SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_043919822.1 NCBI__GCF_000877395.1:WP_043919822.1 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)

3pckM Structure of protocatechuate 3,4-dioxygenase complexed with 6- hydroxynicotinic acid n-oxide (see paper)
60% identity, 99% coverage: 3:230/231 of query aligns to 8:233/233 of 3pckM

query
sites
3pckM

F

F

R

V

P

I

R

R

D

D

P

R

A

N

R

W

H

H

P

P

P

K

A

A

L

L

A

T

P

P

A

D

Y
|
Y

K

K

T

T

S

S

V

I

T

A

R

R

S

S

P

P

R

R

L

Q

P

A

L

L

L

V

S

S

L

I

D

P

P

Q

G

S

P

I

T

S

E

E

R

T

T

T

G

G

P

P

V

N

F

F

R

S

P

H

D

L

D

G

L

F

G

G

Q

A

M

H

D

D

A

H

D

D

L

L

S

L

N

N

Y

F

G

G

E

-

A

-

A

L

P

P

I

I

G

G

E

E

R

R

I

I

L

I

I

V

H

A

G

G

R

R

V

V

L

V

D

D

G

Q

N

Y

G

G

R

K

P

P

V

V

P

P

H

N

T

T

L

L

V

V

E

E

V

M

W

W

Q

Q

A

A

N

N

A

A

S

G

G

G

R

R

Y
|
Y

R

R

H

H

V

K

R

N

D

D

G

R

Y

Y

V

L

G

A

A

P

L

L

D

D

P

P

D

N

F

F

G

G

C

V

G

G

R

R

C

C

L

L

T

T

G

D

E

S

D

D

G

G

T

Y

Y

Y

A

S

F

F

R

R

T

T

V

I

K

K

P

P

G

G

A

P

Y
|
Y

P

P

W
|
W

R

R

N

N

T

G

R

P

N

N

D

D

W

W

R
|
R

P

P

A

A

H
|
H

I

I

H
|
H

F

F

S

G

V

I

F

S

G

G

T

P

A

S

F

I

L

A

Q

T

R

K

L

L

V

I

T

T

Q

Q

C

L

Y

Y

F

F

E

E

G

G

D

D

P

P

L

L

I

I

A

P

R

M

C

C

P

P

I
|
I

A

V

Q

K

S

S

I

I

G

A

D

N

P

P

V

E

A

A

V

V

D

Q

A

Q

L

L

V

I

A

A

N

K

L

L

D

D

M

M

G

N

Q

N

T

A

R

N

P

P

F

M

D

D

M

C

I

L

A

A

Y

Y

R

R

F

F

D

D

I

I

V

V

L

L

R

R

G

G

R

Q

R

R

A

K

T

T

W

H

F

F

E

E

active site: Y105 (= Y102), Y144 (= Y141), R154 (= R151), H157 (= H154), H159 (= H156)
binding fe (iii) ion: Y105 (= Y102), H157 (= H154), H159 (= H156)
binding 6-hydroxyisonicotinic acid n-oxide: Y24 (= Y19), Y105 (= Y102), W146 (= W143), R154 (= R151), H157 (= H154), H159 (= H156), I188 (= I185)

3pcjM Structure of protocatechuate 3,4-dioxygenase complexed with 2- hydroxyisonicotinic acid n-oxide (see paper)
60% identity, 99% coverage: 3:230/231 of query aligns to 8:233/233 of 3pcjM

query
sites
3pcjM

F

F

R

V

P

I

R

R

D

D

P

R

A

N

R

W

H

H

P

P

P

K

A

A

L

L

A

T

P

P

A

D

Y
|
Y

K

K

T

T

S

S

V

I

T

A

R

R

S

S

P

P

R

R

L

Q

P

A

L

L

L

V

S

S

L

I

D

P

P

Q

G

S

P

I

T

S

E

E

R

T

T

T

G

G

P

P

V

N

F

F

R

S

P

H

D

L

D

G

L

F

G

G

Q

A

M

H

D

D

A

H

D

D

L

L

S

L

N

N

Y

F

G

G

E

-

A

-

A

L

P

P

I

I

G

G

E

E

R

R

I

I

L

I

I

V

H

A

G

G

R

R

V

V

L

V

D

D

G

Q

N

Y

G

G

R

K

P

P

V

V

P

P

H

N

T

T

L

L

V

V

E

E

V

M

W

W

Q

Q

A

A

N

N

A

A

S

G

G

G

R

R

Y
|
Y

R

R

H

H

V

K

R

N

D

D

G

R

Y

Y

V

L

G

A

A

P

L

L

D

D

P

P

D

N

F

F

G

G

C

V

G

G

R

R

C

C

L

L

T

T

G

D

E

S

D

D

G

G

T

Y

Y

Y

A

S

F

F

R

R

T

T

V

I

K

K

P

P

G

G

A

P

Y
|
Y

P

P

W
|
W

R

R

N

N

T

G

R

P

N

N

D

D

W

W

R
|
R

P

P

A

A

H
|
H

I

I

H
|
H

F

F

S

G

V

I

F

S

G

G

T

P

A

S

F

I

L

A

Q

T

R

K

L

L

V

I

T

T

Q

Q

C

L

Y

Y

F

F

E

E

G

G

D

D

P

P

L

L

I

I

A

P

R

M

C

C

P

P

I

I

A

V

Q

K

S

S

I

I

G

A

D

N

P

P

V

E

A

A

V

V

D

Q

A

Q

L

L

V

I

A

A

N

K

L

L

D

D

M

M

G

N

Q

N

T

A

R

N

P

P

F

M

D

D

M

C

I

L

A

A

Y

Y

R

R

F

F

D

D

I

I

V

V

L

L

R

R

G

G

R

Q

R

R

A

K

T

T

W

H

F

F

E

E

active site: Y105 (= Y102), Y144 (= Y141), R154 (= R151), H157 (= H154), H159 (= H156)
binding fe (iii) ion: Y105 (= Y102), H157 (= H154), H159 (= H156)
binding 2-hydroxyisonicotinic acid n-oxide: Y24 (= Y19), Y144 (= Y141), W146 (= W143), R154 (= R151), H157 (= H154), H159 (= H156)

3pciM Structure of protocatechuate 3,4-dioxygenase complexed with 3-iodo-4- hydroxybenzoate (see paper)
60% identity, 99% coverage: 3:230/231 of query aligns to 8:233/233 of 3pciM

query
sites
3pciM

F

F

R

V

P

I

R

R

D

D

P

R

A

N

R

W

H

H

P

P

P

K

A

A

L

L

A

T

P

P

A

D

Y

Y

K

K

T

T

S

S

V

I

T

A

R

R

S

S

P

P

R

R

L

Q

P

A

L

L

L

V

S

S

L

I

D

P

P

Q

G

S

P

I

T

S

E

E

R

T

T

T

G

G

P

P

V

N

F

F

R

S

P

H

D

L

D

G

L

F

G

G

Q

A

M

H

D

D

A

H

D

D

L

L

S

L

N

N

Y

F

G

G

E

-

A

-

A

L

P

P

I

I

G

G

E

E

R

R

I

I

L

I

I

V

H

A

G

G

R

R

V

V

L

V

D

D

G

Q

N

Y

G

G

R

K

P

P

V

V

P

P

H

N

T

T

L

L

V

V

E

E

V

M

W

W

Q

Q

A

A

N

N

A

A

S

G

G

G

R

R

Y
|
Y

R

R

H

H

V

K

R

N

D

D

G

R

Y

Y

V

L

G

A

A

P

L

L

D

D

P

P

D

N

F

F

G

G

C

V

G

G

R

R

C

C

L

L

T

T

G

D

E

S

D

D

G

G

T

Y

Y

Y

A

S

F

F

R

R

T

T

V

I

K

K

P

P

G

G

A

P

Y
|
Y

P

P

W

W

R

R

N

N

T

G

R

P

N

N

D

D

W

W

R
|
R

P

P

A

A

H
|
H

I

I

H
|
H

F

F

S

G

V

I

F

S

G

G

T

P

A

S

F

I

L

A

Q

T

R

K

L

L

V

I

T

T

Q

Q

C

L

Y

Y

F

F

E

E

G

G

D

D

P

P

L

L

I

I

A

P

R

M

C

C

P

P

I

I

A

V

Q

K

S

S

I

I

G

A

D

N

P

P

V

E

A

A

V

V

D

Q

A

Q

L

L

V

I

A

A

N

K

L

L

D

D

M

M

G

N

Q

N

T

A

R

N

P

P

F

M

D

D

M

C

I

L

A

A

Y

Y

R

R

F

F

D

D

I

I

V

V

L

L

R

R

G

G

R

Q

R

R

A

K

T

T

W

H

F

F

E

E

active site: Y105 (= Y102), Y144 (= Y141), R154 (= R151), H157 (= H154), H159 (= H156)
binding fe (iii) ion: Y105 (= Y102), Y144 (= Y141), H157 (= H154), H159 (= H156)
binding 3-iodo-4-hydroxybenzoic acid: Y105 (= Y102), Y144 (= Y141), H159 (= H156)

3pchM Structure of protocatechuate 3,4-dioxygenase complexed with 3-chloro- 4-hydroxybenzoate (see paper)
60% identity, 99% coverage: 3:230/231 of query aligns to 8:233/233 of 3pchM

query
sites
3pchM

F

F

R

V

P

I

R

R

D

D

P

R

A

N

R

W

H

H

P

P

P

K

A

A

L

L

A

T

P

P

A

D

Y
|
Y

K

K

T

T

S

S

V

I

T

A

R

R

S

S

P

P

R

R

L

Q

P

A

L

L

L

V

S

S

L

I

D

P

P

Q

G

S

P

I

T

S

E

E

R

T

T

T

G

G

P

P

V

N

F

F

R

S

P

H

D

L

D

G

L

F

G

G

Q

A

M

H

D

D

A

H

D

D

L

L

S

L

N

N

Y

F

G

G

E

-

A

-

A

L

P

P

I

I

G

G

E

E

R

R

I

I

L

I

I

V

H

A

G

G

R

R

V

V

L

V

D

D

G

Q

N

Y

G

G

R

K

P

P

V

V

P

P

H

N

T

T

L

L

V

V

E

E

V

M

W

W

Q

Q

A

A

N

N

A

A

S

G

G

G

R

R

Y
|
Y

R

R

H

H

V

K

R

N

D

D

G

R

Y

Y

V

L

G

A

A

P

L

L

D

D

P

P

D

N

F

F

G

G

C

V

G

G

R

R

C

C

L

L

T

T

G

D

E

S

D

D

G

G

T

Y

Y

Y

A

S

F

F

R

R

T

T

V

I

K

K

P

P

G

G

A

P

Y
|
Y

P

P

W
|
W

R

R

N

N

T

G

R

P

N

N

D

D

W

W

R
|
R

P

P

A

A

H
|
H

I

I

H
|
H

F

F

S

G

V

I

F

S

G

G

T

P

A

S

F

I

L

A

Q

T

R

K

L

L

V

I

T

T

Q
|
Q

C

L

Y

Y

F

F

E

E

G

G

D

D

P

P

L

L

I

I

A

P

R

M

C

C

P

P

I
|
I

A

V

Q

K

S

S

I

I

G

A

D

N

P

P

V

E

A

A

V

V

D

Q

A

Q

L

L

V

I

A

A

N

K

L

L

D

D

M

M

G

N

Q

N

T

A

R

N

P

P

F

M

D

D

M

C

I

L

A

A

Y

Y

R

R

F

F

D

D

I

I

V

V

L

L

R

R

G

G

R

Q

R

R

A

K

T

T

W

H

F

F

E

E

active site: Y105 (= Y102), Y144 (= Y141), R154 (= R151), H157 (= H154), H159 (= H156)
binding 3-chloro-4-hydroxybenzoic acid: Y24 (= Y19), Y144 (= Y141), W146 (= W143), R154 (= R151), H157 (= H154), H159 (= H156), Q174 (= Q171), I188 (= I185)
binding fe (iii) ion: Y105 (= Y102), Y144 (= Y141), H157 (= H154), H159 (= H156)

3pcgM Structure of protocatechuate 3,4-dioxygenase complexed with the inhibitor 4-hydroxyphenylacetate (see paper)
60% identity, 99% coverage: 3:230/231 of query aligns to 8:233/233 of 3pcgM

query
sites
3pcgM

F

F

R

V

P

I

R

R

D

D

P

R

A

N

R

W

H

H

P

P

P

K

A

A

L

L

A

T

P

P

A

D

Y
|
Y

K

K

T

T

S

S

V

I

T

A

R

R

S

S

P

P

R

R

L

Q

P

A

L

L

L

V

S

S

L

I

D

P

P

Q

G

S

P

I

T

S

E

E

R

T

T

T

G

G

P

P

V

N

F

F

R

S

P

H

D

L

D

G

L

F

G

G

Q

A

M

H

D

D

A

H

D

D

L

L

S

L

N

N

Y

F

G

G

E

-

A

-

A

L

P

P

I

I

G

G

E

E

R

R

I

I

L

I

I

V

H

A

G

G

R

R

V

V

L

V

D

D

G

Q

N

Y

G

G

R

K

P

P

V

V

P

P

H

N

T

T

L

L

V

V

E

E

V

M

W

W

Q

Q

A

A

N

N

A

A

S

G

G

G

R

R

Y
|
Y

R

R

H

H

V

K

R

N

D

D

G

R

Y

Y

V

L

G

A

A

P

L

L

D

D

P

P

D

N

F

F

G

G

C

V

G

G

R

R

C

C

L

L

T

T

G

D

E

S

D

D

G

G

T

Y

Y

Y

A

S

F

F

R

R

T

T

V

I

K

K

P

P

G

G

A

P

Y
|
Y

P

P

W
|
W

R

R

N

N

T

G

R

P

N

N

D

D

W

W

R
|
R

P

P

A

A

H
|
H

I

I

H
|
H

F

F

S

G

V

I

F

S

G

G

T

P

A

S

F

I

L

A

Q

T

R

K

L

L

V

I

T

T

Q

Q

C

L

Y

Y

F

F

E

E

G

G

D

D

P

P

L

L

I

I

A

P

R

M

C

C

P

P

I
|
I

A

V

Q

K

S

S

I

I

G

A

D

N

P

P

V

E

A

A

V

V

D

Q

A

Q

L

L

V

I

A

A

N

K

L

L

D

D

M

M

G

N

Q

N

T

A

R

N

P

P

F

M

D

D

M

C

I

L

A

A

Y

Y

R

R

F

F

D

D

I

I

V

V

L

L

R

R

G

G

R

Q

R

R

A

K

T

T

W

H

F

F

E

E

active site: Y105 (= Y102), Y144 (= Y141), R154 (= R151), H157 (= H154), H159 (= H156)
binding 4-hydroxyphenylacetate: Y24 (= Y19), Y105 (= Y102), Y144 (= Y141), W146 (= W143), R154 (= R151), H159 (= H156), I188 (= I185)
binding fe (iii) ion: Y105 (= Y102), Y144 (= Y141), H157 (= H154), H159 (= H156)

3pcfM Structure of protocatechuate 3,4-dioxygenase complexed with 3-fluro-4- hydroxybenzoate (see paper)
60% identity, 99% coverage: 3:230/231 of query aligns to 8:233/233 of 3pcfM

query
sites
3pcfM

F

F

R

V

P

I

R

R

D

D

P

R

A

N

R

W

H

H

P

P

P

K

A

A

L

L

A

T

P
|
P

A

D

Y
|
Y

K

K

T

T

S

S

V
x
I

T

A

R

R

S

S

P

P

R

R

L

Q

P

A

L

L

L

V

S

S

L

I

D

P

P

Q

G

S

P

I

T

S

E

E

R

T

T

T

G

G

P

P

V

N

F

F

R

S

P

H

D

L

D

G

L

F

G

G

Q

A

M

H

D

D

A

H

D

D

L

L

S

L

N

N

Y

F

G

G

E

-

A

-

A

L

P

P

I

I

G

G

E

E

R

R

I

I

L

I

I

V

H

A

G

G

R

R

V

V

L

V

D

D

G

Q

N

Y

G

G

R

K

P

P

V

V

P

P

H

N

T

T

L

L

V

V

E

E

V

M

W

W

Q

Q

A

A

N

N

A

A

S

G

G

G

R

R

Y
|
Y

R

R

H

H

V

K

R

N

D

D

G

R

Y

Y

V

L

G

A

A

P

L

L

D

D

P

P

D

N

F

F

G

G

C

V

G

G

R

R

C

C

L

L

T

T

G

D

E

S

D

D

G

G

T

Y

Y

Y

A

S

F

F

R

R

T

T

V

I

K

K

P

P

G

G

A

P

Y
|
Y

P

P

W
|
W

R

R

N

N

T

G

R

P

N

N

D

D

W

W

R
|
R

P

P

A

A

H
|
H

I

I

H
|
H

F

F

S

G

V

I

F

S

G

G

T

P

A

S

F

I

L

A

Q

T

R

K

L

L

V

I

T

T

Q

Q

C

L

Y

Y

F

F

E

E

G

G

D

D

P

P

L

L

I

I

A

P

R

M

C

C

P

P

I
|
I

A

V

Q

K

S

S

I

I

G

A

D

N

P

P

V

E

A

A

V

V

D

Q

A

Q

L

L

V

I

A

A

N

K

L

L

D

D

M

M

G

N

Q

N

T

A

R

N

P

P

F

M

D

D

M

C

I

L

A

A

Y

Y

R

R

F

F

D

D

I

I

V

V

L

L

R

R

G

G

R

Q

R

R

A

K

T

T

W

H

F

F

E

E

active site: Y105 (= Y102), Y144 (= Y141), R154 (= R151), H157 (= H154), H159 (= H156)
binding fe (iii) ion: Y105 (= Y102), Y144 (= Y141), H157 (= H154), H159 (= H156)
binding 3-fluoro-4-hydroxybenzoic acid: P22 (= P17), Y24 (= Y19), I28 (≠ V23), Y144 (= Y141), W146 (= W143), R154 (= R151), H157 (= H154), H159 (= H156), I188 (= I185)

3pceM Structure of protocatechuate 3,4-dioxygenase complexed with 3- hydroxyphenylacetate (see paper)
60% identity, 99% coverage: 3:230/231 of query aligns to 8:233/233 of 3pceM

query
sites
3pceM

F

F

R

V

P

I

R

R

D

D

P

R

A

N

R

W

H

H

P

P

P

K

A

A

L

L

A

T

P

P

A

D

Y

Y

K

K

T

T

S

S

V

I

T

A

R

R

S

S

P

P

R

R

L

Q

P

A

L

L

L

V

S

S

L

I

D

P

P

Q

G

S

P

I

T

S

E

E

R

T

T

T

G

G

P

P

V

N

F

F

R

S

P

H

D

L

D

G

L

F

G

G

Q

A

M

H

D

D

A

H

D

D

L

L

S

L

N

N

Y

F

G

G

E

-

A

-

A

L

P

P

I

I

G

G

E

E

R

R

I

I

L

I

I

V

H

A

G

G

R

R

V

V

L

V

D

D

G

Q

N

Y

G

G

R

K

P

P

V

V

P

P

H

N

T

T

L

L

V

V

E

E

V

M

W

W

Q

Q

A

A

N

N

A

A

S

G

G

G

R

R

Y
|
Y

R

R

H

H

V

K

R

N

D

D

G

R

Y

Y

V

L

G

A

A

P

L

L

D

D

P

P

D

N

F

F

G

G

C

V

G

G

R

R

C

C

L

L

T

T

G

D

E

S

D

D

G

G

T

Y

Y

Y

A

S

F

F

R

R

T

T

V

I

K

K

P

P

G

G

A

P

Y
|
Y

P

P

W
|
W

R

R

N

N

T

G

R

P

N

N

D

D

W

W

R
|
R

P

P

A

A

H
|
H

I

I

H
|
H

F

F

S

G

V

I

F

S

G

G

T

P

A

S

F

I

L

A

Q

T

R

K

L

L

V

I

T

T

Q

Q

C

L

Y

Y

F

F

E

E

G

G

D

D

P

P

L

L

I

I

A

P

R

M

C

C

P

P

I
|
I

A

V

Q

K

S

S

I

I

G

A

D

N

P

P

V

E

A

A

V

V

D

Q

A

Q

L

L

V

I

A

A

N

K

L

L

D

D

M

M

G

N

Q

N

T

A

R

N

P

P

F

M

D

D

M

C

I

L

A

A

Y

Y

R

R

F

F

D

D

I

I

V

V

L

L

R

R

G

G

R

Q

R

R

A

K

T

T

W

H

F

F

E

E

active site: Y105 (= Y102), Y144 (= Y141), R154 (= R151), H157 (= H154), H159 (= H156)
binding 3-hydroxyphenylacetate: Y105 (= Y102), Y144 (= Y141), W146 (= W143), R154 (= R151), H159 (= H156), I188 (= I185)
binding fe (iii) ion: Y105 (= Y102), Y144 (= Y141), H157 (= H154), H159 (= H156)

3pcbM Structure of protocatechuate 3,4-dioxygenase complexed with 3- hydroxybenzoate (see paper)
60% identity, 99% coverage: 3:230/231 of query aligns to 8:233/233 of 3pcbM

query
sites
3pcbM

F

F

R

V

P

I

R

R

D

D

P

R

A

N

R

W

H

H

P

P

P

K

A

A

L

L

A

T

P

P

A

D

Y
|
Y

K

K

T

T

S

S

V

I

T

A

R

R

S

S

P

P

R

R

L

Q

P

A

L

L

L

V

S

S

L

I

D

P

P

Q

G

S

P

I

T

S

E

E

R

T

T

T

G

G

P

P

V

N

F

F

R

S

P

H

D

L

D

G

L

F

G

G

Q

A

M

H

D

D

A

H

D

D

L

L

S

L

N

N

Y

F

G

G

E

-

A

-

A

L

P

P

I

I

G

G

E

E

R

R

I

I

L

I

I

V

H

A

G

G

R

R

V

V

L

V

D

D

G

Q

N

Y

G

G

R

K

P

P

V

V

P

P

H

N

T

T

L

L

V

V

E

E

V

M

W

W

Q

Q

A

A

N

N

A

A

S

G

G

G

R

R

Y
|
Y

R

R

H

H

V

K

R

N

D

D

G

R

Y

Y

V

L

G

A

A

P

L

L

D

D

P

P

D

N

F

F

G

G

C

V

G

G

R

R

C

C

L

L

T

T

G

D

E

S

D

D

G

G

T

Y

Y

Y

A

S

F

F

R

R

T

T

V

I

K

K

P

P

G

G

A

P

Y
|
Y

P

P

W
|
W

R

R

N

N

T

G

R

P

N

N

D

D

W

W

R
|
R

P

P

A

A

H
|
H

I

I

H
|
H

F

F

S

G

V

I

F

S

G

G

T

P

A

S

F

I

L

A

Q

T

R

K

L

L

V

I

T

T

Q

Q

C

L

Y

Y

F

F

E

E

G

G

D

D

P

P

L

L

I

I

A

P

R

M

C

C

P

P

I
|
I

A

V

Q

K

S

S

I

I

G

A

D

N

P

P

V

E

A

A

V

V

D

Q

A

Q

L

L

V

I

A

A

N

K

L

L

D

D

M

M

G

N

Q

N

T

A

R

N

P

P

F

M

D

D

M

C

I

L

A

A

Y

Y

R

R

F

F

D

D

I

I

V

V

L

L

R

R

G

G

R

Q

R

R

A

K

T

T

W

H

F

F

E

E

active site: Y105 (= Y102), Y144 (= Y141), R154 (= R151), H157 (= H154), H159 (= H156)
binding 3-hydroxybenzoic acid: Y24 (= Y19), Y144 (= Y141), W146 (= W143), R154 (= R151), I188 (= I185)
binding fe (iii) ion: Y105 (= Y102), Y144 (= Y141), H157 (= H154), H159 (= H156)

P00437 Protocatechuate 3,4-dioxygenase beta chain; 3,4-PCD; EC 1.13.11.3 from Pseudomonas putida (Arthrobacter siderocapsulatus) (see 2 papers)
59% identity, 99% coverage: 3:231/231 of query aligns to 9:238/239 of P00437

query
sites
P00437

F

F

R

V

P

I

R

R

D

D

P

R

A

N

R

W

H

H

P

P

P

K

A

A

L

L

A

T

P

P

A

D

Y

Y

K

K

T

T

S

S

V

I

T

A

R

R

S

S

P

P

R

R

L

Q

P

A

L

L

L

V

S

S

L

I

D

P

P

Q

G

S

P

I

T

S

E

E

R

T

T

T

G

G

P

P

V

N

F

F

R

S

P

H

D

L

D

G

L

F

G

G

Q

A

M

H

D

D

A

H

D

D

L

L

S

L

N

N

Y

F

G

N

E

N

A

G

-

L

P

P

I

I

G

G

E

E

R

R

I

I

L

I

I

V

H

A

G

G

R

R

V

V

L

V

D

D

G

Q

N

Y

G

G

R

K

P

P

V

V

P

P

H

N

T

T

L

L

V

V

E

E

V

M

W

W

Q

Q

A

A

N

N

A

A

S

G

G

G

R

R

Y
|
Y

R

R

H

H

V

K

R

N

D

D

G

R

Y

Y

V

L

G

A

A

P

L

L

D

D

P

P

D

N

F

F

G

G

C

V

G

G

R

R

C

C

L

L

T

T

G

D

E

S

D

D

G

G

T

Y

Y

Y

A

S

F

F

R

R

T

T

V

I

K

K

P

P

G

G

A

P

Y
|
Y

P

P

W

W

R

R

N

N

T

G

R

P

N

N

D

D

W

W

R

R

P

P

A

A

H
|
H

I

I

H
|
H

F

F

S

G

V

I

F

S

G

G

T

P

A

S

F

I

L

A

Q

T

R

K

L

L

V

I

T

T

Q

Q

C

L

Y

Y

F

F

E

E

G

G

D

D

P

P

L

L

I

I

A

P

R

M

C

C

P

P

I

I

A

V

Q

K

S

S

I

I

G

A

D

N

P

P

V

E

A

A

V

V

D

Q

A

Q

L

L

V

I

A

A

N

K

L

L

D

D

M

M

G

N

Q

N

T

A

R

N

P

P

F

M

D

D

M

C

I

L

A

A

Y

Y

R

R

F

F

D

D

I

I

V

V

L

L

R

R

G

G

R

Q

R

R

A

K

T

T

W

H

F

F

E

E

T

N

Y109 (= Y102) binding Fe cation
Y148 (= Y141) binding Fe cation
H161 (= H154) binding Fe cation
H163 (= H156) binding Fe cation

Sites not aligning to the query:

1 modified: Initiator methionine, Removed

4whrB Anhydride reaction intermediate trapped in protocatechuate 3,4- dioxygenase (pseudomonas putida) at ph 8.5 (see paper)
59% identity, 99% coverage: 3:231/231 of query aligns to 8:237/238 of 4whrB

query
sites
4whrB

F

F

R

V

P

I

R

R

D

D

P

R

A

N

R

W

H

H

P

P

P

K

A

A

L

L

A

T

P
|
P

A

D

Y

Y

K

K

T

T

S

S

V
x
I

T

A

R

R

S

S

P

P

R

R

L

Q

P

A

L

L

L

V

S
|
S

L

I

D
x
P

P
x
Q

G

S

P

I

T

S

E

E

R

T

T

T

G

G

P

P

V

N

F

F

R

S

P

H

D

L

D

G

L

F

G

G

Q

A

M

H

D

D

A

H

D

D

L

L

S

L

N

N

Y

F

G

N

E

N

A

G

-

L

P

P

I

I

G

G

E

E

R

R

I

I

L

I

I

V

H

A

G

G

R

R

V

V

L

V

D

D

G

Q

N

Y

G

G

R

K

P

P

V

V

P

P

H

N

T

T

L

L

V

V

E

E

V

M

W

W

Q

Q

A

A

N

N

A

A

S

G

G

G

R

R

Y
|
Y

R

R

H

H

V

K

R

N

D

D

G

R

Y

Y

V

L

G

A

A

P

L

L

D

D

P

P

D

N

F

F

G

G

C

V

G

G

R

R

C

C

L

L

T

T

G

D

E

S

D

D

G

G

T

Y

Y

Y

A

S

F

F

R

R

T

T

V

I

K

K

P

P

G

G

A

P

Y
|
Y

P

P

W
|
W

R

R

N

N

T

G

R

P

N

N

D

D

W

W

R
|
R

P

P

A

A

H
|
H

I

I

H
|
H

F

F

S

G

V

I

F

S

G

G

T

P

A

S

F

I

L

A

Q

T

R

K

L

L

V

I

T

T

Q

Q

C

L

Y

Y

F

F

E

E

G

G

D

D

P

P

L

L

I

I

A

P

R

M

C

C

P

P

I
|
I

A

V

Q

K

S

S

I

I

G

A

D

N

P

P

V

E

A

A

V

V

D

Q

A

Q

L

L

V

I

A

A

N

K

L

L

D

D

M

M

G

N

Q

N

T

A

R

N

P

P

F

M

D

D

M

C

I

L

A

A

Y

Y

R

R

F

F

D

D

I

I

V

V

L

L

R

R

G

G

R

Q

R
|
R

A

K

T

T

W

H

F

F

E
|
E

T

N

active site: Y108 (= Y102), Y147 (= Y141), R157 (= R151), H160 (= H154), H162 (= H156)
binding 4-fluorobenzene-1,2-diol: P22 (= P17), I28 (≠ V23), S38 (= S33), P40 (≠ D35), P40 (≠ D35), Q41 (≠ P36), R231 (= R225), E236 (= E230)
binding 4-fluorooxepine-2,7-dione: Y147 (= Y141), W149 (= W143), R157 (= R151), H160 (= H154), H162 (= H156), I191 (= I185)
binding fe (iii) ion: Y108 (= Y102), Y147 (= Y141), H160 (= H154), H162 (= H156)

Sites not aligning to the query:

binding 4-fluorobenzene-1,2-diol: 7

4whqB Alkylperoxo reaction intermediate trapped in protocatechuate 3,4- dioxygenase (pseudomonas putida) at ph 6.5 (see paper)
59% identity, 99% coverage: 3:231/231 of query aligns to 8:237/238 of 4whqB

query
sites
4whqB

F

F

R

V

P

I

R

R

D

D

P

R

A

N

R

W

H

H

P

P

P

K

A

A

L

L

A

T

P

P

A

D

Y

Y

K

K

T

T

S

S

V

I

T

A

R

R

S

S

P

P

R

R

L

Q

P

A

L

L

L

V

S

S

L

I

D

P

P

Q

G

S

P

I

T

S

E

E

R

T

T

T

G

G

P

P

V

N

F

F

R

S

P

H

D

L

D

G

L

F

G

G

Q

A

M

H

D

D

A

H

D

D

L

L

S

L

N

N

Y

F

G

N

E

N

A

G

-

L

P

P

I

I

G

G

E

E

R

R

I

I

L

I

I

V

H

A

G

G

R
|
R

V

V

L

V

D

D

G

Q

N

Y

G

G

R

K

P

P

V

V

P

P

H

N

T

T

L

L

V

V

E

E

V

M

W

W

Q

Q

A

A

N

N

A

A

S

G

G

G

R

R

Y
|
Y

R
|
R

H
|
H

V
x
K

R

N

D

D

G

R

Y

Y

V

L

G

A

A

P

L

L

D

D

P

P

D

N

F

F

G

G

C

V

G

G

R

R

C

C

L

L

T

T

G

D

E

S

D

D

G

G

T

Y

Y

Y

A

S

F

F

R

R

T

T

V

I

K

K

P

P

G

G

A

P

Y
|
Y

P

P

W
|
W

R

R

N

N

T

G

R

P

N

N

D

D

W

W

R
|
R

P

P

A

A

H
|
H

I

I

H
|
H

F

F

S

G

V

I

F

S

G

G

T

P

A

S

F

I

L

A

Q

T

R

K

L

L

V

I

T

T

Q

Q

C

L

Y

Y

F

F

E

E

G

G

D

D

P

P

L

L

I

I

A

P

R

M

C

C

P

P

I
|
I

A

V

Q
x
K

S

S

I
|
I

G
x
A

D

N

P

P

V

E

A

A

V
|
V

D

Q

A

Q

L

L

V

I

A

A

N

K

L

L

D

D

M

M

G

N

Q

N

T

A

R

N

P

P

F

M

D

D

M

C

I

L

A

A

Y

Y

R

R

F

F

D
|
D

I

I

V

V

L

L

R

R

G

G

R

Q

R

R

A

K

T

T

W

H

F

F

E

E

T

N

active site: Y108 (= Y102), Y147 (= Y141), R157 (= R151), H160 (= H154), H162 (= H156)
binding 4-fluorobenzene-1,2-diol: R83 (= R77), R109 (= R103), H110 (= H104), K111 (≠ V105), K193 (≠ Q187), I195 (= I189), A196 (≠ G190), V201 (= V195), D224 (= D218)
binding (6S)-4-fluoro-6-hydroperoxy-6-hydroxycyclohexa-2,4-dien-1-one: Y108 (= Y102), Y147 (= Y141), W149 (= W143), R157 (= R151), H160 (= H154), H162 (= H156), I191 (= I185)
binding fe (iii) ion: Y108 (= Y102), Y147 (= Y141), H160 (= H154), H162 (= H156)

4whqF Alkylperoxo reaction intermediate trapped in protocatechuate 3,4- dioxygenase (pseudomonas putida) at ph 6.5 (see paper)
59% identity, 99% coverage: 3:230/231 of query aligns to 8:236/236 of 4whqF

query
sites
4whqF

F

F

R

V

P

I

R

R

D

D

P

R

A

N

R

W

H

H

P

P

P

K

A

A

L

L

A

T

P

P

A

D

Y

Y

K

K

T

T

S

S

V

I

T

A

R

R

S

S

P

P

R

R

L

Q

P

A

L

L

L

V

S
|
S

L
x
I

D
x
P

P

Q

G

S

P

I

T

S

E

E

R

T

T

T

G

G

P

P

V

N

F

F

R

S

P

H

D

L

D

G

L

F

G

G

Q

A

M

H

D

D

A

H

D

D

L

L

S

L

N
|
N

Y

F

G

N

E

N

A

G

-

L

P

P

I

I

G

G

E

E

R

R

I

I

L

I

I

V

H

A

G

G

R

R

V

V

L

V

D

D

G

Q

N

Y

G

G

R

K

P

P

V

V

P

P

H

N

T

T

L

L

V

V

E

E

V

M

W

W

Q

Q

A

A

N

N

A

A

S

G

G

G

R

R

Y
|
Y

R
|
R

H
|
H

V

K

R

N

D

D

G

R

Y

Y

V

L

G

A

A

P

L

L

D

D

P

P

D

N

F

F

G
|
G

G

G

C
x
V

G

G

R

R

C

C

L

L

T

T

G

D

E

S

D

D

G

G

T

Y

Y

Y

A

S

F

F

R

R

T

T

V

I

K

K

P

P

G

G

A

P

Y
|
Y

P

P

W

W

R

R

N

N

T

G

R

P

N

N

D

D

W

W

R
|
R

P

P

A

A

H
|
H

I

I

H
|
H

F

F

S

G

V

I

F

S

G

G

T

P

A

S

F

I

L

A

Q

T

R

K

L

L

V

I

T

T

Q

Q

C

L

Y

Y

F

F

E

E

G

G

D

D

P

P

L

L

I

I

A

P

R

M

C

C

P

P

I

I

A

V

Q
x
K

S

S

I
|
I

G
x
A

D

N

P

P

V

E

A

A

V
|
V

D

Q

A

Q

L

L

V

I

A

A

N

K

L

L

D

D

M

M

G

N

Q

N

T

A

R

N

P

P

F

M

D

D

M

C

I

L

A

A

Y

Y

R

R

F

F

D

D

I

I

V

V

L

L

R

R

G

G

R

Q

R

R

A

K

T

T

W

H

F

F

E

E

active site: Y108 (= Y102), Y147 (= Y141), R157 (= R151), H160 (= H154), H162 (= H156)
binding 4-fluorobenzene-1,2-diol: S38 (= S33), I39 (≠ L34), P40 (≠ D35), N66 (= N61), G124 (= G118), V126 (≠ C120), K193 (≠ Q187), I195 (= I189), A196 (≠ G190), V201 (= V195)
binding bicarbonate ion: R109 (= R103), H110 (= H104)
binding fe (iii) ion: Y108 (= Y102), H160 (= H154), H162 (= H156)

3lxvM Tyrosine 447 of protocatechuate 3,4-dioxygenase controls efficient progress through catalysis
58% identity, 99% coverage: 3:231/231 of query aligns to 8:237/238 of 3lxvM

query
sites
3lxvM

F

F

R

V

P

I

R

R

D

D

P

R

A

N

R

W

H

H

P

P

P

K

A

A

L

L

A

T

P

P

A

D

Y
|
Y

K

K

T

T

S

S

V

I

T

A

R

R

S

S

P

P

R

R

L

Q

P

A

L

L

L

V

S

S

L

I

D

P

P

Q

G

S

P

I

T

S

E

E

R

T

T

T

G

G

P

P

V

N

F

F

R

S

P

H

D

L

D

G

L

F

G

G

Q

A

M

H

D

D

A

H

D

D

L

L

S

L

N

N

Y

F

G

N

E

N

A

G

-

L

P

P

I

I

G

G

E

E

R

R

I

I

L

I

I

V

H

A

G

G

R

R

V

V

L

V

D

D

G

Q

N

Y

G

G

R

K

P

P

V

V

P

P

H

N

T

T

L

L

V

V

E

E

V

M

W

W

Q

Q

A

A

N

N

A

A

S

G

G

G

R

R

Y
|
Y

R

R

H

H

V

K

R

N

D

D

G

R

Y

Y

V

L

G

A

A

P

L

L

D

D

P

P

D

N

F

F

G

G

C

V

G

G

R

R

C

C

L

L

T

T

G

D

E

S

D

D

G

G

T

Y

Y

Y

A

S

F

F

R

R

T

T

V

I

K

K

P

P

G

G

A

P

Y
x
H

P

P

W
|
W

R

R

N

N

T

G

R

P

N

N

D

D

W

W

R
|
R

P

P

A

A

H
|
H

I

I

H
|
H

F

F

S

G

V

I

F

S

G

G

T

P

A

S

F

I

L

A

Q

T

R

K

L

L

V

I

T

T

Q

Q

C

L

Y

Y

F

F

E

E

G

G

D

D

P

P

L

L

I

I

A

P

R

M

C

C

P

P

I
|
I

A

V

Q

K

S

S

I

I

G

A

D

N

P

P

V

E

A

A

V

V

D

Q

A

Q

L

L

V

I

A

A

N

K

L

L

D

D

M

M

G

N

Q

N

T

A

R

N

P

P

F

M

D

D

M

C

I

L

A

A

Y

Y

R

R

F

F

D

D

I

I

V

V

L

L

R

R

G

G

R

Q

R

R

A

K

T

T

W

H

F

F

E

E

T

N

binding 4-nitrocatechol: Y24 (= Y19), Y108 (= Y102), H147 (≠ Y141), W149 (= W143), R157 (= R151), H160 (= H154), H162 (= H156), I191 (= I185)
binding fe (iii) ion: Y108 (= Y102), H160 (= H154), H162 (= H156)

3lktM Tyrosine 447 of protocatechuate 3,4-dioxygenase controls efficient progress through catalysis
58% identity, 99% coverage: 3:231/231 of query aligns to 8:237/238 of 3lktM

query
sites
3lktM

F

F

R

V

P

I

R

R

D

D

P

R

A

N

R

W

H

H

P

P

P

K

A

A

L

L

A

T

P

P

A

D

Y

Y

K

K

T

T

S

S

V

I

T

A

R

R

S

S

P

P

R

R

L

Q

P

A

L

L

L

V

S

S

L

I

D

P

P

Q

G

S

P

I

T

S

E

E

R

T

T

T

G

G

P

P

V

N

F

F

R

S

P

H

D

L

D

G

L

F

G

G

Q

A

M

H

D

D

A

H

D

D

L

L

S

L

N

N

Y

F

G

N

E

N

A

G

-

L

P

P

I

I

G

G

E

E

R

R

I

I

L

I

I

V

H

A

G

G

R

R

V

V

L

V

D

D

G

Q

N

Y

G

G

R

K

P

P

V

V

P

P

H

N

T

T

L

L

V

V

E

E

V

M

W

W

Q

Q

A

A

N

N

A

A

S

G

G

G

R

R

Y
|
Y

R

R

H

H

V

K

R

N

D

D

G

R

Y

Y

V

L

G

A

A

P

L

L

D

D

P

P

D

N

F

F

G

G

C

V

G

G

R

R

C

C

L

L

T

T

G

D

E

S

D

D

G

G

T

Y

Y

Y

A

S

F

F

R

R

T

T

V

I

K

K

P

P

G

G

A

P

Y

H

P

P

W

W

R

R

N

N

T

G

R

P

N

N

D

D

W

W

R

R

P

P

A

A

H
|
H

I

I

H
|
H

F

F

S

G

V

I

F

S

G

G

T

P

A

S

F

I

L

A

Q

T

R

K

L

L

V

I

T

T

Q

Q

C

L

Y

Y

F

F

E

E

G

G

D

D

P

P

L

L

I

I

A

P

R

M

C

C

P

P

I

I

A

V

Q

K

S

S

I

I

G

A

D

N

P

P

V

E

A

A

V

V

D

Q

A

Q

L

L

V

I

A

A

N

K

L

L

D

D

M

M

G

N

Q

N

T

A

R

N

P

P

F

M

D

D

M

C

I

L

A

A

Y

Y

R

R

F

F

D

D

I

I

V

V

L

L

R

R

G

G

R

Q

R

R

A

K

T

T

W

H

F

F

E

E

T

N

binding fe (iii) ion: Y108 (= Y102), H160 (= H154), H162 (= H156)

3mv4M Axial ligand swapping in double mutant maintains intradiol-cleavage chemistry in protocatechuate 3,4-dioxygenase
58% identity, 99% coverage: 3:231/231 of query aligns to 8:237/238 of 3mv4M

query
sites
3mv4M

F

F

R

V

P

I

R

R

D

D

P

R

A

N

R

W

H

H

P

P

P

K

A

A

L

L

A

T

P

P

A

D

Y

Y

K

K

T

T

S

S

V

I

T

A

R

R

S

S

P

P

R

R

L

Q

P

A

L

L

L

V

S

S

L

I

D

P

P

Q

G

S

P

I

T

S

E

E

R

T

T

T

G

G

P

P

V

N

F

F

R

S

P

H

D

L

D

G

L

F

G

G

Q

A

M

H

D

D

A

H

D

D

L

L

S

L

N

N

Y

F

G

N

E

N

A

G

-

L

P

P

I

I

G

G

E

E

R

R

I

I

L

I

I

V

H

A

G

G

R

R

V

V

L

V

D

D

G

Q

N

Y

G

G

R

K

P

P

V

V

P

P

H

N

T

T

L

L

V

V

E

E

V

M

W

W

Q

Q

A

A

N

N

A

A

S

G

G

G

R

R

Y
|
Y

R

R

H

H

V

K

R

N

D

D

G

R

Y

Y

V

L

G

A

A

P

L

L

D

D

P

P

D

N

F

F

G

G

C

V

G

G

R

R

C

C

L

L

T

T

G

D

E

S

D

D

G

G

T

Y

Y

Y

A

S

F

F

R

R

T

T

V

I

K

K

P

P

G

G

A

P

Y
x
H

P

P

W

W

R

R

N

N

T

G

R

P

N

N

D

D

W

W

R
|
R

P

P

A

A

H
|
H

I

I

H
x
Y

F

F

S

G

V

I

F

S

G

G

T

P

A

S

F

I

L

A

Q

T

R

K

L

L

V

I

T

T

Q

Q

C

L

Y

Y

F

F

E

E

G

G

D

D

P

P

L

L

I

I

A

P

R

M

C

C

P

P

I

I

A

V

Q

K

S

S

I

I

G

A

D

N

P

P

V

E

A

A

V

V

D

Q

A

Q

L

L

V

I

A

A

N

K

L

L

D

D

M

M

G

N

Q

N

T

A

R

N

P

P

F

M

D

D

M

C

I

L

A

A

Y

Y

R

R

F

F

D

D

I

I

V

V

L

L

R

R

G

G

R

Q

R

R

A

K

T

T

W

H

F

F

E

E

T

N

binding carbonate ion: Y108 (= Y102), H147 (≠ Y141), R157 (= R151), Y162 (≠ H156)
binding fe (iii) ion: Y108 (= Y102), H147 (≠ Y141), H160 (= H154), Y162 (≠ H156)

3mi5M Axial ligand swapping in double mutant maintains intradiol-cleavage chemistry in protocatechuate 3,4-dioxygenase
58% identity, 99% coverage: 3:231/231 of query aligns to 8:237/238 of 3mi5M

query
sites
3mi5M

F

F

R

V

P

I

R

R

D

D

P

R

A

N

R

W

H

H

P

P

P

K

A

A

L

L

A

T

P

P

A

D

Y

Y

K

K

T

T

S

S

V

I

T

A

R

R

S

S

P

P

R

R

L

Q

P

A

L

L

L

V

S

S

L

I

D

P

P

Q

G

S

P

I

T

S

E

E

R

T

T

T

G

G

P

P

V

N

F

F

R

S

P

H

D

L

D

G

L

F

G

G

Q

A

M

H

D

D

A

H

D

D

L

L

S

L

N

N

Y

F

G

N

E

N

A

G

-

L

P

P

I

I

G

G

E

E

R

R

I

I

L

I

I

V

H

A

G

G

R

R

V

V

L

V

D

D

G

Q

N

Y

G

G

R

K

P

P

V

V

P

P

H

N

T

T

L

L

V

V

E

E

V

M

W

W

Q

Q

A

A

N

N

A

A

S

G

G

G

R

R

Y
|
Y

R

R

H

H

V

K

R

N

D

D

G

R

Y

Y

V

L

G

A

A

P

L

L

D

D

P

P

D

N

F

F

G

G

C

V

G

G

R

R

C

C

L

L

T

T

G

D

E

S

D

D

G

G

T

Y

Y

Y

A

S

F

F

R

R

T

T

V

I

K

K

P

P

G

G

A

P

Y
x
H

P

P

W
|
W

R

R

N

N

T

G

R

P

N

N

D

D

W

W

R
|
R

P

P

A

A

H
|
H

I

I

H
x
Y

F

F

S

G

V

I

F

S

G

G

T

P

A

S

F

I

L

A

Q

T

R

K

L

L

V

I

T

T

Q

Q

C

L

Y

Y

F

F

E

E

G

G

D

D

P

P

L

L

I

I

A

P

R

M

C

C

P

P

I

I

A

V

Q

K

S

S

I

I

G

A

D

N

P

P

V

E

A

A

V

V

D

Q

A

Q

L

L

V

I

A

A

N

K

L

L

D

D

M

M

G

N

Q

N

T

A

R

N

P

P

F

M

D

D

M

C

I

L

A

A

Y

Y

R

R

F

F

D

D

I

I

V

V

L

L

R

R

G

G

R

Q

R

R

A

K

T

T

W

H

F

F

E

E

T

N

binding catechol: Y108 (= Y102), H147 (≠ Y141), W149 (= W143), R157 (= R151), H160 (= H154), Y162 (≠ H156)
binding fe (iii) ion: Y108 (= Y102), H160 (= H154), Y162 (≠ H156)

3mflM Axial ligand swapping in double mutant maintains intradiol-cleavage chemistry in protocatechuate 3,4-dioxygenase
58% identity, 99% coverage: 3:231/231 of query aligns to 8:237/238 of 3mflM

query
sites
3mflM

F

F

R

V

P

I

R

R

D

D

P

R

A

N

R

W

H

H

P

P

P

K

A

A

L

L

A

T

P

P

A

D

Y

Y

K

K

T

T

S

S

V

I

T

A

R

R

S

S

P

P

R

R

L

Q

P

A

L

L

L

V

S

S

L

I

D

P

P

Q

G

S

P

I

T

S

E

E

R

T

T

T

G

G

P

P

V

N

F

F

R

S

P

H

D

L

D

G

L

F

G

G

Q

A

M

H

D

D

A

H

D

D

L

L

S

L

N

N

Y

F

G

N

E

N

A

G

-

L

P

P

I

I

G

G

E

E

R

R

I

I

L

I

I

V

H

A

G

G

R

R

V

V

L

V

D

D

G

Q

N

Y

G

G

R

K

P

P

V

V

P

P

H

N

T

T

L

L

V

V

E

E

V

M

W

W

Q

Q

A

A

N

N

A

A

S

G

G

G

R

R

Y
|
Y

R

R

H

H

V

K

R

N

D

D

G

R

Y

Y

V

L

G

A

A

P

L

L

D

D

P

P

D

N

F

F

G

G

C

V

G

G

R

R

C

C

L

L

T

T

G

D

E

S

D

D

G

G

T

Y

Y

Y

A

S

F

F

R

R

T

T

V

I

K

K

P

P

G

G

A

P

Y
x
H

P

P

W
|
W

R

R

N

N

T

G

R

P

N

N

D

D

W

W

R
|
R

P

P

A

A

H
|
H

I

I

H
x
Y

F

F

S

G

V

I

F

S

G

G

T

P

A

S

F

I

L

A

Q

T

R

K

L

L

V

I

T

T

Q

Q

C

L

Y

Y

F

F

E

E

G

G

D

D

P

P

L

L

I

I

A

P

R

M

C

C

P

P

I

I

A

V

Q

K

S

S

I

I

G

A

D

N

P

P

V

E

A

A

V

V

D

Q

A

Q

L

L

V

I

A

A

N

K

L

L

D

D

M

M

G

N

Q

N

T

A

R

N

P

P

F

M

D

D

M

C

I

L

A

A

Y

Y

R

R

F

F

D

D

I

I

V

V

L

L

R

R

G

G

R

Q

R

R

A

K

T

T

W

H

F

F

E

E

T

N

binding 2-(3,4-dihydroxyphenyl)acetic acid: Y108 (= Y102), H147 (≠ Y141), W149 (= W143), R157 (= R151), H160 (= H154), Y162 (≠ H156)
binding fe (iii) ion: Y108 (= Y102), H160 (= H154), Y162 (≠ H156)

2buqB Crystal structure of wild-type protocatechuate 3,4-dioxygenase from acinetobacter sp. Adp1 in complex with catechol (see paper)
55% identity, 99% coverage: 3:231/231 of query aligns to 6:235/238 of 2buqB

query
sites
2buqB

F

Y

R

A

P

Q

R

R

D

N

P

T

A

E

R

D

H

H

P

P

A

A

L

Y

A

A

P

P

A

G

Y

Y

K

K

T

T

S

S

V

V

T

L

R

R

S

S

P

P

R

K

L

N

P

A

L

L

L

I

S

S

L

I

D

A

P

E

G

T

P

L

T

S

E

E

R

V

T

T

G

A

P

P

V

H

F

F

R

S

P

A

D

D

D

K

L

F

G

G

Q

P

M

K

D

D

A

N

D

D

L

L

L

I

S

L

N

N

Y

Y

G

A

-

K

E

D

A

G

A

L

P

P

I

I

G

G

E

E

R

R

I

V

L

I

I

V

H

H

G

G

R

Y

V

V

L

R

D

D

G

Q

N

F

G

G

R

R

P

P

V

V

P

K

H

N

T

A

L

L

V

V

E

E

V

V

W

W

Q

Q

A

A

N

N

A

A

S

S

G

G

R

R

Y
|
Y

R

R

H

H

V

P

R

N

D

D

G

Q

Y

Y

V

I

G

G

A

A

L

M

D

D

P

P

D

N

F

F

G

G

C

C

G

G

R

R

C

M

L

L

T

T

G

D

E

D

D

N

G

G

T

Y

Y

Y

A

V

F

F

R

R

T

T

V

I

K

K

P

P

G

G

A

P

Y
|
Y

P

P

W

W

R

R

N

N

T

R

R

I

N

N

D

E

W

W

R
|
R

P

P

A

A

H
|
H

I

I

H
|
H

F

F

S

S

V

L

F

I

G

A

T

D

A

G

F

W

L

A

Q

Q

R

R

L

L

V

I

T

S

Q

Q

C

F

Y

Y

F

F

E

E

G

G

D

D

P

T

L

L

I

I

A

D

R

S

C

C

P

P

I

I

A

L

Q

K

S

T

I

I

G

P

D

S

P

E

V

Q

A

Q

V

R

D

R

A

A

L

L

V

I

A

A

N

L

L

E

D

D

M

K

G

S

Q

N

T

F

R

I

P

E

F

A

D

D

M

S

I

R

A

C

Y

Y

R

R

F

F

D

D

I

I

V

T

L

L

R

R

G

G

R

R

A

A

T

T

W

Y

F

F

E

E

T

N

active site: Y106 (= Y102), Y145 (= Y141), R155 (= R151), H158 (= H154), H160 (= H156)
binding catechol: Y106 (= Y102), R155 (= R151), H158 (= H154)
binding fe (iii) ion: Y106 (= Y102), H158 (= H154), H160 (= H156)

2bumB Crystal structure of wild-type protocatechuate 3,4-dioxygenase from acinetobacter sp. Adp1 (see paper)
55% identity, 99% coverage: 3:231/231 of query aligns to 6:235/238 of 2bumB

query
sites
2bumB

F

Y

R

A

P

Q

R

R

D

N

P

T

A

E

R

D

H

H

P

P

A

A

L

Y

A

A

P

P

A

G

Y

Y

K

K

T

T

S

S

V

V

T

L

R

R

S

S

P

P

R

K

L

N

P

A

L

L

L

I

S

S

L

I

D

A

P

E

G

T

P

L

T

S

E

E

R

V

T

T

G

A

P

P

V

H

F

F

R

S

P

A

D

D

D

K

L

F

G

G

Q

P

M

K

D

D

A

N

D

D

L

L

L

I

S

L

N

N

Y

Y

G

A

-

K

E

D

A

G

A

L

P

P

I

I

G

G

E

E

R

R

I

V

L

I

I

V

H

H

G

G

R

Y

V

V

L

R

D

D

G

Q

N

F

G

G

R

R

P

P

V

V

P

K

H

N

T

A

L

L

V

V

E

E

V

V

W

W

Q

Q

A

A

N

N

A

A

S

S

G

G

R

R

Y
|
Y

R

R

H

H

V

P

R

N

D

D

G

Q

Y

Y

V

I

G

G

A

A

L

M

D

D

P

P

D

N

F

F

G

G

C

C

G

G

R

R

C

M

L

L

T

T

G

D

E

D

D

N

G

G

T

Y

Y

Y

A

V

F

F

R

R

T

T

V

I

K

K

P

P

G

G

A

P

Y
|
Y

P

P

W

W

R

R

N

N

T

R

R

I

N

N

D

E

W

W

R
|
R

P

P

A

A