SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_015798815.1 NCBI__GCF_000023265.1:WP_015798815.1 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)

P19414 Aconitate hydratase, mitochondrial; Aconitase; Citrate hydro-lyase; EC 4.2.1.3 from Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast) (see 2 papers)
57% identity, 96% coverage: 22:749/755 of query aligns to 46:773/778 of P19414

query
sites
P19414

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K

R604 (= R580) mutation to K: Strongly diminishes the catalytic activity towards both known substrates, aconitate and homoaconitate.

Sites not aligning to the query:

1:16 modified: transit peptide, Mitochondrion

5acnA Structure of activated aconitase. Formation of the (4fe-4s) cluster in the crystal (see paper)
56% identity, 97% coverage: 21:750/755 of query aligns to 22:750/754 of 5acnA

query
sites
5acnA

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K

Y

F

R

R

G

G

H

H

L

L

D

D

N

N

I

I

S

S

R

N

N

N

L

L

F

L

L

I

G

G

V

A

Q

I

N

N

A

I

F

E

A

N

A

R

E

K

P

A

G

N

H

S

G

V

W

R

C

N

Q

A

I

V

H

T

Q

Q

A

E

D

F

E

G

P

P

L

V

P

P

E

D

I

T

A

A

R

R

H

Y

Y

Y

R

K

D

Q

A

H

G

G

Q

I

G

R

W

W

V

V

M

V

I

I

G

G

D

D

E

E

N

N

Y

Y

G

G

E

E

G

G

S
|
S

S

S

R
|
R

E

E

H

H

A

S

A

A

M

L

E

E

P

P

R

R

Y

H

L

L

G

G

A

G

R

R

A

A

I

I

I

I

A

T

R

K

S

S

F

F

A

A

R
|
R

I

I

H

H

E

E

T

T

N

N

L

L

K

K

K

K

Q

Q

G

G

M

L

L

L

P

P

L

L

T

T

F

F

T

A

D

D

P

P

A

A

D

D

Y

Y

E

N

R

K

I

I

E

H

R

P

D

V

D

D

R

K

V

L

D

T

L

I

V

Q

G

G

L

L

D

K

E

D

L

F

A

A

P

P

D

G

Q

K

P

P

I

L

R

K

A

C

V

I

V

I

H

K

R

H

P

P

D

N

G

G

T

T

S

Q

F

E

D

T

L

I

E

L

L

L

R

N

H

H

T

T

F

F

S

N

E

E

D

T

Q

Q

I

I

A

E

W

W

F

F

R

R

A

A

G

G

S

S

A

A

L

L

N

N

M

R

I

M

R

K

Q

E

active site: D100 (= D99), H101 (= H100), D165 (= D164), R447 (= R452), S642 (= S642), R644 (= R644)
binding fe3-s4 cluster: I145 (= I144), H147 (= H146), H167 (= H166), C358 (= C363), C421 (= C426), C424 (= C429), N446 (= N451)
binding tricarballylic acid: K198 (≠ R197), G235 (= G234), R666 (= R666)

P16276 Aconitate hydratase, mitochondrial; Aconitase; Citrate hydro-lyase; EC 4.2.1.3 from Sus scrofa (Pig) (see 3 papers)
56% identity, 97% coverage: 21:750/755 of query aligns to 49:777/781 of P16276

query
sites
P16276

E

E

E

K

V

N

A

I

S

D

V

I

L

V

R

R

E

K

R

R

L

L

G

N

R

R

P

P

L

L

T

T

F

L

A

S

E

E

K

K

V

I

L

V

Y

Y

A

G

H

H

L

L

R

D

H

D

P

P

E

A

R

N

A

Q

E

E

L

I

E

E

R

R

G

G

V

K

S

T

W

Y

I

L

E

R

L

L

D

R

P

P

D

D

R

R

V

V

A

A

M

M

Q
|
Q

D

D

A

A

T

T

A

A

Q

Q

M

M

A

A

L

M

L

L

Q

Q

F

F

M

I

V

S

A

S

D

G

L

L

P

P

E

K

V

V

R

A

V

V

P

P

T

S

T

T

V

I

H

H

C

C

D

D

H

H

L

L

I

I

Q

E

A

A

E

Q

R

L

G

G

A

G

D

E

D

K

D

D

L

L

A

R

A

R

A

A

R

K

V

D

T

I

N

N

R

Q

E

E

V

V

Y

Y

D

N

F

F

L

L

S

A

S

T

V

A

S

G

A

A

R

K

Y

Y

G

G

I

V

G

G

F

F

W

W

E

R

P

P

G

G

A

S

G

G

I

I

I

I

H

H

Q

Q

V

I

V

I

L

L

E

E

Q

N

Y

Y

A

A

F

Y

P

P

G

G

G

V

M

L

I

L

I

I

G

G

T

T

D
|
D

S
|
S

H
|
H

T

T

P

P

N

N

A

G

G

G

G

G

L

L

G

G

M

G

V

I

A

C

I

I

G

G

V

V

G

G

G

G

A

A

D

D

A

A

V

V

D

D

V

V

M

M

V

A

G

G

D

I

P

P

F

W

T

E

V

L

R

K

M

C

P

P

R

K

L

V

I

I

G

G

V

V

R

K

L

L

T

T

G

G

R

S

P

L

N

S

G

G

W

W

T

T

S

S

A

P

K

K

D

D

V

V

I

I

L

L

R

K

V

V

A

A

E

G

I

I

L

L

T

T

V

V

K

K

G

G

G

G

T

T

G

G

A

A

V

I

V

V

E

E

Y

Y

F

H

G

G

P

P

G

G

A

V

R

D

A

S

L

I

S

S

T

C

T

T

G

G

K

M

A

A

T

T

I

I

C

C

N

N

M

M

G

G

A

A

E

E

I

I

G

G

A

A

T

T

C

T

S

S

L

V

F

F

P

P

A

Y

D

N

D

H

H

R

A

M

V

K

A

K

Y

Y

L

L

R

S

A

K

T

T

G

G

R

R

D

A

E

D

I

I

A

A

A

N

L

L

V

A

E

D

A

-

R

-

L

-

G

-

S

-

L

-

E

E

A

F

D

K

P

D

E

H

V

L

E

V

E

P

D

D

P

P

A

G

R

C

Y

H

F

Y

D

D

Q

Q

V

V

I

I

E

E

I

I

D

N

L

L

D

S

T

E

L

L

E

K

P

P

Q

H

I

I

V

N

G

G

P

P

A

F

T

T

P

P

D

D

L

L

G

A

R

H

G

P

V

V

G

A

S

E

I

V

G

G

R

S

E

V

A

A

R

E

E

K

H

E

G

G

W

W

P

P

L

L

E

D

L

I

S

R

S

V

A

G

L

L

V

I

G

G

S

S

C
|
C

T

T

N

N

S

S

S

S

Y

Y

E

E

D

D

I

M

A

G

R

R

A

S

A

A

S

A

V

V

A

A

R

K

W

Q

A

A

S

L

A

A

R

H

G

G

L

L

R

K

V

C

R

K

T

S

P

Q

L

F

L

T

V

I

T

T

P

P

G

G

S

S

E

E

R

Q

I

I

R

R

A

A

T

T

I

I

E

E

R

R

D

D

G

G

L

Y

L

A

R

Q

D

V

L

L

E

R

A

D

I

V

G

G

A

G

T

I

V

V

L

L

A

A

N

N

A

A

C
|
C

G

G

P

P

C
|
C

I

I

G

G

Q

Q

W

W

H

D

R

R

T

K

D

D

I

I

E

K

P

K

G

G

T

E

T

K

N

N

S

T

I

I

I

V

T

T

S

S

Y

Y

N

N

R
|
R

N

N

F

F

P

T

R

G

R
|
R

N

N

D

D

G

A

N

N

A

P

A

E

T

T

L

H

A

A

F

F

I

V

A

T

S

S

P

P

E

E

V

I

V

V

V

T

A

A

Y

L

A

A

L

I

A

A

G

G

T

T

L

L

D

K

F

F

N

N

P

P

L

E

T

T

D

D

E

F

L

L

A

T

G

G

E

K

-

D

-

G

-

K

-

K

-

F

R

K

L

L

P

E

E

A

P

P

E

D

G

A

L

D

E

E

L

L

P

P

S

R

A

A

G

E

L

F

A

D

R

P

E

G

V

Q

R

D

G

T

F

Y

V

Q

A

H

P

P

P

P

A

K

D

D

G

S

S

S

A

G

I

Q

E

R

V

V

R

D

I

V

D

S

P

P

A

T

S

S

E

Q

R

R

L

L

Q

Q

V

L

L

L

T

E

P

P

F

F

E

D

P

K

F

W

E

D

G

G

G

K

D

D

L

L

V

E

G

D

L

L

V

Q

V

I

L

L

A

I

K

K

A

V

V

K

G

G

K

K

C

C

T

T

T

T

D

D

H

H

I

I

S

S

A

A

A

A

G

G

P

P

W

W

L

L

R

K

Y

F

R
|
R

G

G

H

H

L

L

D

D

N

N

I

I

S

S

R

N

N

N

L

L

F

L

L

I

G

G

V

A

Q

I

N

N

A

I

F

E

A

N

A

R

E

K

P

A

G

N

H

S

G

V

W

R

C

N

Q

A

I

V

H

T

Q

Q

A

E

D

F

E

G

P

P

L

V

P

P

E

D

I

T

A

A

R

R

H

Y

Y

Y

R

K

D

Q

A

H

G

G

Q

I

G

R

W

W

V

V

M

V

I

I

G

G

D

D

E

E

N

N

Y

Y

G

G

E

E

G

G

S

S

S
|
S

R
|
R

E

E

H

H

A

R

A

A

M

L

E

E

P

P

R

R

Y

H

L

L

G

G

A

G

R

R

A

A

I

I

I

I

A

T

R

K

S

S

F

F

A

A

R

R

I

I

H

H

E

E

T

T

N

N

L

L

K

K

K

K

Q

Q

G

G

M

L

L

L

P

P

L

L

T

T

F

F

T

A

D

D

P

P

A

A

D

D

Y

Y

E

N

R

K

I

I

E

H

R

P

D

V

D

D

R

K

V

L

D

T

L

I

V

Q

G

G

L

L

D

K

E

D

L

F

A

A

P

P

D

G

Q

K

P

P

I

L

R

K

A

C

V

I

V

I

H

K

R

H

P

P

D

N

G

G

T

T

S

Q

F

E

D

T

L

I

E

L

L

L

R

N

H

H

T

T

F

F

S

N

E

E

D

T

Q

Q

I

I

A

E

W

W

F

F

R

R

A

A

G

G

S

S

A

A

L

L

N

N

M

R

I

M

R

K

Q

E

Q99 (= Q71) binding substrate
DSH 192:194 (= DSH 164:166) binding substrate
C385 (= C363) binding [4Fe-4S] cluster
C448 (= C426) binding [4Fe-4S] cluster
C451 (= C429) binding [4Fe-4S] cluster
R474 (= R452) binding substrate
R479 (= R457) binding substrate
R607 (= R580) binding substrate
SR 670:671 (= SR 643:644) binding substrate

Sites not aligning to the query:

28 modified: Pyrrolidone carboxylic acid

1b0kA S642a:fluorocitrate complex of aconitase (see paper)
56% identity, 97% coverage: 21:750/755 of query aligns to 21:749/753 of 1b0kA

query
sites
1b0kA

E

E

E

K

V

N

A

I

S

D

V

I

L

V

R

R

E

K

R

R

L

L

G

N

R

R

P

P

L

L

T

T

F

L

A

S

E

E

K

K

V

I

L

V

Y

Y

A

G

H

H

L

L

R

D

H

D

P

P

E

A

R

N

A

Q

E

E

L

I

E

E

R

R

G

G

V

K

S

T

W

Y

I

L

E

R

L

L

D

R

P

P

D

D

R

R

V

V

A

A

M

M

Q
|
Q

D

D

A

A

T

T

A

A

Q

Q

M

M

A

A

L

M

L

L

Q

Q

F

F

M

I

V

S

A

S

D

G

L

L

P

P

E

K

V

V

R

A

V

V

P

P

T

S

T

T

V

I

H

H

C

C

D
|
D

H
|
H

L

L

I

I

Q

E

A

A

E

Q

R

L

G

G

A

G

D

E

D

K

D

D

L

L

A

R

A

R

A

A

R

K

V

D

T

I

N

N

R

Q

E

E

V

V

Y

Y

D

N

F

F

L

L

S

A

S

T

V

A

S

G

A

A

R

K

Y

Y

G

G

I

V

G

G

F

F

W

W

E

R

P

P

G

G

A

S

G

G

I

I

I

I

H

H

Q

Q

V

I

V

I

L

L

E

E

Q

N

Y

Y

A

A

F

Y

P

P

G

G

G

V

M

L

I

L

I

I

G

G

T

T

D
|
D

S
|
S

H
|
H

T

T

P

P

N

N

A

G

G

G

G

G

L

L

G

G

M

G

V

I

A

C

I

I

G

G

V

V

G

G

G

G

A

A

D

D

A

A

V

V

D

D

V

V

M

M

V

A

G

G

D

I

P

P

F

W

T

E

V

L

R

K

M

C

P

P

R

K

L

V

I

I

G

G

V

V

R

K

L

L

T

T

G

G

R

S

P

L

N

S

G

G

W

W

T

T

S

S

A

P

K

K

D

D

V

V

I

I

L

L

R

K

V

V

A

A

E

G

I

I

L

L

T

T

V

V

K

K

G

G

G

G

T

T

G

G

A

A

V

I

V

V

E

E

Y

Y

F

H

G

G

P

P

G

G

A

V

R

D

A

S

L

I

S

S

T

C

T

T

G

G

K

M

A

A

T

T

I

I

C

C

N

N

M

M

G

G

A

A

E

E

I

I

G

G

A

A

T

T

C

T

S

S

L

V

F

F

P

P

A

Y

D

N

D

H

H

R

A

M

V

K

A

K

Y

Y

L

L

R

S

A

K

T

T

G

G

R

R

D

A

E

D

I

I

A

A

A

N

L

L

V

A

E

D

A

-

R

-

L

-

G

-

S

-

L

-

E

E

A

F

D

K

P

D

E

H

V

L

E

V

E

P

D

D

P

P

A

G

R

C

Y

H

F

Y

D

D

Q

Q

V

V

I

I

E

E

I

I

D

N

L

L

D

S

T

E

L

L

E

K

P

P

Q

H

I

I

V

N

G

G

P

P

A

F

T

T

P

P

D

D

L

L

G

A

R

H

G

P

V

V

G

A

S

E

I

V

G

G

R

S

E

V

A

A

R

E

E

K

H

E

G

G

W

W

P

P

L

L

E

D

L

I

S

R

S

V

A

G

L

L

V

I

G

G

S
|
S

C
|
C

T

T

N

N

S

S

S

S

Y

Y

E

E

D

D

I

M

A

G

R

R

A

S

A

A

S

A

V

V

A

A

R

K

W

Q

A

A

S

L

A

A

R

H

G

G

L

L

R

K

V

C

R

K

T

S

P

Q

L

F

L

T

V

I

T

T

P

P

G

G

S

S

E

E

R

Q

I

I

R

R

A

A

T

T

I

I

E

E

R

R

D

D

G

G

L

Y

L

A

R

Q

D

V

L

L

E

R

A

D

I

V

G

G

A

G

T

I

V

V

L

L

A

A

N

N

A

A

C
|
C

G

G

P

P

C
|
C

I

I

G

G

Q

Q

W

W

H

D

R

R

T

K

D

D

I

I

E

K

P

K

G

G

T

E

T

K

N

N

S

T

I

I

I

V

T

T

S

S

Y

Y

N

N

R
|
R

N

N

F

F

P

T

R

G

R
|
R

N

N

D

D

G

A

N

N

A

P

A

E

T

T

L

H

A

A

F

F

I

V

A

T

S

S

P

P

E

E

V

I

V

V

V

T

A

A

Y

L

A

A

L

I

A

A

G

G

T

T

L

L

D

K

F

F

N

N

P

P

L

E

T

T

D

D

E

F

L

L

A

T

G

G

E

K

-

D

-

G

-

K

-

K

-

F

R

K

L

L

P

E

E

A

P

P

E

D

G

A

L

D

E

E

L

L

P

P

S

R

A

A

G

E

L

F

A

D

R

P

E

G

V

Q

R

D

G

T

F

Y

V

Q

A

H

P

P

P

P

A

K

D

D

G

S

S

S

A

G

I

Q

E

R

V

V

R

D

I

V

D

S

P

P

A

T

S

S

E

Q

R

R

L

L

Q

Q

V

L

L

L

T

E

P

P

F

F

E

D

P

K

F

W

E

D

G

G

G

K

D

D

L

L

V

E

G

D

L

L

V

Q

V

I

L

L

A

I

K

K

A

V

V

K

G

G

K

K

C

C

T

T

T

T

D

D

H

H

I

I

S

S

A

A

A

A

G

G

P

P

W

W

L

L

R

K

Y

F

R
|
R

G

G

H

H

L

L

D

D

N

N

I

I

S

S

R

N

N

N

L

L

F

L

L

I

G

G

V

A

Q

I

N

N

A

I

F

E

A

N

A

R

E

K

P

A

G

N

H

S

G

V

W

R

C

N

Q

A

I

V

H

T

Q

Q

A

E

D

F

E

G

P

P

L

V

P

P

E

D

I

T

A

A

R

R

H

Y

Y

Y

R

K

D

Q

A

H

G

G

Q

I

G

R

W

W

V

V

M

V

I

I

G

G

D

D

E

E

N

N

Y

Y

G

G

E

E

G

G

S
x
A

S
|
S

R
|
R

E

E

H

H

A

S

A

A

M

L

E

E

P

P

R

R

Y

H

L

L

G

G

A

G

R

R

A

A

I

I

I

I

A

T

R

K

S

S

F

F

A

A

R

R

I

I

H

H

E

E

T

T

N

N

L

L

K

K

K

K

Q

Q

G

G

M

L

L

L

P

P

L

L

T

T

F

F

T

A

D

D

P

P

A

A

D

D

Y

Y

E

N

R

K

I

I

E

H

R

P

D

V

D

D

R

K

V

L

D

T

L

I

V

Q

G

G

L

L

D

K

E

D

L

F

A

A

P

P

D

G

Q

K

P

P

I

L

R

K

A

C

V

I

V

I

H

K

R

H

P

P

D

N

G

G

T

T

S

Q

F

E

D

T

L

I

E

L

L

L

R

N

H

H

T

T

F

F

S

N

E

E

D

T

Q

Q

I

I

A

E

W

W

F

F

R

R

A

A

G

G

S

S

A

A

L

L

N

N

M

R

I

M

R

K

Q

E

active site: D99 (= D99), H100 (= H100), D164 (= D164), R446 (= R452), A641 (≠ S642), R643 (= R644)
binding citrate anion: Q71 (= Q71), H100 (= H100), D164 (= D164), S165 (= S165), R446 (= R452), R451 (= R457), R579 (= R580), A641 (≠ S642), S642 (= S643), R643 (= R644)
binding oxygen atom: D164 (= D164), H166 (= H166)
binding iron/sulfur cluster: H100 (= H100), D164 (= D164), H166 (= H166), S356 (= S362), C357 (= C363), C420 (= C426), C423 (= C429)

P20004 Aconitate hydratase, mitochondrial; Aconitase; Citrate hydro-lyase; EC 4.2.1.3 from Bos taurus (Bovine) (see 2 papers)
56% identity, 97% coverage: 21:750/755 of query aligns to 49:777/780 of P20004

query
sites
P20004

E

E

E

K

V

N

A

I

S

N

V

I

L

V

R

R

E

K

R

R

L

L

G

N

R

R

P

P

L

L

T

T

F

L

A

S

E

E

K

K

V

I

L

V

Y

Y

A

G

H

H

L

L

R

D

H

D

P

P

E

A

R

N

A

Q

E

E

L

I

E

E

R

R

G

G

V

K

S

T

W

Y

I

L

E

R

L

L

D

R

P

P

D

D

R

R

V

V

A

A

M

M

Q
|
Q

D

D

A

A

T

T

A

A

Q

Q

M

M

A

A

L

M

L

L

Q

Q

F

F

M

I

V

S

A

S

D

G

L

L

P

P

E

K

V

V

R

A

V

V

P

P

T

S

T

T

V

I

H

H

C

C

D

D

H

H

L

L

I

I

Q

E

A

A

E

Q

R

L

G

G

A

G

D

E

D

K

D

D

L

L

A

R

A

R

A

A

R

K

V

D

T

I

N

N

R

Q

E

E

V

V

Y

Y

D

N

F

F

L

L

S

A

S

T

V

A

S

G

A

A

R

K

Y

Y

G

G

I

V

G

G

F

F

W

W

E

R

P

P

G

G

A

S

G

G

I

I

I

I

H

H

Q

Q

V

I

V

I

L

L

E

E

Q

N

Y

Y

A

A

F

Y

P

P

G

G

G

V

M

L

I

L

I

I

G

G

T

T

D
|
D

S
|
S

H
|
H

T

T

P

P

N

N

A

G

G

G

G

G

L

L

G

G

M

G

V

I

A

C

I

I

G

G

V

V

G

G

G

G

A

A

D

D

A

A

V

V

D

D

V

V

M

M

V

A

G

G

D

I

P

P

F

W

T

E

V

L

R

K

M

C

P

P

R

K

L

V

I

I

G

G

V

V

R

K

L

L

T

T

G

G

R

S

P

L

N

S

G

G

W

W

T

T

S

S

A

P

K

K

D

D

V

V

I

I

L

L

R

K

V

V

A

A

E

G

I

I

L

L

T

T

V

V

K

K

G

G

G

G

T

T

G

G

A

A

V

I

V

V

E

E

Y

Y

F

H

G

G

P

P

G

G

A

V

R

D

A

S

L

I

S

S

T

C

T

T

G

G

K

M

A

A

T

T

I

I

C

C

N

N

M

M

G

G

A

A

E

E

I

I

G

G

A

A

T

T

C

T

S

S

L

V

F

F

P

P

A

Y

D

N

D

H

H

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A

M

V

K

A

K

Y

Y

L

L

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S

A

K

T

T

G

G

R

R

D

A

E

D

I

I

A

A

A

N

L

L

V

A

E

D

A

-

R

-

L

-

G

-

S

-

L

-

E

E

A

F

D

K

P

D

E

H

V

L

E

V

E

P

D

D

P

S

A

G

R

C

Y

H

F

Y

D

D

Q

Q

V

L

I

I

E

E

I

I

D

N

L

L

D

S

T

E

L

L

E

K

P

P

Q

H

I

I

V

N

G

G

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P

A

F

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T

P

P

D

D

L

L

G

A

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H

G

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V

V

G

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S

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I

V

G

G

R

S

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V

A

A

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K

H

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G

W

W

P

P

L

L

E

D

L

I

S

R

S

V

A

G

L

L

V

I

G

G

S

S

C
|
C

T

T

N

N

S

S

S

S

Y

Y

E

E

D

D

I

M

A

G

R

R

A

S

A

A

S

A

V

V

A

A

R

K

W

Q

A

A

S

L

A

A

R

H

G

G

L

L

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V

C

R

K

T

S

P

Q

L

F

L

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V

I

T

T

P

P

G

G

S

S

E

E

R

Q

I

I

R

R

A

A

T

T

I

I

E

E

R

R

D

D

G

G

L

Y

L

A

R

Q

D

I

L

L

E

R

A

D

I

V

G

G

A

G

T

I

V

V

L

L

A

A

N

N

A

A

C
|
C

G

G

P

P

C
|
C

I

I

G

G

Q

Q

W

W

H

D

R

R

T

K

D

D

I

I

E

K

P

K

G

G

T

E

T

K

N

N

S

T

I

I

I

V

T

T

S

S

Y

Y

N

N

R
|
R

N

N

F

F

P

T

R

G

R
|
R

N

N

D

D

G

A

N

N

A

P

A

E

T

T

L

H

A

A

F

F

I

V

A

T

S

S

P

P

E

E

V

I

V

V

V

T

A

A

Y

L

A

A

L

I

A

A

G

G

T

T

L

L

D

K

F

F

N

N

P

P

L

E

T

T

D

D

E

F

L

L

A

T

G

G

E

K

-

D

-

G

-

K

-

K

-

F

R

K

L

L

P

E

E

A

P

P

E

D

G

A

L

D

E

E

L

L

P

P

S

R

A

A

G

E

L

F

A

D

R

P

E

G

V

Q

R

D

G

T

F

Y

V

Q

A

H

P

P

P

P

A

K

D

D

G

S

S

S

A

G

I

Q

E

Q

V

V

R

D

I

V

D

S

P

P

A

T

S

S

E

Q

R

R

L

L

Q

Q

V

L

L

L

T

E

P

P

F

F

E

D

P

K

F

W

E

D

G

G

G

R

D

D

L

L

V

E

G

D

L

L

V

Q

V

I

L

L

A

I

K

K

A

V

V

K

G

G

K

K

C

C

T

T

T

T

D

D

H

H

I

I

S

S

A

A

A

A

G

G

P

P

W

W

L

L

R

K

Y

F

R
|
R

G

G

H

H

L

L

D

D

N

N

I

I

S

S

R

N

N

N

L

L

F

L

L

I

G

G

V

A

Q

I

N

N

A

V

F

E

A

N

A

G

E

K

P

A

G

N

H

S

G

V

W

R

C

N

Q

A

I

V

H

T

Q

Q

A

E

D

F

E

G

P

P

L

V

P

P

E

D

I

T

A

A

R

R

H

Y

Y

Y

R

K

D

K

A

H

G

G

Q

I

G

R

W

W

V

V

M

V

I

I

G

G

D

D

E

E

N

N

Y

Y

G

G

E

E

G

G

S

S

S
|
S

R
|
R

E

E

H

H

A

A

A

A

M

L

E

E

P

P

R

R

Y

H

L

L

G

G

A

G

R

R

A

A

I

I

I

I

A

T

R

K

S

S

F

F

A

A

R

R

I

I

H

H

E

E

T

T

N

N

L

L

K

K

K

K

Q

Q

G

G

M

L

L

L

P

P

L

L

T

T

F

F

T

A

D

D

P

P

A

A

D

D

Y

Y

E

N

R

K

I

I

E

H

R

P

D

V

D

D

R

K

V

L

D

T

L

I

V

K

G

G

L

L

D

K

E

D

L

F

A

A

P

P

D

G

Q

K

P

P

I

L

R

T

A

C

V

I

V

I

H

K

R

H

P

P

D

N

G

G

T

T

S

Q

F

E

D

T

L

I

E

L

L

L

R

N

H

H

T

T

F

F

S

N

E

E

D

T

Q

Q

I

I

A

E

W

W

F

F

R

R

A

A

G

G

S

S

A

A

L

L

N

N

M

R

I

M

R

K

Q

E

Q99 (= Q71) binding substrate
DSH 192:194 (= DSH 164:166) binding substrate
C385 (= C363) binding [4Fe-4S] cluster
C448 (= C426) binding [4Fe-4S] cluster
C451 (= C429) binding [4Fe-4S] cluster
R474 (= R452) binding substrate
R479 (= R457) binding substrate
R607 (= R580) binding substrate
SR 670:671 (= SR 643:644) binding substrate

8acnA Crystal structures of aconitase with isocitrate and nitroisocitrate bound (see paper)
56% identity, 97% coverage: 21:750/755 of query aligns to 21:749/753 of 8acnA

query
sites
8acnA

E

E

E

K

V

N

A

I

S

D

V

I

L

V

R

R

E

K

R

R

L

L

G

N

R

R

P

P

L

L

T

T

F

L

A

S

E

E

K

K

V

I

L

V

Y

Y

A

G

H

H

L

L

R

D

H

D

P

P

E

A

R

N

A

Q

E

E

L

I

E

E

R

R

G

G

V

K

S

T

W

Y

I

L

E

R

L

L

D

R

P

P

D

D

R

R

V

V

A

A

M

M

Q
|
Q

D

D

A

A

T
|
T

A

A

Q

Q

M

M

A

A

L

M

L

L

Q

Q

F

F

M

I

V

S

A

S

D

G

L

L

P

P

E

K

V

V

R

A

V

V

P

P

T

S

T

T

V

I

H

H

C

C

D
|
D

H
|
H

L

L

I

I

Q

E

A

A

E

Q

R

L

G

G

A

G

D

E

D

K

D

D

L

L

A

R

A

R

A

A

R

K

V

D

T

I

N

N

R

Q

E

E

V

V

Y

Y

D

N

F

F

L

L

S

A

S

T

V

A

S

G

A

A

R

K

Y

Y

G

G

I

V

G

G

F

F

W

W

E

R

P

P

G

G

A

S

G

G

I

I

I

I

H

H

Q

Q

V

I

V

I

L

L

E

E

Q

N

Y

Y

A

A

F

Y

P

P

G

G

G

V

M

L

I

L

I

I

G

G

T

T

D
|
D

S
|
S

H
|
H

T

T

P

P

N

N

A

G

G

G

G

G

L

L

G

G

M

G

V

I

A

C

I

I

G

G

V

V

G

G

G

G

A

A

D

D

A

A

V

V

D

D

V

V

M

M

V

A

G

G

D

I

P

P

F

W

T

E

V

L

R

K

M

C

P

P

R

K

L

V

I

I

G

G

V

V

R

K

L

L

T

T

G

G

R

S

P

L

N

S

G

G

W

W

T

T

S

S

A

P

K

K

D

D

V

V

I

I

L

L

R

K

V

V

A

A

E

G

I

I

L

L

T

T

V

V

K

K

G

G

G

G

T

T

G

G

A

A

V

I

V

V

E

E

Y

Y

F

H

G

G

P

P

G

G

A

V

R

D

A

S

L

I

S

S

T

C

T

T

G

G

K

M

A

A

T

T

I

I

C

C

N

N

M

M

G

G

A

A

E

E

I

I

G

G

A

A

T

T

C

T

S

S

L

V

F

F

P

P

A

Y

D

N

D

H

H

R

A

M

V

K

A

K

Y

Y

L

L

R

S

A

K

T

T

G

G

R

R

D

A

E

D

I

I

A

A

A

N

L

L

V

A

E

D

A

-

R

-

L

-

G

-

S

-

L

-

E

E

A

F

D

K

P

D

E

H

V

L

E

V

E

P

D

D

P

S

A

G

R

C

Y

H

F

Y

D

D

Q

Q

V

L

I

I

E

E

I

I

D

N

L

L

D

S

T

E

L

L

E

K

P

P

Q

H

I

I

V

N

G

G

P

P

A

F

T

T

P

P

D

D

L

L

G

A

R

H

G

P

V

V

G

A

S

E

I

V

G

G

R

S

E

V

A

A

R

E

E

K

H

E

G

G

W

W

P

P

L

L

E

D

L

I

S

R

S

V

A

G

L

L

V

I

G

G

S
|
S

C
|
C

T

T

N

N

S

S

S

S

Y

Y

E

E

D

D

I

M

A

G

R

R

A

S

A

A

S

A

V

V

A

A

R

K

W

Q

A

A

S

L

A

A

R

H

G

G

L

L

R

K

V

C

R

K

T

S

P

Q

L

F

L

T

V

I

T

T

P

P

G

G

S

S

E

E

R

Q

I

I

R

R

A

A

T

T

I

I

E

E

R

R

D

D

G

G

L

Y

L

A

R

Q

D

V

L

L

E

R

A

D

I

V

G

G

A

G

T

I

V

V

L

L

A

A

N

N

A

A

C
|
C

G

G

P

P

C
|
C

I
|
I

G

G

Q

Q

W

W

H

D

R

R

T

K

D

D

I

I

E

K

P

K

G

G

T

E

T

K

N

N

S

T

I

I

I

V

T

T

S

S

Y

Y

N

N

R
|
R

N

N

F

F

P

T

R

G

R
|
R

N

N

D

D

G

A

N

N

A

P

A

E

T

T

L

H

A

A

F

F

I

V

A

T

S

S

P

P

E

E

V

I

V

V

V

T

A

A

Y

L

A

A

L

I

A

A

G

G

T

T

L

L

D

K

F

F

N

N

P

P

L

E

T

T

D

D

E

F

L

L

A

T

G

G

E

K

-

D

-

G

-

K

-

K

-

F

R

K

L

L

P

E

E

A

P

P

E

D

G

A

L

D

E

E

L

L

P

P

S

R

A

A

G

E

L

F

A

D

R

P

E

G

V

Q

R

D

G

T

F

Y

V

Q

A

H

P

P

P

P

A

K

D

D

G

S

S

S

A

G

I

Q

E

R

V

V

R

D

I

V

D

S

P

P

A

T

S

S

E

Q

R

R

L

L

Q

Q

V

L

L

L

T

E

P

P

F

F

E

D

P

K

F

W

E

D

G

G

G

K

D

D

L

L

V

E

G

D

L

L

V

Q

V

I

L

L

A

I

K

K

A

V

V

K

G

G

K

K

C

C

T

T

T

T

D

D

H

H

I

I

S

S

A

A

A

A

G

G

P

P

W

W

L

L

R

K

Y

F

R
|
R

G

G

H

H

L

L

D

D

N

N

I

I

S

S

R

N

N

N

L

L

F

L

L

I

G

G

V

A

Q

I

N

N

A

S

F

E

A

N

A

R

E

K

P

A

G

N

H

S

G

V

W

R

C

N

Q

A

I

V

H

T

Q

Q

A

E

D

F

E

G

P

P

L

V

P

P

E

D

I

T

A

A

R

R

H

Y

Y

Y

R

K

D

Q

A

H

G

G

Q

I

G

R

W

W

V

V

M

V

I

I

G

G

D

D

E

E

N

N

Y

Y

G

G

E

E

G

G

S
|
S

S
|
S

R
|
R

E

E

H

H

A

S

A

A

M

L

E

E

P

P

R

R

Y

F

L

L

G

G

A

G

R

R

A

A

I

I

I

I

A

T

R

K

S

S

F

F

A

A

R

R

I

I

H

H

E

E

T

T

N

N

L

L

K

K

K

K

Q

Q

G

G

M

L

L

L

P

P

L

L

T

T

F

F

T

A

D

D

P

P

A

A

D

D

Y

Y

E

N

R

K

I

I

E

H

R

P

D

V

D

D

R

K

V

L

D

T

L

I

V

Q

G

G

L

L

D

K

E

D

L

F

A

A

P

P

D

G

Q

K

P

P

I

L

R

T

A

C

V

I

V

I

H

K

R

H

P

P

D

N

G

G

T

T

S

Q

F

E

D

T

L

I

E

L

L

L

R

N

H

H

T

T

F

F

S

N

E

E

D

T

Q

Q

I

I

A

E

W

W

F

F

R

R

A

A

G

G

S

S

A

A

L

L

N

N

M

R

I

M

R

K

Q

E

active site: D99 (= D99), H100 (= H100), D164 (= D164), R446 (= R452), S641 (= S642), R643 (= R644)
binding nitroisocitric acid: Q71 (= Q71), T74 (= T74), H100 (= H100), D164 (= D164), S165 (= S165), R446 (= R452), R451 (= R457), R579 (= R580), S641 (= S642), S642 (= S643), R643 (= R644)
binding iron/sulfur cluster: H100 (= H100), D164 (= D164), H166 (= H166), S356 (= S362), C357 (= C363), C420 (= C426), C423 (= C429), I424 (= I430)

1fghA Complex with 4-hydroxy-trans-aconitate (see paper)
56% identity, 97% coverage: 21:750/755 of query aligns to 21:749/753 of 1fghA

query
sites
1fghA

E

E

E

K

V

N

A

I

S

D

V

I

L

V

R

R

E

K

R

R

L

L

G

N

R

R

P

P

L

L

T

T

F

L

A

S

E

E

K

K

V

I

L

V

Y

Y

A

G

H

H

L

L

R

D

H

D

P

P

E

A

R

N

A

Q

E

E

L

I

E

E

R

R

G

G

V

K

S

T

W

Y

I

L

E

R

L

L

D

R

P

P

D

D

R

R

V

V

A

A

M

M

Q
|
Q

D

D

A

A

T
|
T

A

A

Q

Q

M

M

A

A

L

M

L

L

Q

Q

F

F

M

I

V

S

A

S

D

G

L

L

P

P

E

K

V

V

R

A

V

V

P

P

T

S

T

T

V

I

H

H

C

C

D
|
D

H
|
H

L

L

I

I

Q

E

A

A

E

Q

R

L

G

G

A

G

D

E

D

K

D

D

L

L

A

R

A

R

A

A

R

K

V

D

T

I

N

N

R

Q

E

E

V

V

Y

Y

D

N

F

F

L

L

S

A

S

T

V

A

S

G

A

A

R

K

Y

Y

G

G

I

V

G

G

F

F

W

W

E

R

P

P

G

G

A

S

G

G

I

I

I

I

H

H

Q

Q

V

I

V

I

L

L

E

E

Q

N

Y

Y

A

A

F

Y

P

P

G

G

G

V

M

L

I

L

I

I

G

G

T

T

D
|
D

S
|
S

H
|
H

T

T

P

P

N

N

A

G

G

G

G

G

L

L

G

G

M

G

V

I

A

C

I

I

G

G

V

V

G

G

G

G

A

A

D

D

A

A

V

V

D

D

V

V

M

M

V

A

G

G

D

I

P

P

F

W

T

E

V

L

R

K

M

C

P

P

R

K

L

V

I

I

G

G

V

V

R

K

L

L

T

T

G

G

R

S

P

L

N

S

G

G

W

W

T

T

S

S

A

P

K

K

D

D

V

V

I

I

L

L

R

K