SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_011974516.1 NCBI__GCF_000017145.1:WP_011974516.1 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)

7rbxC Crystal structure of isocitrate lyase and phosphorylmutase:isocitrate lyase from brucella melitensis biovar abortus 2308 bound to itaconic acid (see paper)
93% identity, 99% coverage: 2:426/429 of query aligns to 1:425/425 of 7rbxC

query
sites
7rbxC

T

T

D

D

F

F

Y

Y

K

S

L

L

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I

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P

N

S

A

A

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E

K

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E

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M

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G

A

A

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L

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W

K

K

L

L

I

I

H

H

E

E

D

D

F

F

V

V

N

N

A

A

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L

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G

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A

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L

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S

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G

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N

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M

M

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V

R

R

A

A

G

G

L

L

K

K

A

A

I

I

Y

Y

L

L

S

S

G

G

W

W

Q

Q

V

V

A

A

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D

A

A

N

N

T

T

A

A

S

S

A

A

M

M

Y

Y

P

P

D

D

Q

Q

S

S

L

L

Y

Y

P

P

A

A

N

N

A

A

A

G

P

P

E

E

L

L

A

A

K

K

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R

I

I

N

N

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L

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A

A

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I

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A

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K

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G

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L

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S

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T

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I

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Y

Y

A

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Y

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C

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M

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E

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F

F

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K

A

A

Y

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P

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G

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K

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L

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A

Y

Y

N

N

C

C

S
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S

P

P

S
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S

F

F

N

N

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K

N

N

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L

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D

A

A

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T

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Y

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Y

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G

Y

Y

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T

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T

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E

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P

P

binding 2-methylidenebutanedioic acid: C184 (= C185), H186 (= H187), R221 (= R222), S310 (= S311), S312 (= S313), T342 (= T343)

6lrtA Crystal structure of isocitrate lyase (caur_3889) from chloroflexus aurantiacus in complex with isocitrate and manganese ion
74% identity, 97% coverage: 10:424/429 of query aligns to 15:423/423 of 6lrtA

query
sites
6lrtA

N

N

A

T

P

P

E

-

G

-

R

R

F

F

D

A

G

G

I

I

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E

E

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D

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Y

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R

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G

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V

E

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I

I

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E

Y

Y

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L

L

A

A

E

R

M

M

G

G

A

A

N

E

R

R

L

L

W

W

K

N

L

L

I

L

H

H

E

T

E

E

D

P

F

Y

V

I

N

N

A

A

L

L

G

G

A

A

L

L

S

T

G

G

N

N

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Q

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A

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M

Q

Q

M

Q

V

V

R

K

A

A

G

G

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K

A

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Y

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S

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G

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W

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Q

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A

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D

A

A

N

N

T

L

A

A

S

G

A

Q

M

M

Y

Y

P

P

D
|
D

Q

Q

S

S

L

L

Y

Y

P

P

A

A

N

N

A

S

A

G

P

P

E

Q

L

L

A

V

K

R

R

N

I

I

N

N

R

N

T

A

L

L

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R

R

R

A

A

D

D

Q

Q

I

I

E

Y

T

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A

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E

E

G

G

K

R

G

-

L

-

S

N

V

D

D

I

T

Y

W

W

F

F

A

A

P

P

I

I

V

V

A

A

D
|
D

A

A

E

E

A

A

G

G

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F

G

G

P

P

L

L

N

N

A

V

F

F

E

E

I

I

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A

A

F

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Y

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E

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D

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K

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C

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L

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A

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H

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N

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A

A

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L

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A

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A

-

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-

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R

T

T

V

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E

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A

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C

A

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I

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L

N

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E

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A

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N

Y

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T

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E

H

E

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E

Q

Q

F

F

binding manganese (ii) ion: D104 (= D101), D148 (= D147), K184 (= K183)

7cmyC Isocitrate lyase from bacillus cereus atcc 14579 in complex with magnessium ion, glyoxylate, and succinate
69% identity, 96% coverage: 15:424/429 of query aligns to 17:417/417 of 7cmyC

query
sites
7cmyC

R

R

F

W

D

E

G

G

I

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R

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P

Y

Y

S

S

A

A

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E

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D

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G

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I

I

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M

R

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A

A

N

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L

L

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W

K

T

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I

L

H

H

E

T

E

E

D

D

F

Y

V

I

N

N

A

A

L

L

G

G

A

A

L

L

S

T

G

G

N

N

Q

Q

A

A

M

M

Q

Q

M

Q

V

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K

A

A

G

G

L

L

K

K

A

A

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I

Y

Y

L

L

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S

G

G

W

W

Q

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V

V

A

A

D

D

A

A

N

N

T

L

A

S

S

G

A

H

M

M

Y

Y

P

P

D
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D

Q

Q

S

S

L

L

Y

Y

P

P

A

A

N

N

A

S

A

V

P

P

E

A

L

V

A

V

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K

R

R

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I

N

N

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L

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R

A

A

D

D

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I

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E

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A

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E

E

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G

K

-

G

-

L

-

S

S

V

D

D

D

T

T

-

D

W

Y

F

F

A

V

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P

I

I

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V

A

A

D
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D

A

A

E

E

A

A

G

G

F

F

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G

P

Q

L

L

N

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F

F

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A

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F

E

E

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D

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L

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K

K

K

C

C

G

G

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H

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L

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G

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K

V

V

L

L

I

L

P

P

T

T

A

Q

A

T

H

A

I

V

R

R

N

N

L

L

N

I

A

S

A

A

R

R

L

L

A

A

D

D

V

V

M

M

G

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L

I

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I

I

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A

A

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R

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T

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D

A

A

E

D

A

A

K

D

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S

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D

I

I

D

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E

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R

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D

D

R

K

P

A

F

F

V

-

D

-

I

I

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T

A

G

G

E

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T

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P

E

E

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G

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F

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Y

Q

R

V

T

R

N

N

A

G

G

I

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E

D

P

Q

C

A

I

I

A

A

R

R

A

G

I

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A

A

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Y

A

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H

Y

C

A

D

D

L

L

I

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W

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C

C

E

E

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E

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P

D

N

L

L

E

E

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D

A

A

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K

R

F

F

A

A

E

D

G

A

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I

H

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K

K

A

E

Y

H

P

P

G

G

K

K

L

L

A

A

Y

Y

N

N

C

C

S

S

P

P

S

S

F

F

N

N

W

W

K

K

K

Q

N

K

L

L

D

-

A

-

T

-

I

-

A

A

K

S

F

F

Q

Q

R

K

E

E

L

I

G

A

A

S

M

Y

G

G

Y

Y

K

K

F

F

Q

Q

F

F

I

V

T

T

L

L

A

A

G

G

F

F

H

H

Q

S

L

L

N

N

Y

Y

G

G

M

M

F

F

E

E

L

L

A

A

R

R

G

G

Y

Y

K

K

D

E

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Q

G

M

M

A

A

Y

Y

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S

E

E

L

L

Q

Q

E

Q

A

A

E

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F

A

A

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E

A

K

N

H

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G

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A

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K

R

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Q

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R

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E

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G

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G

Y

Y

F

F

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D

A

E

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A

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I

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A

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K

E

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E

E

H

E

D

A

Q

Q

F

F

binding magnesium ion: D103 (= D101), D147 (= D147), K183 (= K183)

6c4aA Crystal structure of 3-nitropropionate modified isocitrate lyase from mycobacterium tuberculosis with pyruvate (see paper)
68% identity, 96% coverage: 15:424/429 of query aligns to 23:428/428 of 6c4aA

query
sites
6c4aA

R

R

F

W

D

K

G

D

I

V

E

T

R

R

P

T

Y

Y

S

S

A

A

E

E

D

D

V

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K

V

R

A

L

L

R

Q

G

G

S

S

V

V

E

V

I

E

R

E

Y

H

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T

L

L

A

A

E

R

M

R

G

G

A

A

N

E

R

V

L

L

W

W

K

E

L

Q

I

L

H

H

E

D

E

L

D

E

F

W

V

V

N

N

A

A

L

L

G

G

A

A

L

L

S

T

G

G

N

N

Q

M

A

A

M

V

Q

Q

M

Q

V

V

R

R

A

A

G

G

L

L

K

K

A

A

I

I

Y
|
Y

L

L

S
|
S

G
|
G

W
|
W

Q

Q

V

V

A

A

A

G

D

D

A

A

N

N

T

L

A

S

S

G

A

H

M

T

Y

Y

P

P

D
|
D

Q

Q

S

S

L

L

Y

Y

P

P

A

A

N

N

A

S

A

V

P

P

E

Q

L

V

A

V

K

R

R

R

I

I

N

N

R

N

T

A

L

L

Q

Q

R

R

A

A

D

D

Q

Q

I

I

E

A

T

K

A

I

E

E

G

G

K

D

G

-

L

T

S

S

V

V

D

E

T

N

W

W

F

L

A

A

P

P

I

I

V

V

A

A

D
|
D

A

G

E
|
E

A

A

G

G

F

F

G

G

P

A

L

L

N

N

A

V

F

Y

E

E

I

L

M

Q

K

K

A

A

F

L

I

I

E

A

A

A

G

G

A

V

A

A

G

G

V

S

H
|
H

Y

W

E
|
E

D

D

Q

Q

L

L

A

A

S

S

E

E

K

K

C
|
C

G

G

H
|
H

L

L

G

G

K

K

V

V

L

L

I

I

P

P

T

T

A

Q

H

H

I

I

R

R

N

T

L

L

N

T

A

S

A

A

R

R

L

L

A

A

D

D

V

V

M

A

G

D

T

V

P

P

T

T

L

V

V

V

I

I

A

A

R
|
R

T

T

D

D

A

A

E

E

A

A

K

T

L

L

L

I

T

T

S

S

D

D

I

V

D

D

E

E

R

R

D

D

R

Q

P

P

F

F

V

-

D

-

I

I

D

T

A

G

G

E

R

R

T

T

V

R

E

E

G

G

F

F

Y

Y

Q

R

V

T

R

K

N

N

G

G

I

I

E

E

P

P

C

C

I

I

A

A

R

R

A

A

I

K

A

A

Y

Y

A
|
A

P

P

H

F

C
x
A

D

D

L

L

I

I

W
|
W

C

M

E
|
E

T

T

S

G

K

T

P

P

D

D

L

L

E

E

Q

A

A

A

R

R

K

Q

F

F

A

S

E

E

G

A

V

V

H

K

K

A

A

E

Y

Y

P

P

G

D

K
x
Q

L

M

L

L

A

A

Y

Y

N

N

C

C

S
|
S

P

P

S
|
S

F

F

N

N

W

W

K

K

N

H

L

L

D

D

A

A

T

T

I

I

A

A

K

K

F

F

Q

Q

R

K

E

E

L

L

G

A

A

A

M

M

G

G

Y

F

K

K

F

F

Q

Q

F

F

I

I

T
|
T

L

L

A

A

G

G

F

F

H

H

Q

A

L

L

N

N

Y
|
Y

G
x
S

M

M

F

F

E

D

L

L

A

A

R

Y

G

G

Y

Y

K

A

D

Q

R

N

Q

Q

M

M

A

S

A

A

Y

Y

S

V

E

E

L

L

Q

Q

E

E

A
x
R

E

E

F

F

A

A

E

E

A

E

N

R

G

G

Y

Y

T

T

A

A

T

T

K

K

H

H

Q

Q

R

R

E

E

V

V

G

G

T

A

G

G

Y

Y

F

F

D

D

A

R

V

I

S

A

V

T

A

T

I

V

T

-

G

D

G

P

Q

N

S

S

T

T

A

A

M

L

K

T

E

G

S

S

T

T

E

E

H

E

D

G

Q

Q

F

F

active site: Y90 (= Y82), D109 (= D101), D154 (= D147), E156 (= E149), H181 (= H174), E183 (= E176), C192 (= C185), H194 (= H187), R229 (= R222), E286 (= E281), Q309 (≠ K304), S316 (= S311), S318 (= S313)
binding 3-nitropropanoic acid: Y357 (= Y352), S358 (≠ G353), R380 (≠ A375)
binding magnesium ion: A277 (= A272), A280 (≠ C275), Q309 (≠ K304)
binding pyruvic acid: Y90 (= Y82), S92 (= S84), G93 (= G85), W94 (= W86), D154 (= D147), C192 (= C185), R229 (= R222), W284 (= W279), T348 (= T343)

P9WKK7 Isocitrate lyase; ICL; Isocitrase; Isocitratase; EC 4.1.3.1 from Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) (see 2 papers)
68% identity, 96% coverage: 15:424/429 of query aligns to 22:427/428 of P9WKK7

query
sites
P9WKK7

R

R

F

W

D

K

G

D

I

V

E

T

R

R

P

T

Y

Y

S

S

A

A

E

E

D

D

V

V

K

V

R

A

L

L

R

Q

G

G

S

S

V

V

E

V

I

E

R

E

Y

H

S

T

L

L

A

A

E

R

M

R

G

G

A

A

N

E

R

V

L

L

W

W

K

E

L

Q

I

L

H

H

E

D

E

L

D

E

F

W

V

V

N

N

A

A

L

L

G

G

A

A

L

L

S

T

G

G

N

N

Q

M

A

A

M

V

Q

Q

M

Q

V

V

R

R

A

A

G

G

L

L

K

K

A

A

I

I

Y

Y

L

L

S
|
S

G
|
G

W
|
W

Q

Q

V

V

A

A

A

G

D

D

A

A

N

N

T

L

A

S

S

G

A

H

M

T

Y

Y

P

P

D

D

Q

Q

S

S

L

L

Y

Y

P

P

A

A

N

N

A

S

A

V

P

P

E

Q

L

V

A

V

K

R

R

R

I

I

N

N

R

N

T

A

L

L

Q

Q

R

R

A

A

D

D

Q

Q

I

I

E

A

T

K

A

I

E

E

G

G

K

D

G

-

L

T

S

S

V

V

D

E

T

N

W

W

F

L

A

A

P

P

I

I

V

V

A

A

D
|
D

A

G

E

E

A

A

G

G

F

F

G

G

P

A

L

L

N

N

A

V

F

Y

E

E

I

L

M

Q

K

K

A

A

F

L

I

I

E

A

A

A

G

G

A

V

A

A

G

G

V

S

H

H

Y

W

E

E

D

D

Q

Q

L

L

A

A

S

S

E

E

K

K

C
|
C

G
|
G

H
|
H

L

L

G

G

K

K

V

V

L

L

I

I

P

P

T

T

A

Q

H

H

I

I

R

R

N

T

L

L

N

T

A

S

A

A

R

R

L

L

A

A

D

D

V

V

M

A

G

D

T

V

P

P

T

T

L

V

V

V

I

I

A

A

R
|
R

T

T

D

D

A

A

E

E

A

A

K

T

L

L

L

I

T

T

S

S

D

D

I

V

D

D

E

E

R

R

D

D

R

Q

P

P

F

F

V

-

D

-

I

I

D

T

A

G

G

E

R

R

T

T

V

R

E

E

G

G

F

F

Y

Y

Q

R

V

T

R

K

N

N

G

G

I

I

E

E

P

P

C

C

I

I

A

A

R

R

A

A

I

K

A

A

Y

Y

A

A

P

P

H

F

C

A

D

D

L

L

I

I

W

W

C

M

E

E

T

T

S

G

K

T

P

P

D

D

L

L

E

E

Q

A

A

A

R

R

K

Q

F

F

A

S

E

E

G

A

V

V

H

K

K

A

A

E

Y

Y

P

P

G

D

K

Q

L

M

L

L

A

A

Y

Y

N
|
N

C
|
C

S
|
S

P
|
P

S
|
S

F

F

N

N

W

W

K

K

N

H

L

L

D

D

A

A

T

T

I

I

A

A

K

K

F

F

Q

Q

R
x
K

E

E

L

L

G

A

A

A

M

M

G

G

Y

F

K

K

F

F

Q

Q

F

F

I

I

T
|
T

L

L

A

A

G

G

F

F

H

H

Q

A

L

L

N

N

Y

Y

G

S

M

M

F

F

E

D

L

L

A

A

R

Y

G

G

Y

Y

K

A

D

Q

R

N

Q

Q

M

M

A

S

A

A

Y

Y

S

V

E

E

L

L

Q

Q

E

E

A

R

E

E

F

F

A

A

E

E

A

E

N

R

G

G

Y

Y

T

T

A

A

T

T

K

K

H

H

Q

Q

R

R

E

E

V

V

G

G

T

A

G

G

Y

Y

F

F

D

D

A

R

V

I

S

A

V

T

A

T

I

V

T

-

G

D

G

P

Q

N

S

S

T

T

A

A

M

L

K

T

E

G

S

S

T

T

E

E

H

E

D

G

Q

Q

F

F

SGW 91:93 (= SGW 84:86) binding substrate
D153 (= D147) binding Mg(2+)
C191 (= C185) mutation to S: Adopts a conformation almost identical to the wild-type.
GH 192:193 (= GH 186:187) binding substrate
R228 (= R222) binding substrate
NCSPS 313:317 (= NCSPS 309:313) binding substrate
K334 (≠ R330) modified: Isoglutamyl lysine isopeptide (Lys-Gln) (interchain with Q-Cter in protein Pup)
T347 (= T343) binding substrate

7rb1A Isocitrate lyase-1 from mycobacterium tuberculosis covalently modified by 5-descarboxy-5-nitro-d-isocitric acid (see paper)
68% identity, 96% coverage: 15:424/429 of query aligns to 22:427/427 of 7rb1A

query
sites
7rb1A

R

R

F

W

D

K

G

D

I

V

E

T

R

R

P

T

Y

Y

S

S

A

A

E

E

D

D

V

V

K

V

R

A

L

L

R

Q

G

G

S

S

V

V

E

V

I

E

R

E

Y

H

S

T

L

L

A

A

E

R

M

R

G

G

A

A

N

E

R

V

L

L

W

W

K

E

L

Q

I

L

H

H

E

D

E

L

D

E

F

W

V

V

N

N

A

A

L

L

G

G

A

A

L

L

S

T

G

G

N

N

Q

M

A

A

M

V

Q

Q

M

Q

V

V

R

R

A

A

G

G

L

L

K

K

A

A

I

I

Y
|
Y

L

L

S
|
S

G

G

W
|
W

Q

Q

V

V

A

A

A

G

D

D

A

A

N

N

T

L

A

S

S

G

A

H

M

T

Y

Y

P

P

D

D

Q

Q

S

S

L

L

Y

Y

P

P

A

A

N

N

A

S

A

V

P

P

E

Q

L

V

A

V

K

R

R

R

I

I

N

N

R

N

T

A

L

L

Q

Q

R

R

A

A

D

D

Q

Q

I

I

E

A

T

K

A

I

E

E

G

G

K

D

G

-

L

T

S

S

V

V

D

E

T

N

W

W

F

L

A

A

P

P

I

I

V

V

A

A

D
|
D

A

G

E

E

A

A

G

G

F

F

G

G

P

A

L

L

N

N

A

V

F

Y

E

E

I

L

M

Q

K

K

A

A

F

L

I

I

E

A

A

A

G

G

A

V

A

A

G

G

V

S

H

H

Y

W

E

E

D

D

Q

Q

L

L

A

A

S

S

E

E

K

K

C
|
C

G
|
G

H
|
H

L

L

G

G

K

K

V

V

L

L

I

I

P

P

T

T

A

Q

H

H

I

I

R

R

N

T

L

L

N

T

A

S

A

A

R

R

L

L

A

A

D

D

V

V

M

A

G

D

T

V

P

P

T

T

L

V

V

V

I

I

A

A

R
|
R

T

T

D

D

A

A

E

E

A

A

K

T

L

L

L

I

T

T

S

S

D

D

I

V

D

D

E

E

R

R

D

D

R

Q

P

P

F

F

V

-

D

-

I

I

D

T

A

G

G

E

R

R

T

T

V

R

E

E

G

G

F

F

Y

Y

Q

R

V

T

R

K

N

N

G

G

I

I

E

E

P

P

C

C

I

I

A

A

R

R

A

A

I

K

A

A

Y

Y

A
|
A

P

P

H

F

C
x
A

D

D

L

L

I

I

W

W

C

M

E

E

T

T

S

G

K

T

P

P

D

D

L

L

E

E

Q

A

A

A

R

R

K

Q

F

F

A

S

E

E

G

A

V

V

H

K

K

A

A

E

Y

Y

P

P

G

D

K
x
Q

L

M

L

L

A

A

Y

Y

N

N

C

C

S
|
S

P

P

S
|
S

F

F

N

N

W

W

K

K

N

H

L

L

D

D

A

A

T

T

I

I

A

A

K

K

F

F

Q

Q

R

K

E

E

L

L

G

A

A

A

M

M

G

G

Y

F

K

K

F

F

Q

Q

F

F

I

I

T
|
T

L

L

A

A

G

G

F

F

H

H

Q

A

L

L

N

N

Y

Y

G

S

M

M

F

F

E

D

L

L

A

A

R

Y

G

G

Y

Y

K

A

D

Q

R

N

Q

Q

M

M

A

S

A

A

Y

Y

S

V

E

E

L

L

Q

Q

E

E

A

R

E

E

F

F

A

A

E

E

A

E

N

R

G

G

Y

Y

T

T

A

A

T

T

K

K

H

H

Q

Q

R

R

E

E

V

V

G

G

T

A

G

G

Y

Y

F

F

D

D

A

R

V

I

S

A

V

T

A

T

I

V

T

-

G

D

G

P

Q

N

S

S

T

T

A

A

M

L

K

T

E

G

S

S

T

T

E

E

H

E

D

G

Q

Q

F

F

binding dihydroxyacetic acid: Y89 (= Y82), S91 (= S84), W93 (= W86), D153 (= D147), R228 (= R222), T347 (= T343)
binding (3E)-3-(hydroxyimino)propanoic acid: C191 (= C185), G192 (= G186), H193 (= H187), R228 (= R222), S315 (= S311), S317 (= S313), T347 (= T343)
binding magnesium ion: A276 (= A272), A279 (≠ C275), Q308 (≠ K304)

6wsiA Intact cis-2,3-epoxysuccinic acid bound to isocitrate lyase-1 from mycobacterium tuberculosis (see paper)
68% identity, 96% coverage: 15:424/429 of query aligns to 22:427/427 of 6wsiA

query
sites
6wsiA

R

R

F

W

D

K

G

D

I

V

E

T

R

R

P

T

Y

Y

S

S

A

A

E

E

D

D

V

V

K

V

R

A

L

L

R

Q

G

G

S

S

V

V

E

V

I

E

R

E

Y

H

S

T

L

L

A

A

E

R

M

R

G

G

A

A

N

E

R

V

L

L

W

W

K

E

L

Q

I

L

H

H

E

D

E

L

D

E

F

W

V

V

N

N

A

A

L

L

G

G

A

A

L

L

S

T

G

G

N

N

Q

M

A

A

M

V

Q

Q

M

Q

V

V

R

R

A

A

G

G

L

L

K

K

A

A

I

I

Y
|
Y

L

L

S

S

G

G

W

W

Q

Q

V

V

A

A

A

G

D

D

A

A

N

N

T

L

A

S

S

G

A

H

M

T

Y

Y

P

P

D
|
D

Q

Q

S

S

L

L

Y

Y

P

P

A

A

N

N

A

S

A

V

P

P

E

Q

L

V

A

V

K

R

R

R

I

I

N

N

R

N

T

A

L

L

Q

Q

R

R

A

A

D

D

Q

Q

I

I

E

A

T

K

A

I

E

E

G

G

K

D

G

-

L

T

S

S

V

V

D

E

T

N

W

W

F

L

A

A

P

P

I

I

V

V

A

A

D
|
D

A

G

E
|
E

A

A

G

G

F

F

G

G

P

A

L

L

N

N

A

V

F

Y

E

E

I

L

M

Q

K

K

A

A

F

L

I

I

E

A

A

A

G

G

A

V

A

A

G

G

V

S

H
|
H

Y

W

E
|
E

D

D

Q

Q

L

L

A

A

S

S

E

E

K

K

C
|
C

G
|
G

H
|
H

L

L

G

G

K

K

V

V

L

L

I

I

P

P

T

T

A

Q

H

H

I

I

R

R

N

T

L

L

N

T

A

S

A

A

R

R

L

L

A

A

D

D

V

V

M

A

G

D

T

V

P

P

T

T

L

V

V

V

I

I

A

A

R
|
R

T

T

D

D

A

A

E

E

A

A

K

T

L

L

L

I

T

T

S

S

D

D

I

V

D

D

E

E

R

R

D

D

R

Q

P

P

F

F

V

-

D

-

I

I

D

T

A

G

G

E

R

R

T

T

V

R

E

E

G

G

F

F

Y

Y

Q

R

V

T

R

K

N

N

G

G

I

I

E

E

P

P

C

C

I

I

A

A

R

R

A

A

I

K

A

A

Y

Y

A
|
A

P

P

H

F

C
x
A

D

D

L

L

I

I

W

W

C

M

E
|
E

T

T

S

G

K

T

P

P

D

D

L

L

E

E

Q

A

A

A

R

R

K

Q

F

F

A

S

E

E

G

A

V

V

H

K

K

A

A

E

Y

Y

P

P

G

D

K
x
Q

L

M

L

L

A

A

Y

Y

N
|
N

C

C

S
|
S

P

P

S
|
S

F

F

N

N

W

W

K

K

N

H

L

L

D

D

A

A

T

T

I

I

A

A

K

K

F

F

Q

Q

R

K

E

E

L

L

G

A

A

A

M

M

G

G

Y

F

K

K

F

F

Q

Q

F

F

I

I

T
|
T

L

L

A

A

G

G

F

F

H

H

Q

A

L

L

N

N

Y

Y

G

S

M

M

F

F

E

D

L

L

A

A

R

Y

G

G

Y

Y

K

A

D

Q

R

N

Q

Q

M

M

A

S

A

A

Y

Y

S

V

E

E

L

L

Q

Q

E

E

A

R

E

E

F

F

A

A

E

E

A

E

N

R

G

G

Y

Y

T

T

A

A

T

T

K

K

H

H

Q

Q

R

R

E

E

V

V

G

G

T

A

G

G

Y

Y

F

F

D

D

A

R

V

I

S

A

V

T

A

T

I

V

T

-

G

D

G

P

Q

N

S

S

T

T

A

A

M

L

K

T

E

G

S

S

T

T

E

E

H

E

D

G

Q

Q

F

F

active site: Y89 (= Y82), D108 (= D101), D153 (= D147), E155 (= E149), H180 (= H174), E182 (= E176), C191 (= C185), H193 (= H187), R228 (= R222), E285 (= E281), Q308 (≠ K304), S315 (= S311), S317 (= S313)
binding magnesium ion: A276 (= A272), A279 (≠ C275), Q308 (≠ K304)
binding (2R,3S)-oxirane-2,3-dicarboxylic acid: C191 (= C185), G192 (= G186), H193 (= H187), R228 (= R222), E285 (= E281), N313 (= N309), S315 (= S311), S317 (= S313), T347 (= T343)

6vb9A Covalent adduct of cis-2,3-epoxysuccinic acid with isocitrate lyase-1 from mycobacterium tuberculosis (see paper)
68% identity, 96% coverage: 15:424/429 of query aligns to 22:427/427 of 6vb9A

query
sites
6vb9A

R

R

F

W

D

K

G

D

I

V

E

T

R

R

P

T

Y

Y

S

S

A

A

E

E

D

D

V

V

K

V

R

A

L

L

R

Q

G

G

S

S

V

V

E

V

I

E

R

E

Y

H

S

T

L

L

A

A

E

R

M

R

G

G

A

A

N

E

R

V

L

L

W

W

K

E

L

Q

I

L

H

H

E

D

E

L

D

E

F

W

V

V

N

N

A

A

L

L

G

G

A

A

L

L

S

T

G

G

N

N

Q

M

A

A

M

V

Q

Q

M

Q

V

V

R

R

A

A

G

G

L

L

K

K

A

A

I

I

Y
|
Y

L

L

S
|
S

G
|
G

W
|
W

Q

Q

V

V

A

A

A

G

D

D

A

A

N

N

T

L

A

S

S

G

A

H

M

T

Y

Y

P

P

D
|
D

Q

Q

S

S

L

L

Y

Y

P

P

A

A

N

N

A

S

A

V

P

P

E

Q

L

V

A

V

K

R

R

R

I

I

N

N

R

N

T

A

L

L

Q

Q

R

R

A

A

D

D

Q

Q

I

I

E

A

T

K

A

I

E

E

G

G

K

D

G

-

L

T

S

S

V

V

D

E

T

N

W

W

F

L

A

A

P

P

I

I

V

V

A

A

D
|
D

A

G

E
|
E

A

A

G

G

F

F

G

G

P

A

L

L

N

N

A

V

F

Y

E

E

I

L

M

Q

K

K

A

A

F

L

I

I

E

A

A

A

G

G

A

V

A

A

G

G

V

S

H
|
H

Y

W

E
|
E

D

D

Q

Q

L

L

A

A

S

S

E

E

K

K

C
|
C

G

G

H
|
H

L

L

G

G

K

K

V

V

L

L

I

I

P

P

T

T

A

Q

H

H

I

I

R

R

N

T

L

L

N

T

A

S

A

A

R

R

L

L

A

A

D

D

V

V

M

A

G

D

T

V

P

P

T

T

L

V

V

V

I

I

A

A

R
|
R

T

T

D

D

A

A

E

E

A

A

K

T

L

L

L

I

T

T

S

S

D

D

I

V

D

D

E

E

R

R

D

D

R

Q

P

P

F

F

V

-

D

-

I

I

D

T

A

G

G

E

R

R

T

T

V

R

E

E

G

G

F

F

Y

Y

Q

R

V

T

R

K

N

N

G

G

I

I

E

E

P

P

C

C

I

I

A

A

R

R

A

A

I

K

A

A

Y

Y

A
|
A

P

P

H

F

C
x
A

D

D

L

L

I

I

W
|
W

C

M

E
|
E

T

T

S

G

K

T

P

P

D

D

L

L

E

E

Q

A

A

A

R

R

K

Q

F

F

A

S

E

E

G

A

V

V

H

K

K

A

A

E

Y

Y

P

P

G

D

K
x
Q

L

M

L

L

A

A

Y

Y

N

N

C

C

S
|
S

P

P

S
|
S

F

F

N

N

W

W

K

K

N

H

L

L

D

D

A

A

T

T

I

I

A

A

K

K

F

F

Q

Q

R

K

E

E

L

L

G

A

A

A

M

M

G

G

Y

F

K

K

F

F

Q

Q

F

F

I

I

T
|
T

L

L

A

A

G

G

F

F

H

H

Q

A

L

L

N

N

Y

Y

G

S

M

M

F

F

E

D

L

L

A

A

R

Y

G

G

Y

Y

K

A

D

Q

R

N

Q

Q

M

M

A

S

A

A

Y

Y

S

V

E

E

L

L

Q

Q

E

E

A

R

E

E

F

F

A

A

E

E

A

E

N

R

G

G

Y

Y

T

T

A

A

T

T

K

K

H

H

Q

Q

R

R

E

E

V

V

G

G

T

A

G

G

Y

Y

F

F

D

D

A

R

V

I

S

A

V

T

A

T

I

V

T

-

G

D

G

P

Q

N

S

S

T

T

A

A

M

L

K

T

E

G

S

S

T

T

E

E

H

E

D

G

Q

Q

F

F

active site: Y89 (= Y82), D108 (= D101), D153 (= D147), E155 (= E149), H180 (= H174), E182 (= E176), C191 (= C185), H193 (= H187), R228 (= R222), E285 (= E281), Q308 (≠ K304), S315 (= S311), S317 (= S313)
binding magnesium ion: A276 (= A272), A279 (≠ C275), Q308 (≠ K304)
binding oxalic acid: Y89 (= Y82), S91 (= S84), G92 (= G85), W93 (= W86), D153 (= D147), C191 (= C185), R228 (= R222), W283 (= W279), T347 (= T343)

5dqlA Crystal structure of 2-vinyl glyoxylate modified isocitrate lyase from mycobacterium tuberculosis (see paper)
68% identity, 96% coverage: 15:424/429 of query aligns to 22:427/427 of 5dqlA

query
sites
5dqlA

R

R

F

W

D

K

G

D

I

V

E

T

R

R

P

T

Y

Y

S

S

A

A

E

E

D

D

V

V

K

V

R

A

L

L

R

Q

G

G

S

S

V

V

E

V

I

E

R

E

Y

H

S

T

L

L

A

A

E

R

M

R

G

G

A

A

N

E

R

V

L

L

W

W

K

E

L

Q

I

L

H

H

E

D

E

L

D

E

F

W

V

V

N

N

A

A

L

L

G

G

A

A

L

L

S

T

G

G

N

N

Q

M

A

A

M

V

Q

Q

M

Q

V

V

R

R

A

A

G

G

L

L

K

K

A

A

I

I

Y
|
Y

L

L

S

S

G

G

W
|
W

Q

Q

V

V

A

A

A

G

D

D

A

A

N

N

T

L

A

S

S

G

A

H

M

T

Y

Y

P

P

D
|
D

Q

Q

S

S

L

L

Y

Y

P

P

A

A

N

N

A

S

A

V

P

P

E

Q

L

V

A

V

K

R

R

R

I

I

N

N

R

N

T

A

L

L

Q

Q

R

R

A

A

D

D

Q

Q

I

I

E

A

T

K

A

I

E

E

G

G

K

D

G

-

L

T

S

S

V

V

D

E

T

N

W

W

F

L

A

A

P

P

I

I

V

V

A

A

D
|
D

A

G

E
|
E

A

A

G

G

F

F

G

G

P

A

L

L

N

N

A

V

F

Y

E

E

I

L

M

Q

K

K

A

A

F

L

I

I

E

A

A

A

G

G

A

V

A

A

G

G

V

S

H
|
H

Y

W

E
|
E

D

D

Q

Q

L

L

A

A

S

S

E

E

K

K

C
|
C

G

G

H
|
H

L

L

G

G

K

K

V

V

L

L

I

I

P

P

T

T

A

Q

H

H

I

I

R

R

N

T

L

L

N

T

A

S

A

A

R

R

L

L

A

A

D

D

V

V

M

A

G

D

T

V

P

P

T

T

L

V

V

V

I

I

A

A

R
|
R

T

T

D

D

A

A

E

E

A

A

K

T

L

L

L

I

T

T

S

S

D

D

I

V

D

D

E

E

R

R

D

D

R

Q

P

P

F

F

V

-

D

-

I

I

D

T

A

G

G

E

R

R

T

T

V

R

E

E

G

G

F

F

Y

Y

Q

R

V

T

R

K

N

N

G

G

I

I

E

E

P

P

C

C

I

I

A

A

R

R

A

A

I

K

A

A

Y

Y

A
|
A

P

P

H

F

C
x
A

D

D

L

L

I

I

W

W

C

M

E
|
E

T

T

S

G

K

T

P

P

D

D

L

L

E

E

Q

A

A

A

R

R

K

Q

F

F

A

S

E

E

G

A

V

V

H

K

K

A

A

E

Y

Y

P

P

G

D

K
x
Q

L

M

L

L

A

A

Y

Y

N

N

C

C

S
|
S

P

P

S
|
S

F

F

N

N

W

W

K

K

N

H

L

L

D

D

A

A

T

T

I

I

A

A

K

K

F

F

Q

Q

R

K

E

E

L

L

G

A

A

A

M

M

G

G

Y

F

K

K

F

F

Q

Q

F

F

I

I

T
|
T

L
|
L

A

A

G

G

F

F

H

H

Q

A

L

L

N

N

Y

Y

G

S

M

M

F

F

E

D

L

L

A

A

R

Y

G

G

Y

Y

K

A

D

Q

R

N

Q

Q

M

M

A

S

A

A

Y

Y

S

V

E

E

L

L

Q

Q

E

E

A

R

E

E

F

F

A

A

E

E

A

E

N

R

G

G

Y

Y

T

T

A

A

T

T

K

K

H

H

Q

Q

R

R

E

E

V

V

G

G

T

A

G

G

Y

Y

F

F

D

D

A

R

V

I

S

A

V

T

A

T

I

V

T

-

G

D

G

P

Q

N

S

S

T

T

A

A

M

L

K

T

E

G

S

S

T

T

E

E

H

E

D

G

Q

Q

F

F

active site: Y89 (= Y82), D108 (= D101), D153 (= D147), E155 (= E149), H180 (= H174), E182 (= E176), C191 (= C185), H193 (= H187), R228 (= R222), E285 (= E281), Q308 (≠ K304), S315 (= S311), S317 (= S313)
binding magnesium ion: A276 (= A272), A279 (≠ C275), Q308 (≠ K304)
binding 4-hydroxy-2-oxobutanoic acid: W93 (= W86), D108 (= D101), C191 (= C185), H193 (= H187), S315 (= S311), S317 (= S313), T347 (= T343), L348 (= L344)

6xppA Crystal structure of itaconate modified mycobaterium tuberculosis isocitrate lyase (see paper)
68% identity, 96% coverage: 15:424/429 of query aligns to 21:426/426 of 6xppA

query
sites
6xppA

R

R

F

W

D

K

G

D

I

V

E

T

R

R

P

T

Y

Y

S

S

A

A

E

E

D

D

V

V

K

V

R

A

L

L

R

Q

G

G

S

S

V

V

E

V

I

E

R

E

Y

H

S

T

L

L

A

A

E

R

M

R

G

G

A

A

N

E

R

V

L

L

W

W

K

E

L

Q

I

L

H

H

E

D

E

L

D

E

F

W

V

V

N

N

A

A

L

L

G

G

A

A

L

L

S

T

G

G

N

N

Q

M

A

A

M

V

Q

Q

M

Q

V

V

R

R

A

A

G

G

L

L

K

K

A

A

I

I

Y
|
Y

L

L

S

S

G

G

W
|
W

Q

Q

V

V

A

A

A

G

D

D

A

A

N

N

T

L

A

S

S

G

A

H

M

T

Y

Y

P

P

D
|
D

Q

Q

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S

L

L

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Y

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N

N

A

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active site: Y88 (= Y82), D107 (= D101), D152 (= D147), E154 (= E149), H179 (= H174), E181 (= E176), C190 (= C185), H192 (= H187), R227 (= R222), E284 (= E281), Q307 (≠ K304), S314 (= S311), S316 (= S313)
binding 2-methylidenebutanedioic acid: W92 (= W86), C190 (= C185), H192 (= H187), R227 (= R222), N312 (= N309), S314 (= S311), S316 (= S313), T346 (= T343)
binding magnesium ion: A275 (= A272), A278 (≠ C275), Q307 (≠ K304)

1f8iA Crystal structure of isocitrate lyase:nitropropionate:glyoxylate complex from mycobacterium tuberculosis (see paper)
67% identity, 96% coverage: 15:424/429 of query aligns to 22:427/427 of 1f8iA

query
sites
1f8iA

R

R

F

W

D

K

G

D

I

V

E

T

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R

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Y

Y

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|
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|
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|
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|
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|
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|
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F

F

N

N

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W

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A