SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_009130708.1 NCBI__GCF_000315485.1:WP_009130708.1 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, 97% coverage: 19:745/747 of query aligns to 48:770/778 of P19414

query
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P19414

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R604 (= R579) 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

P16276 Aconitate hydratase, mitochondrial; Aconitase; Citrate hydro-lyase; EC 4.2.1.3 from Sus scrofa (Pig) (see 3 papers)
57% identity, 98% coverage: 12:745/747 of query aligns to 45:773/781 of P16276

query
sites
P16276

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K

F

F

R
|
R

G

G

H

H

L

L

E

D

N

N

I

I

S

S

D

N

N

N

M

L

L

L

M

I

G

G

A

A

V

I

N

N

A

I

F

E

N

N

G

R

E

K

T

A

N

N

S

S

V

V

W

R

N

N

R

A

S

V

T

T

N

Q

T

E

Y

F

G

G

P

P

V

V

S

P

G

D

T

T

A

A

K

R

M

Y

Y

Y

K

K

S

Q

E

H

G

G

I

I

S

R

S

W

I

V

V

V

V

I

A

G

E

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

F

H

L

L

N

G

V

G

R

R

V

A

I

I

L

I

A

T

K

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

A

P

L

L

T

T

F

F

V

A

D

D

K

P

A

A

D

D

Y

Y

D

N

K

K

I

I

Q

H

E

P

H

V

D

D

L

K

I

L

S

T

V

I

I

Q

G

G

L

L

T

K

E

D

F

F

A

A

P

P

G

G

R

K

N

P

F

L

K

K

V

C

V

I

L

I

H

K

H

H

E

P

D

N

G

G

T

T

K

Q

E

E

S

T

F

I

E

L

A

L

Q

N

H

H

T

T

Y

F

N

N

E

E

L

T

Q

Q

I

I

S

E

W

W

F

F

R

R

A

A

G

G

S

S

A

A

L

L

N

N

Q99 (= Q67) binding substrate
DSH 192:194 (= DSH 160:162) binding substrate
C385 (= C359) binding [4Fe-4S] cluster
C448 (= C422) binding [4Fe-4S] cluster
C451 (= C425) binding [4Fe-4S] cluster
R474 (= R448) binding substrate
R479 (= R453) binding substrate
R607 (= R579) binding substrate
SR 670:671 (= SR 642:643) binding substrate

Sites not aligning to the query:

28 modified: Pyrrolidone carboxylic acid

5acnA Structure of activated aconitase. Formation of the (4fe-4s) cluster in the crystal (see paper)
57% identity, 98% coverage: 12:745/747 of query aligns to 18:746/754 of 5acnA

query
sites
5acnA

Y

Y

A

D

A

L

Y

L

K

E

G

K

K

N

M

I

E

D

R

I

V

V

R

R

A

K

V

R

L

L

Q

N

H

R

P

P

L

L

T

T

L

L

A

S

E

E

K

K

I

I

L

V

Y

Y

T

G

H

H

L

L

F

-

D

D

G

D

K

P

E

A

V

N

K

Q

N

E

Y

I

T

E

R

R

G

G

E

K

D

T

Y

Y

V

L

S

R

F

L

R

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

N

S

A

S

G

G

R

L

E

P

Q

K

V

V

A

A

V

V

P

P

S

S

T

T

V

I

H

H

C

C

D
|
D

H
|
H

L

L

I

I

Q

E

A

A

Y

Q

R

L

G

G

A

G

R

E

E

K

D

D

I

L

A

R

T

R

A

A

T

K

K

D

T

I

N

N

E

Q

E

E

V

V

Y

Y

D

N

F

F

L

L

R

A

D

T

V

A

S

G

S

A

R

K

Y

Y

G

G

I

V

G

G

F

F

W

W

Q

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

N

N

Y

Y

A

A

F

Y

P

P

G

G

G

V

M

L

M

L

V

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

T

A

G

G

M

I

E

P

W

W

E

E

L

L

K
|
K

M

C

P

P

R

K

L

V

I

I

G

G

V

V

H

K

L

L

K

T

G

G

E

S

L

L

N

S

G

G

W

W

A

T

A

S

P

P

K

K

D

D

V

V

I

I

L

L

K

K

L

V

A

A

G

G

I

I

L

L

T

T

V

V

K

K

G

G

G

G

T

T

N
x
G

A

A

I

I

I

V

E

E

Y

Y

F

H

G

G

P

P

G

G

T

V

A

D

S

S

L

I

S

S

A

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

V

I

G

G

A

A

T

T

T

T

S

S

I

V

F

F

P

P

Y

Y

D

N

N

H

R

R

I

M

A

K

T

K

Y

Y

L

L

K

S

A

K

T

T

G

G

R

R

E

A

E

D

V

I

A

A

E

N

M

L

A

A

D

D

S

E

V

F

A

K

G

D

D

H

L

L

R

V

A

P

D

D

T

-

D

-

I

-

L

-

L

-

A

-

P

P

E

G

N

C

Y

H

Y

Y

D

D

R

Q

V

V

I

I

E

E

I

I

D

N

L

L

S

S

R

E

L

L

E

K

P

P

Y

H

I

I

N

N

G

G

P

P

F

F

T

T

P

P

D

D

A

L

A

A

T

H

P

P

I

V

S

A

E

E

F

V

A

G

E

S

K

V

V

A

L

E

A

K

N

E

G

G

Y

W

P

P

R

L

K

D

M

I

E

R

V

V

G

G

L

L

I

I

G

G

S

S

C
|
C

T

T

N

N

S

S

S

S

Y

Y

Q

E

D

D

L

M

S

G

R

R

A

S

V

A

S

A

L

V

A

A

R

K

Q

Q

V

A

E

L

K

A

K

H

H

G

L

L

K

K

V

C

A

K

A

S

P

Q

L

F

I

T

V

I

N

T

P

P

G

G

S

S

E

E

R

Q

I

I

R

R

A

A

T

T

A

I

E

E

R

R

D

D

G

G

M

Y

I

A

E

Q

T

V

F

L

E

R

K

D

V

V

G

G

A

G

T

I

I

V

M

L

A

A

N

N

A

A

C
|
C

G

G

P

P

C
|
C

I

I

G

G

Q

Q

W

W

K

D

R

R

E

K

T

D

D

I

N

K

P

K

T

G

R

E

K

K

N

N

S

T

I

I

V

V

T

T

S

S

F

Y

N
|
N

R
|
R

N

N

F

F

A

T

K

G

R

R

A

N

D

D

G

A

N

N

P

P

N

E

T

T

Y

H

A

A

F

F

V

V

A

T

S

S

P

P

E

E

L

I

T

V

M

T

A

A

L

L

T

A

I

I

A

A

G

G

D

T

L

L

C

K

F

F

N

N

P

P

L

E

T

T

D

D

A

F

L

L

V

T

N

G

R

K

E

D

G

G

E

K

K

K

V

F

K

K

L

L

S

E

E

A

P

P

V

D

G

A

E

D

E

E

L

L

P

P

P

R

E

A

G

E

F

F

A

D

E

P

G

G

S

Q

E

D

G

T

Y

Y

I

Q

-

H

P

P

P

P

R

K

-

D

S

S

E

S

K

G

T

Q

E

R

I

V

T

D

V

V

N

S

P

P

H

T

S

S

Q

Q

R

R

L

L

Q

Q

L

L

L

L

Q

E

P

P

F

F

P

D

A

K

W

W

E

D

G

G

T

K

D

D

L

L

L

E

N

D

M

L

P

Q

L

I

L

L

I

I

K

K

T

V

Q

K

G

G

K

K

C

C

T

T

T

T

D

D

H

H

I

I

S

S

M

A

A

A

G

G

P

P

W

W

L

L

R

K

F

F

R

R

G

G

H

H

L

L

E

D

N

N

I

I

S

S

D

N

N

N

M

L

L

L

M

I

G

G

A

A

V

I

N

N

A

I

F

E

N

N

G

R

E

K

T

A

N

N

S

S

V

V

W

R

N

N

R

A

S

V

T

T

N

Q

T

E

Y

F

G

G

P

P

V

V

S

P

G

D

T

T

A

A

K

R

M

Y

Y

Y

K

K

S

Q

E

H

G

G

I

I

S

R

S

W

I

V

V

V

V

I

A

G

E

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

F

H

L

L

N

G

V

G

R

R

V

A

I

I

L

I

A

T

K

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

A

P

L

L

T

T

F

F

V

A

D

D

K

P

A

A

D

D

Y

Y

D

N

K

K

I

I

Q

H

E

P

H

V

D

D

L

K

I

L

S

T

V

I

I

Q

G

G

L

L

T

K

E

D

F

F

A

A

P

P

G

G

R

K

N

P

F

L

K

K

V

C

V

I

L

I

H

K

H

H

E

P

D

N

G

G

T

T

K

Q

E

E

S

T

F

I

E

L

A

L

Q

N

H

H

T

T

Y

F

N

N

E

E

L

T

Q

Q

I

I

S

E

W

W

F

F

R

R

A

A

G

G

S

S

A

A

L

L

N

N

active site: D100 (= D95), H101 (= H96), D165 (= D160), R447 (= R448), S642 (= S641), R644 (= R643)
binding fe3-s4 cluster: I145 (= I140), H147 (= H142), H167 (= H162), C358 (= C359), C421 (= C422), C424 (= C425), N446 (= N447)
binding tricarballylic acid: K198 (= K193), G235 (≠ N230), R666 (= R665)

8acnA Crystal structures of aconitase with isocitrate and nitroisocitrate bound (see paper)
57% identity, 98% coverage: 12:745/747 of query aligns to 17:745/753 of 8acnA

query
sites
8acnA

Y

Y

A

D

A

L

Y

L

K

E

G

K

K

N

M

I

E

D

R

I

V

V

R

R

A

K

V

R

L

L

Q

N

H

R

P

P

L

L

T

T

L

L

A

S

E

E

K

K

I

I

L

V

Y

Y

T

G

H

H

L

L

F

-

D

D

G

D

K

P

E

A

V

N

K

Q

N

E

Y

I

T

E

R

R

G

G

E

K

D

T

Y

Y

V

L

S

R

F

L

R

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

N

S

A

S

G

G

R

L

E

P

Q

K

V

V

A

A

V

V

P

P

S

S

T

T

V

I

H

H

C

C

D
|
D

H
|
H

L

L

I

I

Q

E

A

A

Y

Q

R

L

G

G

A

G

R

E

E

K

D

D

I

L

A

R

T

R

A

A

T

K

K

D

T

I

N

N

E

Q

E

E

V

V

Y

Y

D

N

F

F

L

L

R

A

D

T

V

A

S

G

S

A

R

K

Y

Y

G

G

I

V

G

G

F

F

W

W

Q

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

N

N

Y

Y

A

A

F

Y

P

P

G

G

G

V

M

L

M

L

V

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

T

A

G

G

M

I

E

P

W

W

E

E

L

L

K

K

M

C

P

P

R

K

L

V

I

I

G

G

V

V

H

K

L

L

K

T

G

G

E

S

L

L

N

S

G

G

W

W

A

T

A

S

P

P

K

K

D

D

V

V

I

I

L

L

K

K

L

V

A

A

G

G

I

I

L

L

T

T

V

V

K

K

G

G

G

G

T

T

N

G

A

A

I

I

I

V

E

E

Y

Y

F

H

G

G

P

P

G

G

T

V

A

D

S

S

L

I

S

S

A

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

V

I

G

G

A

A

T

T

T

T

S

S

I

V

F

F

P

P

Y

Y

D

N

N

H

R

R

I

M

A

K

T

K

Y

Y

L

L

K

S

A

K

T

T

G

G

R

R

E

A

E

D

V

I

A

A

E

N

M

L

A

A

D

D

S

E

V

F

A

K

G

D

D

H

L

L

R

V

A

P

D

D

T

S

D

G

I

C

L

-

L

-

A

-

P

-

E

-

N

-

Y

H

Y

Y

D

D

R

Q

V

L

I

I

E

E

I

I

D

N

L

L

S

S

R

E

L

L

E

K

P

P

Y

H

I

I

N

N

G

G

P

P

F

F

T

T

P

P

D

D

A

L

A

A

T

H

P

P

I

V

S

A

E

E

F

V

A

G

E

S

K

V

V

A

L

E

A

K

N

E

G

G

Y

W

P

P

R

L

K

D

M

I

E

R

V

V

G

G

L

L

I

I

G

G

S
|
S

C
|
C

T

T

N

N

S

S

S

S

Y

Y

Q

E

D

D

L

M

S

G

R

R

A

S

V

A

S

A

L

V

A

A

R

K

Q

Q

V

A

E

L

K

A

K

H

H

G

L

L

K

K

V

C

A

K

A

S

P

Q

L

F

I

T

V

I

N

T

P

P

G

G

S

S

E

E

R

Q

I

I

R

R

A

A

T

T

A

I

E

E

R

R

D

D

G

G

M

Y

I

A

E

Q

T

V

F

L

E

R

K

D

V

V

G

G

A

G

T

I

I

V

M

L

A

A

N

N

A

A

C
|
C

G

G

P

P

C
|
C

I
|
I

G

G

Q

Q

W

W

K

D

R

R

E

K

T

D

D

I

N

K

P

K

T

G

R

E

K

K

N

N

S

T

I

I

V

V

T

T

S

S

F

Y

N

N

R
|
R

N

N

F

F

A

T

K

G

R
|
R

A

N

D

D

G

A

N

N

P

P

N

E

T

T

Y

H

A

A

F

F

V

V

A

T

S

S

P

P

E

E

L

I

T

V

M

T

A

A

L

L

T

A

I

I

A

A

G

G

D

T

L

L

C

K

F

F

N

N

P

P

L

E

T

T

D

D

A

F

L

L

V

T

N

G

R

K

E

D

G

G

E

K

K

K

V

F

K

K

L

L

S

E

E

A

P

P

V

D

G

A

E

D

E

E

L

L

P

P

P

R

E

A

G

E

F

F

A

D

E

P

G

G

S

Q

E

D

G

T

Y

Y

I

Q

-

H

P

P

P

P

R

K

-

D

S

S

E

S

K

G

T

Q

E

R

I

V

T

D

V

V

N

S

P

P

H

T

S

S

Q

Q

R

R

L

L

Q

Q

L

L

L

L

Q

E

P

P

F

F

P

D

A

K

W

W

E

D

G

G

T

K

D

D

L

L

L

E

N

D

M

L

P

Q

L

I

L

L

I

I

K

K

T

V

Q

K

G

G

K

K

C

C

T

T

T

T

D

D

H

H

I

I

S

S

M

A

A

A

G

G

P

P

W

W

L

L

R

K

F

F

R
|
R

G

G

H

H

L

L

E

D

N

N

I

I

S

S

D

N

N

N

M

L

L

L

M

I

G

G

A

A

V

I

N

N

A

S

F

E

N

N

G

R

E

K

T

A

N

N

S

S

V

V

W

R

N

N

R

A

S

V

T

T

N

Q

T

E

Y

F

G

G

P

P

V

V

S

P

G

D

T

T

A

A

K

R

M

Y

Y

Y

K

K

S

Q

E

H

G

G

I

I

S

R

S

W

I

V

V

V

V

I

A

G

E

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

F

F

L

L

N

G

V

G

R

R

V

A

I

I

L

I

A

T

K

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

A

P

L

L

T

T

F

F

V

A

D

D

K

P

A

A

D

D

Y

Y

D

N

K

K

I

I

Q

H

E

P

H

V

D

D

L

K

I

L

S

T

V

I

I

Q

G

G

L

L

T

K

E

D

F

F

A

A

P

P

G

G

R

K

N

P

F

L

K

T

V

C

V

I

L

I

H

K

H

H

E

P

D

N

G

G

T

T

K

Q

E

E

S

T

F

I

E

L

A

L

Q

N

H

H

T

T

Y

F

N

N

E

E

L

T

Q

Q

I

I

S

E

W

W

F

F

R

R

A

A

G

G

S

S

A

A

L

L

N

N

active site: D99 (= D95), H100 (= H96), D164 (= D160), R446 (= R448), S641 (= S641), R643 (= R643)
binding nitroisocitric acid: Q71 (= Q67), T74 (= T70), H100 (= H96), D164 (= D160), S165 (= S161), R446 (= R448), R451 (= R453), R579 (= R579), S641 (= S641), S642 (= S642), R643 (= R643)
binding iron/sulfur cluster: H100 (= H96), D164 (= D160), H166 (= H162), S356 (= S358), C357 (= C359), C420 (= C422), C423 (= C425), I424 (= I426)

1fghA Complex with 4-hydroxy-trans-aconitate (see paper)
57% identity, 98% coverage: 12:745/747 of query aligns to 17:745/753 of 1fghA

query
sites
1fghA

Y

Y

A

D

A

L

Y

L

K

E

G

K

K

N

M

I

E

D

R

I

V

V

R

R

A

K

V

R

L

L

Q

N

H

R

P

P

L

L

T

T

L

L

A

S

E

E

K

K

I

I

L

V

Y

Y

T

G

H

H

L

L

F

-

D

D

G

D

K

P

E

A

V

N

K

Q

N

E

Y

I

T

E

R

R

G

G

E

K

D

T

Y

Y

V

L

S

R

F

L

R

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

N

S

A

S

G

G

R

L

E

P

Q

K

V

V

A

A

V

V

P

P

S

S

T

T

V

I

H

H

C

C

D
|
D

H
|
H

L

L

I

I

Q

E

A

A

Y

Q

R

L

G

G

A

G

R

E

E

K

D

D

I

L

A

R

T

R

A

A

T

K

K

D

T

I

N

N

E

Q

E

E

V

V

Y

Y

D

N

F

F

L

L

R

A

D

T

V

A

S

G

S

A

R

K

Y

Y

G

G

I

V

G

G

F

F

W

W

Q

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

N

N

Y

Y

A

A

F

Y

P

P

G

G

G

V

M

L

M

L

V

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

T

A

G

G

M

I

E

P

W

W

E

E

L

L

K

K

M

C

P

P

R

K

L

V

I

I

G

G

V

V

H

K

L

L

K

T

G

G

E

S

L

L

N

S

G

G

W

W

A

T

A

S

P

P

K

K

D

D

V

V

I

I

L

L

K

K

L

V

A

A

G

G

I

I

L

L

T

T

V

V

K

K

G

G

G

G

T

T

N

G

A

A

I

I

I

V

E

E

Y

Y

F

H

G

G

P

P

G

G

T

V

A

D

S

S

L

I

S

S

A

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

V

I

G

G

A

A

T

T

T

T

S

S

I

V

F

F

P

P

Y

Y

D

N

N

H

R

R

I

M

A

K

T

K

Y

Y

L

L

K

S

A

K

T

T

G

G

R

R

E

A

E

D

V

I

A

A

E

N

M

L

A

A

D

D

S

E

V

F

A

K

G

D

D

H

L

L

R

V

A

P

D

D

T

S

D

G

I

C

L

-

L

-

A

-

P

-

E

-

N

-

Y

H

Y

Y

D

D

R

Q

V

L

I

I

E

E

I

I

D

N

L

L

S

S

R

E

L

L

E

K

P

P

Y

H

I

I

N

N

G

G

P

P

F

F

T

T

P

P

D

D

A

L

A

A

T

H

P

P

I

V

S

A

E

E

F

V

A

G

E

S

K

V

V

A

L

E

A

K

N

E

G

G

Y

W

P

P

R

L

K

D

M

I

E

R

V

V

G

G

L

L

I

I

G

G

S
|
S

C
|
C

T

T

N

N

S

S

S

S

Y

Y

Q

E

D

D

L

M

S

G

R

R

A

S

V

A

S

A

L

V

A

A

R

K

Q

Q

V

A

E

L

K

A

K

H

H

G

L

L

K

K

V

C

A

K

A

S

P

Q

L

F

I

T

V

I

N

T

P

P

G

G

S

S

E

E

R

Q

I

I

R

R

A

A

T

T

A

I

E

E

R

R

D

D

G

G

M

Y

I

A

E

Q

T

V

F

L

E

R

K

D

V

V

G

G

A

G

T

I

I

V

M

L

A

A

N

N

A

A

C
|
C

G

G

P

P

C
|
C

I
|
I

G

G

Q

Q

W

W

K

D

R

R

E

K

T

D

D

I

N

K

P

K

T

G

R

E

K

K

N

N

S

T

I

I

V

V

T

T

S

S

F

Y

N

N

R
|
R

N

N

F

F

A

T

K

G

R
|
R

A

N

D

D

G

A

N

N

P

P

N

E

T

T

Y

H

A

A

F

F

V

V

A

T

S

S

P

P

E

E

L

I

T

V

M

T

A

A

L

L

T

A

I

I

A

A

G

G

D

T

L

L

C

K

F

F

N

N

P

P

L

E

T

T

D

D

A

F

L

L

V

T

N

G

R

K

E

D

G

G

E

K

K

K

V

F

K

K

L

L

S

E

E

A

P

P

V

D

G

A

E

D

E

E

L

L

P

P

P

R

E

A

G

E

F

F

A

D

E

P

G

G

S

Q

E

D

G

T

Y

Y

I

Q

-

H

P

P

P

P

R

K

-

D

S

S

E

S

K

G

T

Q

E

R

I

V

T

D

V

V

N

S

P

P

H

T

S

S

Q

Q

R

R

L

L

Q

Q

L

L

L

L

Q

E

P

P

F

F

P

D

A

K

W

W

E

D

G

G

T

K

D

D

L

L

L

E

N

D

M

L

P

Q

L

I

L

L

I

I

K

K

T

V

Q

K

G

G

K

K

C

C

T

T

T

T

D

D

H

H

I

I

S

S

M

A

A

A

G

G

P

P

W

W

L

L

R

K

F

F

R
|
R

G

G

H

H

L

L

E

D

N

N

I

I

S

S

D

N

N

N

M

L

L

L

M

I

G

G

A

A

V

I

N

N

A

S

F

E

N

N

G

R

E

K

T

A

N

N

S

S

V

V

W

R

N

N

R

A

S

V

T

T

N

Q

T

E

Y

F

G

G

P

P

V

V

S

P

G

D

T

T

A

A

K

R

M

Y

Y

Y

K

K

S

Q

E

H

G

G

I

I

S

R

S

W

I

V

V

V

V

I

A

G

E

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

F

F

L

L

N

G

V

G

R

R

V

A

I

I

L

I

A

T

K

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

A

P

L

L

T

T

F

F

V

A

D

D

K

P

A

A

D

D

Y

Y

D

N

K

K

I

I

Q

H

E

P

H

V

D

D

L

K

I

L

S

T

V

I

I

Q

G

G

L

L

T

K

E

D

F

F

A

A

P

P

G

G

R

K

N

P

F

L

K

T

V

C

V

I

L

I

H

K

H

H

E

P

D

N

G

G

T

T

K

Q

E

E

S

T

F

I

E

L

A

L

Q

N

H

H

T

T

Y

F

N

N

E

E

L

T

Q

Q

I

I

S

E

W

W

F

F

R

R

A

A

G

G

S

S

A

A

L

L

N

N

active site: D99 (= D95), H100 (= H96), D164 (= D160), R446 (= R448), S641 (= S641), R643 (= R643)
binding 4-hydroxy-aconitate ion: Q71 (= Q67), T74 (= T70), H100 (= H96), D164 (= D160), S165 (= S161), R446 (= R448), R451 (= R453), R579 (= R579), S641 (= S641), S642 (= S642), R643 (= R643)
binding iron/sulfur cluster: H100 (= H96), D164 (= D160), H166 (= H162), S356 (= S358), C357 (= C359), C420 (= C422), C423 (= C425), I424 (= I426), R451 (= R453)

1amjA Steric and conformational features of the aconitase mechanism (see paper)
57% identity, 98% coverage: 12:745/747 of query aligns to 17:745/753 of 1amjA

query
sites
1amjA

Y

Y

A

D

A

L

Y

L

K

E

G

K

K

N

M

I

E

D

R

I

V

V

R

R

A

K

V

R

L

L

Q

N

H

R

P

P

L

L

T

T

L

L

A

S

E

E

K

K

I

I

L

V

Y

Y

T

G

H

H

L

L

F

-

D

D

G

D

K

P

E

A

V

N

K

Q

N

E

Y

I

T

E

R

R

G

G

E

K

D

T

Y

Y

V

L

S

R

F

L

R

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

N

S

A

S

G

G

R

L

E

P

Q

K

V

V

A

A

V

V

P

P

S

S

T

T

V

I

H

H

C

C

D
|
D

H
|
H

L

L

I

I

Q

E

A

A

Y

Q

R

L

G

G

A

G

R

E

E

K

D

D

I

L

A

R

T

R

A

A

T

K

K

D

T

I

N

N

E

Q

E

E

V

V

Y

Y

D

N

F

F

L

L

R

A

D

T

V

A

S

G

S

A

R

K

Y

Y

G

G

I

V

G

G

F

F

W

W

Q

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

N

N

Y

Y

A

A

F

Y

P

P

G

G

G

V

M

L

M

L

V

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

T

A

G

G

M

I

E

P

W

W

E

E

L

L

K

K

M

C

P

P

R

K

L

V

I

I

G

G

V

V

H

K

L

L

K

T

G

G

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S

L

L

N

S

G

G

W

W

A

T

A

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P

P

K

K

D

D

V

V

I

I

L

L

K

K

L

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A

A

G

G

I

I

L

L

T

T

V

V

K

K

G

G

G

G

T

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N

G

A

A

I

I

I

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Y

Y

F

H

G

G

P

P

G

G

T

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A

D

S

S

L

I

S

S

A

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

V

I

G

G

A

A

T

T

T

T

S

S

I

V

F

F

P

P

Y

Y

D

N

N

H

R

R

I

M

A

K

T

K

Y

Y

L

L

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S

A

K

T

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G

G

R

R

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A

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D

V

I

A

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N

M

L

A

A

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D

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F

A

K

G

D

D

H

L

L

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V

A

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D

D

T

S

D

G

I

C

L

-

L

-

A

-

P

-

E

-

N

-

Y

H

Y

Y

D

D

R

Q

V

L

I

I

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I

I

D

N

L

L

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S

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L

L

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K

P

P

Y

H

I

I

N

N

G

G

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F

F

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P

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D

D

A

L

A

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P

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A

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K

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V

A

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A

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N

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L

K

D

M

I

E

R

V

V

G

G

L

L

I

I

G

G

S

S

C
|
C

T

T

N

N

S

S

S

S

Y

Y

Q

E

D

D

L

M

S

G

R

R

A

S

V

A

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A

L

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A

A

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K

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Q

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A

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D

D

G

G

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Y

I

A

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T

V

F

L

E

R

K

D

V

V

G

G

A

G

T

I

I

V

M

L

A

A

N

N

A

A

C
|
C

G

G

P

P

C
|
C

I

I

G

G

Q

Q

W

W

K

D

R

R

E

K

T

D

D

I

N

K

P

K

T

G

R

E

K

K

N

N

S

T

I

I

V

V

T

T

S

S

F

Y

N

N

R
|
R

N

N

F

F

A

T

K

G

R

R

A

N

D

D

G

A

N

N

P

P

N

E

T

T

Y

H

A

A

F

F

V

V

A

T

S

S

P

P

E

E

L

I

T

V

M

T

A

A

L

L

T

A

I

I

A

A

G

G

D

T

L

L

C

K

F

F

N

N

P

P

L

E

T

T

D

D

A

F

L

L

V

T

N

G

R

K

E

D

G

G

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K

K

K

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F

K

K

L

L

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A

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D

G

A

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D

E

E

L

L

P

P

P

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E

A

G

E

F

F

A

D

E

P

G

G

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Q

E

D

G

T

Y

Y

I

Q

-

H

P

P

P

P

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K

-

D

S

S

E

S

K

G

T

Q

E

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I

V

T

D

V

V

N

S

P

P

H

T

S

S

Q

Q

R

R

L

L

Q

Q

L

L

L

L

Q

E

P

P

F

F

P

D

A

K

W

W

E

D

G

G

T

K

D

D

L

L

L

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N

D

M

L

P

Q

L

I

L

L

I

I

K

K

T

V

Q

K

G

G

K

K

C

C

T

T

T

T

D

D

H

H

I

I

S

S

M

A

A

A

G

G

P

P

W

W

L

L

R

K

F

F

R
|
R

G

G

H

H

L

L

E

D

N

N

I

I

S

S

D

N

N

N

M

L

L

L

M

I

G

G

A

A

V

I

N

N

A

S

F

E

N

N

G

R

E

K

T

A

N

N

S

S

V

V

W

R

N

N

R

A

S

V

T

T

N

Q

T

E

Y

F

G

G

P

P

V

V

S

P

G

D

T

T

A

A

K

R

M

Y

Y

Y

K

K

S

Q

E

H

G

G

I

I

S

R

S

W

I

V

V

V

V

I

A

G

E

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

F

F

L

L

N

G

V

G

R

R

V

A

I

I

L

I

A

T

K

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

A

P

L

L

T

T

F

F

V

A

D

D

K

P

A

A

D

D

Y

Y

D

N

K

K

I

I

Q

H

E

P

H

V

D

D

L

K

I

L

S

T

V

I

I

Q

G

G

L

L

T

K

E

D

F

F

A

A

P

P

G

G

R

K

N

P

F

L

K

T

V

C

V

I

L

I

H

K

H

H

E

P

D

N

G

G

T

T

K

Q

E

E

S

T

F

I

E

L

A

L

Q

N

H

H

T

T

Y

F

N

N

E

E

L

T

Q

Q

I

I

S

E

W

W

F

F

R

R

A

A

G

G

S

S

A

A

L

L

N

N

active site: D99 (= D95), H100 (= H96), D164 (= D160), R446 (= R448), S641 (= S641), R643 (= R643)
binding iron/sulfur cluster: I144 (= I140), H166 (= H162), C357 (= C359), C420 (= C422), C423 (= C425)
binding sulfate ion: Q71 (= Q67), R579 (= R579), R643 (= R643)

1amiA Steric and conformational features of the aconitase mechanism (see paper)
57% identity, 98% coverage: 12:745/747 of query aligns to 17:745/753 of 1amiA

query
sites
1amiA

Y

Y

A

D

A

L

Y

L

K

E

G

K

K

N

M

I

E

D

R

I

V

V

R

R

A

K

V

R

L

L

Q

N

H

R

P

P

L

L

T

T

L

L

A

S

E

E

K

K

I

I

L

V

Y

Y

T

G

H

H

L

L

F

-

D

D

G

D

K

P

E

A

V

N

K

Q

N

E

Y

I

T

E

R

R

G

G

E

K

D

T

Y

Y

V

L

S

R

F

L

R

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

N

S

A

S

G

G

R

L

E

P

Q

K

V

V

A

A

V

V

P

P

S

S

T

T

V

I

H

H

C

C

D
|
D

H
|
H

L

L

I

I

Q

E

A

A

Y

Q

R

L

G

G

A

G

R

E

E

K

D

D

I

L

A

R

T

R

A

A

T

K

K

D

T

I

N

N

E

Q

E

E

V

V

Y

Y

D

N

F

F

L

L

R

A

D

T

V

A

S

G

S

A

R

K

Y

Y

G

G

I

V

G

G

F

F

W

W

Q

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

N

N

Y

Y

A

A

F

Y

P

P

G

G

G

V

M

L

M

L

V

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

T

A

G

G

M

I

E

P

W

W

E

E

L

L

K

K

M

C

P

P

R

K

L

V

I

I

G

G

V

V

H

K

L

L

K

T

G

G

E

S

L