154), N235 (= N233), I284 (= I282), Q291 (= Q289), R295 (= R293), D310 (= D308), I323 (= I321), E339 (= E337), H342 (= H340), G343 (= G341), T344 (= T342), A345 (= A343), K347 (= K345), Y348 (= Y346), V354 (= V352), N355 (= N353), Y394 (= Y392), D395 (= D393)
binding glycine: S23 (= S21), L24 (= L22), H25 (≠ N23)

4aj3A 3d structure of e. Coli isocitrate dehydrogenase in complex with isocitrate, calcium(ii) and NADP - the pseudo-michaelis complex (see paper)
72% identity, 100% coverage: 1:417/417 of query aligns to 1:416/416 of 4aj3A

query
sites
4aj3A

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M

M

active site: Y160 (= Y161), K230 (= K231), D283 (= D284), D307 (= D308), D311 (= D312)
binding calcium ion: D307 (= D308), D311 (= D312)
binding nadp nicotinamide-adenine-dinucleotide phosphate: P102 (= P103), L103 (= L104), T105 (= T106), N115 (= N116), I320 (= I321), E336 (= E337), H339 (= H340), G340 (= G341), T341 (= T342), A342 (= A343), Y345 (= Y346), V351 (= V352), N352 (= N353), Y391 (= Y392), D392 (= D393)

P08200 Isocitrate dehydrogenase [NADP]; IDH; IDP; NADP(+)-specific ICDH; Oxalosuccinate decarboxylase; EC 1.1.1.42 from Escherichia coli (strain K12) (see 9 papers)
72% identity, 100% coverage: 1:417/417 of query aligns to 1:416/416 of P08200

query
sites
P08200

M

M

Y

E

Q

S

H

K

I

V

K

V

V

V

P

P

A

A

D

Q

G

G

Q

K

K

K

I

I

T

T

V

L

N

Q

A

-

D

N

F

G

S

K

L

L

N

N

V

V

P

P

D

E

Q

N

P

P

I

I

P

P

F

Y

I

I

E

E

G

G

D

D

G

G

T

I

G

G

F

V

D

D

I

V

T

T

P

P

V

A

M

M

I

L

K

K

V

V

D

D

A

A

V

V

E

E

K

K

S

A

Y

Y

G

K

G

G

K

E

R

R

K

K

I

I

H

S

W

W

M

M

E

E

I

I

Y

Y

A

T

G

G

E

E

K

K

S

S

T

T

K

Q

V

V

Y

Y

G

G

P

Q

D

D

V

V

W

W

L

L

P

P

E

A

E

E

T

T

L

L

Q

D

V

L

L

I

K

R

E

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

L

L

R
|
R

P

P

I

V

Q

R

Y

Y

F

Y

E

Q

G

G

V

T

P

P

S

S

P

P

V

V

K
|
K

E

H

P

P

H

E

K

L

T

T

N

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

I

I

E

E

F

W

E

K

A

A

E

D

S

S

E

A

K

D

A

A

K

E

K

K

L

V

I

I

K

K

I

F

L

L

Q

R

D

E

E

E

F

M

G

G

V

V

K

K

I

I

R

R

F

F

P

P

A

E

T

H

S

C

G

G

I

I

G

G

I

I

K

K

P

P

V

C

S

S

R

E

E

E

G

G

T

T

E

K

R

R

L

L

V

V

R

R

K

A

A

A

I

I

Q

E

Y

Y

A

A

I

I

D

A

N

N

D

D

K

R

P

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

G

A

F

F

R
x
K

D

D

W

W

A

G

Y

Y

G

Q

L

L

A

A

Q

R

K

E

E

E

F

F

G

G

A

G

Q

E

P

L

I

I

D

D

G

G

P

P

W

W

C

L

K

K

F

V

K

K

N

N

P

P

K

N

T

T

G

G

K

K

E

E

I

I

T

V

V

I

K

K

D

D

S

V

I

I

A

A

D

D

A

A

F

F

L

L

Q

Q

I

I

L

L

R

R

P

P

A

A

E

E

Y

Y

S

D

V

V

I

I

A

A

T

C

L

M

N

N

L

L

N

N

G

G

D
|
D

Y

Y

V

I

S

S

D

D

A

A

L

L

A

A

Q

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

S

E

I

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

K

Q

D

D

Y

K

V

V

N
|
N

P

P

G

G

S

S

E

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

T

T

E

E

A

A

D

D

L

L

V

I

I

V

S

K

S

G

M

M

E

E

K

G

S

A

I

I

L

N

S

A

K

K

K

T

V

V

T

T

Y
|
Y

D

D

F

F

A

E

R
|
R

L

L

L

M

D

D

G

G

A

A

T

K

Q

L

V

L

S

K

C

C

S

S

G

E

F

F

G

G

Q

D

V

A

M

I

I

I

D

E

N

N

M

M

K100 (= K101) modified: N6-succinyllysine; mutation K->R,E: Abolishes enzymatic activity.
T104 (= T105) binding NADP(+)
S113 (= S114) 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 (= N116) binding substrate
R119 (= R120) binding substrate
R129 (= R130) binding substrate
K142 (= K143) modified: N6-acetyllysine
R153 (= R154) binding substrate
Y160 (= Y161) Critical for catalysis; mutation to F: Nearly abolishes enzyme activity. No significant effect on substrate affinity.
K230 (= K231) Critical for catalysis; mutation to M: Nearly abolishes enzyme activity and strongly reduces substrate affinity.
K242 (≠ R243) modified: N6-succinyllysine; mutation to E: Strongly impairs enzymatic activity.; mutation to R: Impairs enzymatic activity.
D307 (= D308) binding Mg(2+)
339:345 (vs. 340:346, 100% identical) binding NADP(+)
N352 (= N353) binding NADP(+)
Y391 (= Y392) binding NADP(+)
R395 (= R396) binding NADP(+)

4ajaA 3d structure of e. Coli isocitrate dehydrogenase in complex with isocitrate, calcium(ii) and thionadp (see paper)
73% identity, 99% coverage: 5:417/417 of query aligns to 4:415/415 of 4ajaA

query
sites
4ajaA

I

V

K

V

V

V

P

P

A

A

D

Q

G

G

Q

K

K

K

I

I

T

T

V

L

N

Q

A

-

D

N

F

G

S

K

L

L

N

N

V

V

P

P

D

E

Q

N

P

P

I

I

P

P

F

Y

I

I

E

E

G

G

D

D

G

G

T

I

G

G

F

V

D

D

I

V

T

T

P

P

V

A

M

M

I

L

K

K

V

V

D

D

A

A

V

V

E

E

K

K

S

A

Y

Y

G

K

G

G

K

E

R

R

K

K

I

I

H

S

W

W

M

M

E

E

I

I

Y

Y

A

T

G

G

E

E

K

K

S

S

T

T

K

Q

V

V

Y

Y

G

G

P

Q

D

D

V

V

W

W

L

L

P

P

E

A

E

E

T

T

L

L

Q

D

V

L

L

I

K

R

E

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

L

L

R

R

P

P

I

V

Q

R

Y

Y

F

Y

E

Q

G

G

V

T

P

P

S

S

P

P

V

V

K

K

E

H

P

P

H

E

K

L

T

T

N

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

I

I

E

E

F

W

E

K

A

A

E

D

S

S

E

A

K

D

A

A

K

E

K

K

L

V

I

I

K

K

I

F

L

L

Q

R

D

E

E

E

F

M

G

G

V

V

K

K

I

I

R

R

F

F

P

P

A

E

T

H

S

C

G

G

I

I

G

G

I

I

K

K

P

P

V

C

S

S

R

E

E

E

G

G

T

T

E

K

R

R

L

L

V

V

R

R

K

A

A

A

I

I

Q

E

Y

Y

A

A

I

I

D

A

N

N

D

D

K

R

P

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

G

A

F

F

R

K

D

D

W

W

A

G

Y

Y

G

Q

L

L

A

A

Q

R

K

E

E

E

F

F

G

G

A

G

Q

E

P

L

I

I

D

D

G

G

P

P

W

W

C

L

K

K

F

V

K

K

N

N

P

P

K

N

T

T

G

G

K

K

E

E

I

I

T

V

V

I

K

K

D

D

S

V

I

I

A

A

D
|
D

A

A

F

F

L

L

Q

Q

I

I

L

L

R

R

P

P

A

A

E

E

Y

Y

S

D

V

V

I

I

A

A

T

C

L

M

N

N

L

L

N

N

G

G

D
|
D

Y

Y

V

I

S

S

D
|
D

A

A

L

L

A

A

Q

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

S

E

I

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

K

Q

D

D

Y

K

V

V

N
|
N

P

P

G

G

S

S

E

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

T

T

E

E

A

A

D

D

L

L

V

I

I

V

S

K

S

G

M

M

E

E

K

G

S

A

I

I

L

N

S

A

K

K

K

T

V

V

T

T

Y
|
Y

D
|
D

F

F

A

E

R
|
R

L

L

L

M

D

D

G

G

A

A

T

K

Q

L

V

L

S

K

C

C

S

S

G

E

F

F

G

G

Q

D

V

A

M

I

I

I

D

E

N

N

M

M

active site: Y159 (= Y161), K229 (= K231), D282 (= D284), D306 (= D308), D310 (= D312)
binding calcium ion: D306 (= D308), D310 (= D312)
binding 7-thionicotinamide-adenine-dinucleotide phosphate: T103 (= T105), T104 (= T106), H338 (= H340), G339 (= G341), T340 (= T342), A341 (= A343), Y344 (= Y346), N351 (= N353), Y390 (= Y392), D391 (= D393), R394 (= R396)

1bl5A Isocitrate dehydrogenase from e. Coli single turnover laue structure of rate-limited product complex, 10 msec time resolution (see paper)
73% identity, 99% coverage: 5:417/417 of query aligns to 3:414/414 of 1bl5A

query
sites
1bl5A

I

V

K

V

V

V

P

P

A

A

D

Q

G

G

Q

K

K

K

I

I

T

T

V

L

N

Q

A

-

D

N

F

G

S

K

L

L

N

N

V

V

P

P

D

E

Q

N

P

P

I

I

P

P

F

Y

I

I

E

E

G

G

D

D

G

G

T

I

G

G

F

V

D

D

I

V

T

T

P

P

V

A

M

M

I

L

K

K

V

V

D

D

A

A

V

V

E

E

K

K

S

A

Y

Y

G

K

G

G

K

E

R

R

K

K

I

I

H

S

W

W

M

M

E

E

I

I

Y

Y

A

T

G

G

E

E

K

K

S

S

T

T

K

Q

V

V

Y

Y

G

G

P

Q

D

D

V

V

W

W

L

L

P

P

E

A

E

E

T

T

L

L

Q

D

V

L

L

I

K

R

E

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

L

L

R
|
R

P

P

I

V

Q

R

Y

Y

F

Y

E

Q

G

G

V

T

P

P

S

S

P

P

V

V

K

K

E

H

P

P

H

E

K

L

T

T

N

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

I

I

E

E

F

W

E

K

A

A

E

D

S

S

E

A

K

D

A

A

K

E

K

K

L

V

I

I

K

K

I

F

L

L

Q

R

D

E

E

E

F

M

G

G

V

V

K

K

I

I

R

R

F

F

P

P

A

E

T

H

S

C

G

G

I

I

G

G

I

I

K

K

P

P

V

C

S

S

R

E

E

E

G

G

T

T

E

K

R

R

L

L

V

V

R

R

K

A

A

A

I

I

Q

E

Y

Y

A

A

I

I

D

A

N

N

D

D

K

R

P

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

G

A

F

F

R

K

D

D

W

W

A

G

Y

Y

G

Q

L

L

A

A

Q

R

K

E

E

E

F

F

G

G

A

G

Q

E

P

L

I

I

D

D

G

G

P

P

W

W

C

L

K

K

F

V

K

K

N

N

P

P

K

N

T

T

G

G

K

K

E

E

I

I

T

V

V

I

K

K

D

D

S

V

I

I

A

A

D
|
D

A

A

F

F

L

L

Q

Q

I

I

L

L

R

R

P

P

A

A

E

E

Y

Y

S

D

V

V

I

I

A

A

T

C

L

M

N

N

L

L

N

N

G

G

D
|
D

Y

Y

V

I

S

S

D
|
D

A

A

L

L

A

A

Q

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

S

E

I

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

K

Q

D

D

Y

K

V

V

N
|
N

P

P

G

G

S

S

E

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

T

T

E

E

A

A

D

D

L

L

V

I

I

V

S

K

S

G

M

M

E

E

K

G

S

A

I

I

L

N

S

A

K

K

K

T

V

V

T

T

Y
|
Y

D

D

F

F

A

E

R

R

L

L

L

M

D

D

G

G

A

A

T

K

Q

L

V

L

S

K

C

C

S

S

G

E

F

F

G

G

Q

D

V

A

M

I

I

I

D

E

N

N

M

M

active site: Y158 (= Y161), K228 (= K231), D281 (= D284), D305 (= D308), D309 (= D312)
binding 2-oxoglutaric acid: S111 (= S114), N113 (= N116), R117 (= R120), R127 (= R130)
binding nadp nicotinamide-adenine-dinucleotide phosphate: H337 (= H340), G338 (= G341), A340 (= A343), Y343 (= Y346), N350 (= N353), Y389 (= Y392)

1ai3A Orbital steering in the catalytic power of enzymes: small structural changes with large catalytic consequences (see paper)
73% identity, 99% coverage: 5:417/417 of query aligns to 3:414/414 of 1ai3A

query
sites
1ai3A

I

V

K

V

V

V

P

P

A

A

D

Q

G

G

Q

K

K

K

I

I

T

T

V

L

N

Q

A

-

D

N

F

G

S

K

L

L

N

N

V

V

P

P

D

E

Q

N

P

P

I

I

P

P

F

Y

I

I

E

E

G

G

D

D

G

G

T
x
I

G

G

F

V

D

D

I

V

T

T

P

P

V

A

M

M

I

L

K

K

V

V

D

D

A

A

V

V

E

E

K

K

S

A

Y

Y

G

K

G

G

K

E

R

R

K

K

I

I

H

S

W

W

M

M

E

E

I

I

Y

Y

A

T

G

G

E

E

K

K

S

S

T

T

K

Q

V

V

Y

Y

G

G

P

Q

D

D

V

V

W

W

L

L

P

P

E

A

E

E

T

T

L

L

Q

D

V

L

L

I

K

R

E

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

L

L

R

R

P

P

I

V

Q

R

Y

Y

F

Y

E

Q

G

G

V

T

P

P

S

S

P

P

V

V

K

K

E

H

P

P

H

E

K

L

T

T

N

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

I

I

E

E

F

W

E

K

A

A

E

D

S

S

E

A

K

D

A

A

K

E

K

K

L

V

I

I

K

K

I

F

L

L

Q

R

D

E

E

E

F

M

G

G

V

V

K

K

I

I

R

R

F

F

P

P

A

E

T

H

S

C

G

G

I

I

G

G

I

I

K

K

P

P

V

C

S

S

R

E

E

E

G

G

T

T

E

K

R

R

L

L

V

V

R

R

K

A

A

A

I

I

Q

E

Y

Y

A

A

I

I

D

A

N

N

D

D

K

R

P

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

G

A

F

F

R

K

D

D

W

W

A

G

Y

Y

G

Q

L

L

A

A

Q

R

K

E

E

E

F

F

G

G

A

G

Q

E

P

L

I

I

D

D

G

G

P

P

W

W

C

L

K

K

F

V

K

K

N

N

P

P

K

N

T

T

G

G

K

K

E

E

I

I

T

V

V

I

K

K

D

D

S

V

I

I

A

A

D
|
D

A

A

F

F

L

L

Q

Q

I

I

L

L

R

R

P

P

A

A

E

E

Y

Y

S

D

V

V

I

I

A

A

T

C

L

M

N

N

L

L

N

N

G

G

D
|
D

Y

Y

V

I

S

S

D
|
D

A

A

L

L

A

A

Q

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

S

E

I

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

K

Q

D

D

Y

K

V
|
V

N
|
N

P

P

G

G

S

S

E

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

T

T

E

E

A

A

D

D

L

L

V

I

I

V

S

K

S

G

M

M

E

E

K

G

S

A

I

I

L

N

S

A

K

K

K

T

V

V

T

T

Y
|
Y

D
|
D

F

F

A

E

R
|
R

L

L

L

M

D

D

G

G

A

A

T

K

Q

L

V

L

S

K

C

C

S

S

G

E

F

F

G

G

Q

D

V

A

M

I

I

I

D

E

N

N

M

M

active site: Y158 (= Y161), K228 (= K231), D281 (= D284), D305 (= D308), D309 (= D312)
binding nicotinamide-(6-deamino-6-hydroxy-adenine)-dinucleotide phosphate: I35 (≠ T38), G99 (= G102), P100 (= P103), L101 (= L104), T102 (= T105), A335 (= A338), T336 (= T339), H337 (= H340), G338 (= G341), T339 (= T342), P341 (= P344), V349 (= V352), N350 (= N353), Y389 (= Y392), D390 (= D393), R393 (= R396)

1ai2A Isocitrate dehydrogenase complexed with isocitrate, NADP+, and calcium (flash-cooled) (see paper)
73% identity, 99% coverage: 5:417/417 of query aligns to 3:414/414 of 1ai2A

query
sites
1ai2A

I

V

K

V

V

V

P

P

A

A

D

Q

G

G

Q

K

K

K

I

I

T

T

V

L

N

Q

A

-

D

N

F

G

S

K

L

L

N

N

V

V

P

P

D

E

Q

N

P

P

I

I

P

P

F

Y

I

I

E

E

G

G

D

D

G

G

T
x
I

G

G

F

V

D

D

I

V

T

T

P

P

V

A

M

M

I

L

K

K

V

V

D

D

A

A

V

V

E

E

K

K

S

A

Y

Y

G

K

G

G

K

E

R

R

K

K

I

I

H

S

W

W

M

M

E

E

I

I

Y

Y

A

T

G

G

E

E

K

K

S

S

T

T

K

Q

V

V

Y

Y

G

G

P

Q

D

D

V

V

W

W

L

L

P

P

E

A

E

E

T

T

L

L

Q

D

V

L

L

I

K

R

E

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

L

L

R
|
R

P

P

I

V

Q

R

Y

Y

F

Y

E

Q

G

G

V

T

P

P

S

S

P

P

V

V

K

K

E

H

P

P

H

E

K

L

T

T

N

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

I

I

E

E

F

W

E

K

A

A

E

D

S

S

E

A

K

D

A

A

K

E

K

K

L

V

I

I

K

K

I

F

L

L

Q

R

D

E

E

E

F

M

G

G

V

V

K

K

I

I

R

R

F

F

P

P

A

E

T

H

S

C

G

G

I

I

G

G

I

I

K

K

P

P

V

C

S

S

R

E

E

E

G

G

T

T

E

K

R

R

L

L

V

V

R

R

K

A

A

A

I

I

Q

E

Y

Y

A

A

I

I

D

A

N

N

D

D

K

R

P

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

G

A

F

F

R

K

D

D

W

W

A

G

Y

Y

G

Q

L

L

A

A

Q

R

K

E

E

E

F

F

G

G

A

G

Q

E

P

L

I

I

D

D

G

G

P

P

W

W

C

L

K

K

F

V

K

K

N

N

P

P

K

N

T

T

G

G

K

K

E

E

I

I

T

V

V

I

K

K

D

D

S

V

I

I

A

A

D
|
D

A

A

F

F

L

L

Q

Q

I

I

L

L

R

R

P

P

A

A

E

E

Y

Y

S

D

V

V

I

I

A

A

T

C

L

M

N

N

L

L

N

N

G

G

D
|
D

Y

Y

V

I

S

S

D
|
D

A

A

L

L

A

A

Q

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

S

E

I

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

K

Q

D

D

Y

K

V
|
V

N
|
N

P

P

G

G

S

S

E

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

T

T

E

E

A

A

D

D

L

L

V

I

I

V

S

K

S

G

M

M

E

E

K

G

S

A

I

I

L

N

S

A

K

K

K

T

V

V

T

T

Y
|
Y

D
|
D

F

F

A

E

R
|
R

L

L

L

M

D

D

G

G

A

A

T

K

Q

L

V

L

S

K

C

C

S

S

G

E

F

F

G

G

Q

D

V

A

M

I

I

I

D

E

N

N

M

M

active site: Y158 (= Y161), K228 (= K231), D281 (= D284), D305 (= D308), D309 (= D312)
binding isocitrate calcium complex: S111 (= S114), N113 (= N116), R117 (= R120), R127 (= R130), Y158 (= Y161), D305 (= D308), D309 (= D312)
binding nadp nicotinamide-adenine-dinucleotide phosphate: I35 (≠ T38), L101 (= L104), T102 (= T105), T336 (= T339), H337 (= H340), G338 (= G341), T339 (= T342), A340 (= A343), P341 (= P344), Y343 (= Y346), V349 (= V352), N350 (= N353), Y389 (= Y392), D390 (= D393), R393 (= R396)

1hj6A Isocitrate dehydrogenase s113e mutant complexed with isopropylmalate, NADP+ and magnesium (flash-cooled) (see paper)
73% identity, 99% coverage: 5:417/417 of query aligns to 3:414/414 of 1hj6A

query
sites
1hj6A

I

V

K

V

V

V

P

P

A

A

D

Q

G

G

Q

K

K

K

I

I

T

T

V

L

N

Q

A

-

D

N

F

G

S

K

L

L

N

N

V

V

P

P

D

E

Q

N

P

P

I

I

P

P

F

Y

I

I

E

E

G

G

D

D

G

G

T

I

G

G

F

V

D

D

I

V

T

T

P

P

V

A

M

M

I

L

K

K

V

V

D

D

A

A

V

V

E

E

K

K

S

A

Y

Y

G

K

G

G

K

E

R

R

K

K

I

I

H

S

W

W

M

M

E

E

I

I

Y

Y

A

T

G

G

E

E

K

K

S

S

T

T

K

Q

V

V

Y

Y

G

G

P

Q

D

D

V

V

W

W

L

L

P

P

E

A

E

E

T

T

L

L

Q

D

V

L

L

I

K

R

E

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

L

L

R
|
R

P

P

I

V

Q

R

Y

Y

F

Y

E

Q

G

G

V

T

P

P

S

S

P

P

V

V

K

K

E

H

P

P

H

E

K

L

T

T

N

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

I

I

E

E

F

W

E

K

A

A

E

D

S

S

E

A

K

D

A

A

K

E

K

K

L

V

I

I

K

K

I

F

L

L

Q

R

D

E

E

E

F

M

G

G

V

V

K

K

I

I

R

R

F

F

P

P

A

E

T

H

S

C

G

G

I

I

G

G

I

I

K

K

P

P

V

C

S

S

R

E

E

E

G

G

T

T

E

K

R

R

L

L

V

V

R

R

K

A

A

A

I

I

Q

E

Y

Y

A

A

I

I

D

A

N

N

D

D

K

R

P

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

G

A

F

F

R

K

D

D

W

W

A

G

Y

Y

G

Q

L

L

A

A

Q

R

K

E

E

E

F

F

G

G

A

G

Q

E

P

L

I

I

D

D

G

G

P

P

W

W

C

L

K

K

F

V

K

K

N

N

P

P

K

N

T

T

G

G

K

K

E

E

I

I

T

V

V

I

K

K

D

D

S

V

I

I

A

A

D
|
D

A

A

F

F

L

L

Q

Q

I

I

L

L

R

R

P

P

A

A

E

E

Y

Y

S

D

V

V

I

I

A

A

T

C

L

M

N

N

L

L

N

N

G

G

D
|
D

Y

Y

V

I

S

S

D
|
D

A

A

L

L

A

A

Q

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

S

E

I

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

K

Q

D

D

Y

K

V
|
V

N
|
N

P

P

G

G

S

S

E

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

T

T

E

E

A

A

D

D

L

L

V

I

I

V

S

K

S

G

M

M

E

E

K

G

S

A

I

I

L

N

S

A

K

K

K

T

V

V

T

T

Y
|
Y

D
|
D

F

F

A

E

R

R

L

L

L

M

D

D

G

G

A

A

T

K

Q

L

V

L

S

K

C

C

S

S

G

E

F

F

G

G

Q

D

V

A

M

I

I

I

D

E

N

N

M

M

active site: Y158 (= Y161), K228 (= K231), D281 (= D284), D305 (= D308), D309 (= D312)
binding 3-isopropylmalic acid: E111 (≠ S114), R117 (= R120), R127 (= R130), R151 (= R154), Y158 (= Y161), D305 (= D308)
binding nadp nicotinamide-adenine-dinucleotide phosphate: P100 (= P103), L101 (= L104), T102 (= T105), N113 (= N116), I318 (= I321), G319 (= G322), H337 (= H340), G338 (= G341), T339 (= T342), A340 (= A343), Y343 (= Y346), V349 (= V352), N350 (= N353), Y389 (= Y392), D390 (= D393)

1idcA Isocitrate dehydrogenase from e.Coli (mutant k230m), steady-state intermediate complex determined by laue crystallography (see paper)
73% identity, 99% coverage: 5:417/417 of query aligns to 3:414/414 of 1idcA

query
sites
1idcA

I

V

K

V

V

V

P

P

A

A

D

Q

G

G

Q

K

K

K

I

I

T

T

V

L

N

Q

A

-

D

N

F

G

S

K

L

L

N

N

V

V

P

P

D

E

Q

N

P

P

I

I

P

P

F

Y

I

I

E

E

G

G

D

D

G

G

T

I

G

G

F

V

D

D

I

V

T

T

P

P

V

A

M

M

I

L

K

K

V

V

D

D

A

A

V

V

E

E

K

K

S

A

Y

Y

G

K

G

G

K

E

R

R

K

K

I

I

H

S

W

W

M

M

E

E

I

I

Y

Y

A

T

G

G

E

E

K

K

S

S

T

T

K

Q

V

V

Y

Y

G

G

P

Q

D

D

V

V

W

W

L

L

P

P

E

A

E

E

T

T

L

L

Q

D

V

L

L

I

K

R

E

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

L

L

R

R

P

P

I

V

Q

R

Y

Y

F

Y

E

Q

G

G

V

T

P

P

S

S

P

P

V

V

K

K

E

H

P

P

H

E

K

L

T

T

N

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

I

I

E

E

F

W

E

K

A

A

E

D

S

S

E

A

K

D

A

A

K

E

K

K

L

V

I

I

K

K

I

F

L

L

Q

R

D

E

E

E

F

M

G

G

V

V

K

K

I

I

R

R

F

F

P

P

A

E

T

H

S

C

G

G

I

I

G

G

I

I

K

K

P

P

V

C

S

S

R

E

E

E

G

G

T

T

E

K

R

R

L

L

V

V

R

R

K

A

A

A

I

I

Q

E

Y

Y

A

A

I

I

D

A

N

N

D

D

K

R

P

D

S

S

V

V

T

T

I

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

G

A

F

F

R

K

D

D

W

W

A

G

Y

Y

G

Q

L

L

A

A

Q

R

K

E

E

E

F

F

G

G

A

G

Q

E

P

L

I

I

D

D

G

G

P

P

W

W

C

L

K

K

F

V

K

K

N

N

P

P

K

N

T

T

G

G

K

K

E

E

I

I

T

V

V

I

K

K

D

D

S

V

I

I

A

A

D
|
D

A

A

F

F

L

L

Q

Q

I

I

L

L

R

R

P

P

A

A

E

E

Y

Y

S

D

V

V

I

I

A

A

T

C

L

M

N

N

L

L

N

N

G

G

D
|
D

Y

Y

V

I

S

S

D
|
D

A

A

L

L

A

A

Q

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

S

E

I

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

K

Q

D

D

Y

K

V

V

N

N

P

P

G

G

S

S

E

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

T

T

E

E

A

A

D

D

L

L

V

I

I

V

S

K

S

G

M

M

E

E

K

G

S

A

I

I

L

N

S

A

K

K

K

T

V

V

T

T

Y

Y

D

D

F

F

A

E

R

R

L

L

L

M

D

D

G

G

A

A

T

K

Q

L

V

L

S

K

C

C

S

S

G

E

F

F

G

G

Q

D

V

A

M

I

I

I

D

E

N

N

M

M

active site: Y158 (= Y161), M228 (≠ K231), D281 (= D284), D305 (= D308), D309 (= D312)
binding magnesium ion: D305 (= D308), D309 (= D312)
binding 2-oxalosuccinic acid: S111 (= S114), N113 (= N116), R117 (= R120), R151 (= R154), Y158 (= Y161)

4ajcA 3d structure of e. Coli isocitrate dehydrogenase k100m mutant in complex with alpha-ketoglutarate, calcium(ii) and adenine nucleotide phosphate (see paper)
73% identity, 99% coverage: 5:417/417 of query aligns to 4:415/415 of 4ajcA

query
sites
4ajcA

I

V

K

V

V

V

P

P

A

A

D

Q

G

G

Q

K

K

K

I

I

T

T

V

L

N

Q

A

-

D

N

F

G

S

K

L

L

N

N

V

V

P

P

D

E

Q

N

P

P

I

I

P

P

F

Y

I

I

E

E

G

G

D

D

G

G

T

I

G

G

F

V

D

D

I

V

T

T

P

P

V

A

M

M

I

L

K

K

V

V

D

D

A

A

V

V

E

E

K

K

S

A

Y

Y

G

K

G

G

K

E

R

R

K

K

I

I

H

S

W

W

M

M

E

E

I

I

Y

Y

A

T

G

G

E

E

K

K

S

S

T

T

K

Q

V

V

Y

Y

G

G

P

Q

D

D

V

V

W

W

L

L

P

P

E

A

E

E

T

T

L

L

Q

D

V

L

L

I

K

R

E

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

L

L

R

R

P

P

I

V

Q

R

Y

Y

F

Y

E

Q

G

G

V

T

P

P

S

S

P

P

V

V

K

K

E

H

P

P

H

E

K

L

T

T

N

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

I

I

E

E

F

W

E

K

A

A

E

D

S

S

E

A

K

D

A

A

K

E

K

K

L

V