SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_061532181.1 NCBI__GCF_001584165.1:WP_061532181.1 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)

4whrB Anhydride reaction intermediate trapped in protocatechuate 3,4- dioxygenase (pseudomonas putida) at ph 8.5 (see paper)
45% identity, 98% coverage: 2:226/230 of query aligns to 7:233/238 of 4whrB

query
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4whrB

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active site: Y108 (= Y101), Y147 (= Y140), R157 (= R150), H160 (= H153), H162 (= H155)
binding 4-fluorobenzene-1,2-diol: R7 (= R2), P22 (= P17), I28 (≠ A23), S38 (≠ R33), P40 (≠ R35), P40 (≠ R35), Q41 (≠ A36), R231 (≠ D224)
binding 4-fluorooxepine-2,7-dione: Y147 (= Y140), W149 (= W142), R157 (= R150), H160 (= H153), H162 (= H155), I191 (= I184)
binding fe (iii) ion: Y108 (= Y101), Y147 (= Y140), H160 (= H153), H162 (= H155)

Sites not aligning to the query:

binding 4-fluorobenzene-1,2-diol: 236

4whqB Alkylperoxo reaction intermediate trapped in protocatechuate 3,4- dioxygenase (pseudomonas putida) at ph 6.5 (see paper)
45% identity, 98% coverage: 2:226/230 of query aligns to 7:233/238 of 4whqB

query
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active site: Y108 (= Y101), Y147 (= Y140), R157 (= R150), H160 (= H153), H162 (= H155)
binding 4-fluorobenzene-1,2-diol: R83 (= R76), R109 (≠ W102), H110 (= H103), K111 (= K104), K193 (≠ Q186), I195 (= I188), A196 (≠ P189), V201 (≠ R194), D224 (= D217)
binding (6S)-4-fluoro-6-hydroperoxy-6-hydroxycyclohexa-2,4-dien-1-one: Y108 (= Y101), Y147 (= Y140), W149 (= W142), R157 (= R150), H160 (= H153), H162 (= H155), I191 (= I184)
binding fe (iii) ion: Y108 (= Y101), Y147 (= Y140), H160 (= H153), H162 (= H155)

P00437 Protocatechuate 3,4-dioxygenase beta chain; 3,4-PCD; EC 1.13.11.3 from Pseudomonas putida (Arthrobacter siderocapsulatus) (see 2 papers)
45% identity, 98% coverage: 2:226/230 of query aligns to 8:234/239 of P00437

query
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P00437

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Y109 (= Y101) binding Fe cation
Y148 (= Y140) binding Fe cation
H161 (= H153) binding Fe cation
H163 (= H155) binding Fe cation

Sites not aligning to the query:

1 modified: Initiator methionine, Removed

4whqF Alkylperoxo reaction intermediate trapped in protocatechuate 3,4- dioxygenase (pseudomonas putida) at ph 6.5 (see paper)
45% identity, 98% coverage: 2:226/230 of query aligns to 7:233/236 of 4whqF

query
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active site: Y108 (= Y101), Y147 (= Y140), R157 (= R150), H160 (= H153), H162 (= H155)
binding 4-fluorobenzene-1,2-diol: S38 (≠ R33), I39 (= I34), P40 (≠ R35), N66 (≠ T59), G124 (≠ Y117), V126 (≠ F119), K193 (≠ Q186), I195 (= I188), A196 (≠ P189), V201 (≠ R194)
binding bicarbonate ion: R109 (≠ W102), H110 (= H103)
binding fe (iii) ion: Y108 (= Y101), H160 (= H153), H162 (= H155)

3pckM Structure of protocatechuate 3,4-dioxygenase complexed with 6- hydroxynicotinic acid n-oxide (see paper)
46% identity, 98% coverage: 2:226/230 of query aligns to 7:230/233 of 3pckM

query
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3pckM

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T

T

active site: Y105 (= Y101), Y144 (= Y140), R154 (= R150), H157 (= H153), H159 (= H155)
binding fe (iii) ion: Y105 (= Y101), H157 (= H153), H159 (= H155)
binding 6-hydroxyisonicotinic acid n-oxide: Y24 (= Y19), Y105 (= Y101), W146 (= W142), R154 (= R150), H157 (= H153), H159 (= H155), I188 (= I184)

3pcjM Structure of protocatechuate 3,4-dioxygenase complexed with 2- hydroxyisonicotinic acid n-oxide (see paper)
46% identity, 98% coverage: 2:226/230 of query aligns to 7:230/233 of 3pcjM

query
sites
3pcjM

R

R

F

F

D

V

S

I

V

R

E

D

T

R

G

N

V

W

Y

H

P

P

T

K

L

A

V

L

Y

T

P

P

P

D

Y
|
Y

A

K

S

T

T

S

A

I

K

A

R

R

G

S

P

P

T

R

Q

Q

A

A

P

L

L

V

R

S

I

I

R

P

A

Q

A

S

E

I

P

S

V

E

Q

T

T

T

N

G

I

P

A

N

V

F

S

S

R

H

N

L

L

G

I

F

L

G

P

A

H

H

D

D

T

H

D

D

L

L

T

L

S

L

H

N

G

-

Q

F

G

G

E

L

P

P

L

I

G

G

E

E

K

R

I

I

V

I

I

V

T

A

G

G

R

R

V

V

L

V

D

D

E

Q

D

Y

G

G

K

K

P

P

V

V

R

P

N

N

S

T

L

L

L

V

E

E

V

M

W

W

Q

Q

C

A

N

N

S

A

A

G

G

G

R

R

Y
|
Y

W

R

H

H

K

K

R

N

D

D

Q

R

H

Y

D

L

A

A

P

P

L

L

D

D

P

P

N

N

F

F

Y

G

G

G

F

V

G

G

K

R

M

C

L

L

T

T

D

D

D

S

E

D

G

G

R

Y

Y

Y

R

S

F

F

V

R

T

T

I

I

K

K

P

P

G

G

P

P

Y
|
Y

P

P

W
|
W

G

R

N

N

H

G

H

P

K

N

A

D

W

W

R
|
R

P

P

A

A

H
|
H

I

I

H
|
H

F

F

S

G

L

I

F

S

G

G

N

P

V

S

Y

I

A

A

Q

T

R

K

L

L

V

I

T

T

Q

Q

M

L

Y

Y

F

F

P

E

S

G

D

D

P

P

L

L

F

I

D

P

Y

M

D

C

P

P

I

I

F

V

Q

K

S

S

I

I

P

A

D

N

L

P

A

E

A

A

R

V

Q

Q

R

Q

L

L

I

I

A

A

R

K

F

L

S

D

L

M

E

N

Q

N

T

A

V

N

D

P

D

M

K

D

M

C

L

L

G

A

Y

Y

E

R

F

F

D

D

I

I

V

V

L

L

R

R

G

G

R

Q

D

R

A

K

T

T

active site: Y105 (= Y101), Y144 (= Y140), R154 (= R150), H157 (= H153), H159 (= H155)
binding fe (iii) ion: Y105 (= Y101), H157 (= H153), H159 (= H155)
binding 2-hydroxyisonicotinic acid n-oxide: Y24 (= Y19), Y144 (= Y140), W146 (= W142), R154 (= R150), H157 (= H153), H159 (= H155)

3pciM Structure of protocatechuate 3,4-dioxygenase complexed with 3-iodo-4- hydroxybenzoate (see paper)
46% identity, 98% coverage: 2:226/230 of query aligns to 7:230/233 of 3pciM

query
sites
3pciM

R

R

F

F

D

V

S

I

V

R

E

D

T

R

G

N

V

W

Y

H

P

P

T

K

L

A

V

L

Y

T

P

P

P

D

Y

Y

A

K

S

T

T

S

A

I

K

A

R

R

G

S

P

P

T

R

Q

Q

A

A

P

L

L

V

R

S

I

I

R

P

A

Q

A

S

E

I

P

S

V

E

Q

T

T

T

N

G

I

P

A

N

V

F

S

S

R

H

N

L

L

G

I

F

L

G

P

A

H

H

D

D

T

H

D

D

L

L

T

L

S

L

H

N

G

-

Q

F

G

G

E

L

P

P

L

I

G

G

E

E

K

R

I

I

V

I

I

V

T

A

G

G

R

R

V

V

L

V

D

D

E

Q

D

Y

G

G

K

K

P

P

V

V

R

P

N

N

S

T

L

L

L

V

E

E

V

M

W

W

Q

Q

C

A

N

N

S

A

A

G

G

G

R

R

Y
|
Y

W

R

H

H

K

K

R

N

D

D

Q

R

H

Y

D

L

A

A

P

P

L

L

D

D

P

P

N

N

F

F

Y

G

G

G

F

V

G

G

K

R

M

C

L

L

T

T

D

D

D

S

E

D

G

G

R

Y

Y

Y

R

S

F

F

V

R

T

T

I

I

K

K

P

P

G

G

P

P

Y
|
Y

P

P

W

W

G

R

N

N

H

G

H

P

K

N

A

D

W

W

R
|
R

P

P

A

A

H
|
H

I

I

H
|
H

F

F

S

G

L

I

F

S

G

G

N

P

V

S

Y

I

A

A

Q

T

R

K

L

L

V

I

T

T

Q

Q

M

L

Y

Y

F

F

P

E

S

G

D

D

P

P

L

L

F

I

D

P

Y

M

D

C

P

P

I

I

F

V

Q

K

S

S

I

I

P

A

D

N

L

P

A

E

A

A

R

V

Q

Q

R

Q

L

L

I

I

A

A

R

K

F

L

S

D

L

M

E

N

Q

N

T

A

V

N

D

P

D

M

K

D

M

C

L

L

G

A

Y

Y

E

R

F

F

D

D

I

I

V

V

L

L

R

R

G

G

R

Q

D

R

A

K

T

T

active site: Y105 (= Y101), Y144 (= Y140), R154 (= R150), H157 (= H153), H159 (= H155)
binding fe (iii) ion: Y105 (= Y101), Y144 (= Y140), H157 (= H153), H159 (= H155)
binding 3-iodo-4-hydroxybenzoic acid: Y105 (= Y101), Y144 (= Y140), H159 (= H155)

3pchM Structure of protocatechuate 3,4-dioxygenase complexed with 3-chloro- 4-hydroxybenzoate (see paper)
46% identity, 98% coverage: 2:226/230 of query aligns to 7:230/233 of 3pchM

query
sites
3pchM

R

R

F

F

D

V

S

I

V

R

E

D

T

R

G

N

V

W

Y

H

P

P

T

K

L

A

V

L

Y

T

P

P

P

D

Y
|
Y

A

K

S

T

T

S

A

I

K

A

R

R

G

S

P

P

T

R

Q

Q

A

A

P

L

L

V

R

S

I

I

R

P

A

Q

A

S

E

I

P

S

V

E

Q

T

T

T

N

G

I

P

A

N

V

F

S

S

R

H

N

L

L

G

I

F

L

G

P

A

H

H

D

D

T

H

D

D

L

L

T

L

S

L

H

N

G

-

Q

F

G

G

E

L

P

P

L

I

G

G

E

E

K

R

I

I

V

I

I

V

T

A

G

G

R

R

V

V

L

V

D

D

E

Q

D

Y

G

G

K

K

P

P

V

V

R

P

N

N

S

T

L

L

L

V

E

E

V

M

W

W

Q

Q

C

A

N

N

S

A

A

G

G

G

R

R

Y
|
Y

W

R

H

H

K

K

R

N

D

D

Q

R

H

Y

D

L

A

A

P

P

L

L

D

D

P

P

N

N

F

F

Y

G

G

G

F

V

G

G

K

R

M

C

L

L

T

T

D

D

D

S

E

D

G

G

R

Y

Y

Y

R

S

F

F

V

R

T

T

I

I

K

K

P

P

G

G

P

P

Y
|
Y

P

P

W
|
W

G

R

N

N

H

G

H

P

K

N

A

D

W

W

R
|
R

P

P

A

A

H
|
H

I

I

H
|
H

F

F

S

G

L

I

F

S

G

G

N

P

V

S

Y

I

A

A

Q

T

R

K

L

L

V

I

T

T

Q
|
Q

M

L

Y

Y

F

F

P

E

S

G

D

D

P

P

L

L

F

I

D

P

Y

M

D

C

P

P

I
|
I

F

V

Q

K

S

S

I

I

P

A

D

N

L

P

A

E

A

A

R

V

Q

Q

R

Q

L

L

I

I

A

A

R

K

F

L

S

D

L

M

E

N

Q

N

T

A

V

N

D

P

D

M

K

D

M

C

L

L

G

A

Y

Y

E

R

F

F

D

D

I

I

V

V

L

L

R

R

G

G

R

Q

D

R

A

K

T

T

active site: Y105 (= Y101), Y144 (= Y140), R154 (= R150), H157 (= H153), H159 (= H155)
binding 3-chloro-4-hydroxybenzoic acid: Y24 (= Y19), Y144 (= Y140), W146 (= W142), R154 (= R150), H157 (= H153), H159 (= H155), Q174 (= Q170), I188 (= I184)
binding fe (iii) ion: Y105 (= Y101), Y144 (= Y140), H157 (= H153), H159 (= H155)

3pcgM Structure of protocatechuate 3,4-dioxygenase complexed with the inhibitor 4-hydroxyphenylacetate (see paper)
46% identity, 98% coverage: 2:226/230 of query aligns to 7:230/233 of 3pcgM

query
sites
3pcgM

R

R

F

F

D

V

S

I

V

R

E

D

T

R

G

N

V

W

Y

H

P

P

T

K

L

A

V

L

Y

T

P

P

P

D

Y
|
Y

A

K

S

T

T

S

A

I

K

A

R

R

G

S

P

P

T

R

Q

Q

A

A

P

L

L

V

R

S

I

I

R

P

A

Q

A

S

E

I

P

S

V

E

Q

T

T

T

N

G

I

P

A

N

V

F

S

S

R

H

N

L

L

G

I

F

L

G

P

A

H

H

D

D

T

H

D

D

L

L

T

L

S

L

H

N

G

-

Q

F

G

G

E

L

P

P

L

I

G

G

E

E

K

R

I

I

V

I

I

V

T

A

G

G

R

R

V

V

L

V

D

D

E

Q

D

Y

G

G

K

K

P

P

V

V

R

P

N

N

S

T

L

L

L

V

E

E

V

M

W

W

Q

Q

C

A

N

N

S

A

A

G

G

G

R

R

Y
|
Y

W

R

H

H

K

K

R

N

D

D

Q

R

H

Y

D

L

A

A

P

P

L

L

D

D

P

P

N

N

F

F

Y

G

G

G

F

V

G

G

K

R

M

C

L

L

T

T

D

D

D

S

E

D

G

G

R

Y

Y

Y

R

S

F

F

V

R

T

T

I

I

K

K

P

P

G

G

P

P

Y
|
Y

P

P

W
|
W

G

R

N

N

H

G

H

P

K

N

A

D

W

W

R
|
R

P

P

A

A

H
|
H

I

I

H
|
H

F

F

S

G

L

I

F

S

G

G

N

P

V

S

Y

I

A

A

Q

T

R

K

L

L

V

I

T

T

Q

Q

M

L

Y

Y

F

F

P

E

S

G

D

D

P

P

L

L

F

I

D

P

Y

M

D

C

P

P

I
|
I

F

V

Q

K

S

S

I

I

P

A

D

N

L

P

A

E

A

A

R

V

Q

Q

R

Q

L

L

I

I

A

A

R

K

F

L

S

D

L

M

E

N

Q

N

T

A

V

N

D

P

D

M

K

D

M

C

L

L

G

A

Y

Y

E

R

F

F

D

D

I

I

V

V

L

L

R

R

G

G

R

Q

D

R

A

K

T

T

active site: Y105 (= Y101), Y144 (= Y140), R154 (= R150), H157 (= H153), H159 (= H155)
binding 4-hydroxyphenylacetate: Y24 (= Y19), Y105 (= Y101), Y144 (= Y140), W146 (= W142), R154 (= R150), H159 (= H155), I188 (= I184)
binding fe (iii) ion: Y105 (= Y101), Y144 (= Y140), H157 (= H153), H159 (= H155)

3pcfM Structure of protocatechuate 3,4-dioxygenase complexed with 3-fluro-4- hydroxybenzoate (see paper)
46% identity, 98% coverage: 2:226/230 of query aligns to 7:230/233 of 3pcfM

query
sites
3pcfM

R

R

F

F

D

V

S

I

V

R

E

D

T

R

G

N

V

W

Y

H

P

P

T

K

L

A

V

L

Y

T

P
|
P

P

D

Y
|
Y

A

K

S

T

T

S

A
x
I

K

A

R

R

G

S

P

P

T

R

Q

Q

A

A

P

L

L

V

R

S

I

I

R

P

A

Q

A

S

E

I

P

S

V

E

Q

T

T

T

N

G

I

P

A

N

V

F

S

S

R

H

N

L

L

G

I

F

L

G

P

A

H

H

D

D

T

H

D

D

L

L

T

L

S

L

H

N

G

-

Q

F

G

G

E

L

P

P

L

I

G

G

E

E

K

R

I

I

V

I

I

V

T

A

G

G

R

R

V

V

L

V

D

D

E

Q

D

Y

G

G

K

K

P

P

V

V

R

P

N

N

S

T

L

L

L

V

E

E

V

M

W

W

Q

Q

C

A

N

N

S

A

A

G

G

G

R

R

Y
|
Y

W

R

H

H

K

K

R

N

D

D

Q

R

H

Y

D

L

A

A

P

P

L

L

D

D

P

P

N

N

F

F

Y

G

G

G

F

V

G

G

K

R

M

C

L

L

T

T

D

D

D

S

E

D

G

G

R

Y

Y

Y

R

S

F

F

V

R

T

T

I

I

K

K

P

P

G

G

P

P

Y
|
Y

P

P

W
|
W

G

R

N

N

H

G

H

P

K

N

A

D

W

W

R
|
R

P

P

A

A

H
|
H

I

I

H
|
H

F

F

S

G

L

I

F

S

G

G

N

P

V

S

Y

I

A

A

Q

T

R

K

L

L

V

I

T

T

Q

Q

M

L

Y

Y

F

F

P

E

S

G

D

D

P

P

L

L

F

I

D

P

Y

M

D

C

P

P

I
|
I

F

V

Q

K

S

S

I

I

P

A

D

N

L

P

A

E

A

A

R

V

Q

Q

R

Q

L

L

I

I

A

A

R

K

F

L

S

D

L

M

E

N

Q

N

T

A

V

N

D

P

D

M

K

D

M

C

L

L

G

A

Y

Y

E

R

F

F

D

D

I

I

V

V

L

L

R

R

G

G

R

Q

D

R

A

K

T

T

active site: Y105 (= Y101), Y144 (= Y140), R154 (= R150), H157 (= H153), H159 (= H155)
binding fe (iii) ion: Y105 (= Y101), Y144 (= Y140), H157 (= H153), H159 (= H155)
binding 3-fluoro-4-hydroxybenzoic acid: P22 (= P17), Y24 (= Y19), I28 (≠ A23), Y144 (= Y140), W146 (= W142), R154 (= R150), H157 (= H153), H159 (= H155), I188 (= I184)

3pceM Structure of protocatechuate 3,4-dioxygenase complexed with 3- hydroxyphenylacetate (see paper)
46% identity, 98% coverage: 2:226/230 of query aligns to 7:230/233 of 3pceM

query
sites
3pceM

R

R

F

F

D

V

S

I

V

R

E

D

T

R

G

N

V

W

Y

H

P

P

T

K

L

A

V

L

Y

T

P

P

P

D

Y

Y

A

K

S

T

T

S

A

I

K

A

R

R

G

S

P

P

T

R

Q

Q

A

A

P

L

L

V

R

S

I

I

R

P

A

Q

A

S

E

I

P

S

V

E

Q

T

T

T

N

G

I

P

A

N

V

F

S

S

R

H

N

L

L

G

I

F

L

G

P

A

H

H

D

D

T

H

D

D

L

L

T

L

S

L

H

N

G

-

Q

F

G

G

E

L

P

P

L

I

G

G

E

E

K

R

I

I

V

I

I

V

T

A

G

G

R

R

V

V

L

V

D

D

E

Q

D

Y

G

G

K

K

P

P

V

V

R

P

N

N

S

T

L

L

L

V

E

E

V

M

W

W

Q

Q

C

A

N

N

S

A

A

G

G

G

R

R

Y
|
Y

W

R

H

H

K

K

R

N

D

D

Q

R

H

Y

D

L

A

A

P

P

L

L

D

D

P

P

N

N

F

F

Y

G

G

G

F

V

G

G

K

R

M

C

L

L

T

T

D

D

D

S

E

D

G

G

R

Y

Y

Y

R

S

F

F

V

R

T

T

I

I

K

K

P

P

G

G

P

P

Y
|
Y

P

P

W
|
W

G

R

N

N

H

G

H

P

K

N

A

D

W

W

R
|
R

P

P

A

A

H
|
H

I

I

H
|
H

F

F

S

G

L

I

F

S

G

G

N

P

V

S

Y

I

A

A

Q

T

R

K

L

L

V

I

T

T

Q

Q

M

L

Y

Y

F

F

P

E

S

G

D

D

P

P

L

L

F

I

D

P

Y

M

D

C

P

P

I
|
I

F

V

Q

K

S

S

I

I

P

A

D

N

L

P

A

E

A

A

R

V

Q

Q

R

Q

L

L

I

I

A

A

R

K

F

L

S

D

L

M

E

N

Q

N

T

A

V

N

D

P

D

M

K

D

M

C

L

L

G

A

Y

Y

E

R

F

F

D

D

I

I

V

V

L

L

R

R

G

G

R

Q

D

R

A

K

T

T

active site: Y105 (= Y101), Y144 (= Y140), R154 (= R150), H157 (= H153), H159 (= H155)
binding 3-hydroxyphenylacetate: Y105 (= Y101), Y144 (= Y140), W146 (= W142), R154 (= R150), H159 (= H155), I188 (= I184)
binding fe (iii) ion: Y105 (= Y101), Y144 (= Y140), H157 (= H153), H159 (= H155)

3pcbM Structure of protocatechuate 3,4-dioxygenase complexed with 3- hydroxybenzoate (see paper)
46% identity, 98% coverage: 2:226/230 of query aligns to 7:230/233 of 3pcbM

query
sites
3pcbM

R

R

F

F

D

V

S

I

V

R

E

D

T

R

G

N

V

W

Y

H

P

P

T

K

L

A

V

L

Y

T

P

P

P

D

Y
|
Y

A

K

S

T

T

S

A

I

K

A

R

R

G

S

P

P

T

R

Q

Q

A

A

P

L

L

V

R

S

I

I

R

P

A

Q

A

S

E

I

P

S

V

E

Q

T

T

T

N

G

I

P

A

N

V

F

S

S

R

H

N

L

L

G

I

F

L

G

P

A

H

H

D

D

T

H

D

D

L

L

T

L

S

L

H

N

G

-

Q

F

G

G

E

L

P

P

L

I

G

G

E

E

K

R

I

I

V

I

I

V

T

A

G

G

R

R

V

V

L

V

D

D

E

Q

D

Y

G

G

K

K

P

P

V

V

R

P

N

N

S

T

L

L

L

V

E

E

V

M

W

W

Q

Q

C

A

N

N

S

A

A

G

G

G

R

R

Y
|
Y

W

R

H

H

K

K

R

N

D

D

Q

R

H

Y

D

L

A

A

P

P

L

L

D

D

P

P

N

N

F

F

Y

G

G

G

F

V

G

G

K

R

M

C

L

L

T

T

D

D

D

S

E

D

G

G

R

Y

Y

Y

R

S

F

F

V

R

T

T

I

I

K

K

P

P

G

G

P

P

Y
|
Y

P

P

W
|
W

G

R

N

N

H

G

H

P

K

N

A

D

W

W

R
|
R

P

P

A

A

H
|
H

I

I

H
|
H

F

F

S

G

L

I

F

S

G

G

N

P

V

S

Y

I

A

A

Q

T

R

K

L

L

V

I

T

T

Q

Q

M

L

Y

Y

F

F

P

E

S

G

D

D

P

P

L

L

F

I

D

P

Y

M

D

C

P

P

I
|
I

F

V

Q

K

S

S

I

I

P

A

D

N

L

P

A

E

A

A

R

V

Q

Q

R

Q

L

L

I

I

A

A

R

K

F

L

S

D

L

M

E

N

Q

N

T

A

V

N

D

P

D

M

K

D

M

C

L

L

G

A

Y

Y

E

R

F

F

D

D

I

I

V

V

L

L

R

R

G

G

R

Q

D

R

A

K

T

T

active site: Y105 (= Y101), Y144 (= Y140), R154 (= R150), H157 (= H153), H159 (= H155)
binding 3-hydroxybenzoic acid: Y24 (= Y19), Y144 (= Y140), W146 (= W142), R154 (= R150), I188 (= I184)
binding fe (iii) ion: Y105 (= Y101), Y144 (= Y140), H157 (= H153), H159 (= H155)

3lxvM Tyrosine 447 of protocatechuate 3,4-dioxygenase controls efficient progress through catalysis
45% identity, 98% coverage: 2:226/230 of query aligns to 7:233/238 of 3lxvM

query
sites
3lxvM

R

R

F

F

D

V

S

I

V

R

E

D

T

R

G

N

V

W

Y

H

P

P

T

K

L

A

V

L

Y

T

P

P

P

D

Y
|
Y

A

K

S

T

T

S

A

I

K

A

R

R

G

S

P

P

T

R

Q

Q

A

A

P

L

L

V

R

S

I

I

R

P

A

Q

A

S

E

I

P

S

V

E

Q

T

T

T

N

G

I

P

A

N

V

F

S

S

R

H

N

L

L

G

I

F

L

G

P

A

H

H

D

D

T

H

D

D

L

L

-

L

T

N

S

F

H

N

G

N

Q

G

G

G

E

L

P

P

L

I

G

G

E

E

K

R

I

I

V

I

I

V

T

A

G

G

R

R

V

V

L

V

D

D

E

Q

D

Y

G

G

K

K

P

P

V

V

R

P

N

N

S

T

L

L

L

V

E

E

V

M

W

W

Q

Q

C

A

N

N

S

A

A

G

G

G

R

R

Y
|
Y

W

R

H

H

K

K

R

N

D

D

Q

R

H

Y

D

L

A

A

P

P

L

L

D

D

P

P

N

N

F

F

Y

G

G

G

F

V

G

G

K

R

M

C

L

L

T

T

D

D

D

S

E

D

G

G

R

Y

Y

Y

R

S

F

F

V

R

T

T

I

I

K

K

P

P

G

G

P

P

Y
x
H

P

P

W
|
W

G

R

N

N

H

G

H

P

K

N

A

D

W

W

R
|
R

P

P

A

A

H
|
H

I

I

H
|
H

F

F

S

G

L

I

F

S

G

G

N

P

V

S

Y

I

A

A

Q

T

R

K

L

L

V

I

T

T

Q

Q

M

L

Y

Y

F

F

P

E

S

G

D

D

P

P

L

L

F

I

D

P

Y

M

D

C

P

P

I
|
I

F

V

Q

K

S

S

I

I

P

A

D

N

L

P

A

E

A

A

R

V

Q

Q

R

Q

L

L

I

I

A

A

R

K

F

L

S

D

L

M

E

N

Q

N

T

A

V

N

D

P

D

M

K

D

M

C

L

L

G

A

Y

Y

E

R

F

F

D

D

I

I

V

V

L

L

R

R

G

G

R

Q

D

R

A

K

T

T

binding 4-nitrocatechol: Y24 (= Y19), Y108 (= Y101), H147 (≠ Y140), W149 (= W142), R157 (= R150), H160 (= H153), H162 (= H155), I191 (= I184)
binding fe (iii) ion: Y108 (= Y101), H160 (= H153), H162 (= H155)

3lktM Tyrosine 447 of protocatechuate 3,4-dioxygenase controls efficient progress through catalysis
45% identity, 98% coverage: 2:226/230 of query aligns to 7:233/238 of 3lktM

query
sites
3lktM

R

R

F

F

D

V

S

I

V

R

E

D

T

R

G

N

V

W

Y

H

P

P

T

K

L

A

V

L

Y

T

P

P

P

D

Y

Y

A

K

S

T

T

S

A

I

K

A

R

R

G

S

P

P

T

R

Q

Q

A

A

P

L

L

V

R

S

I

I

R

P

A

Q

A

S

E

I

P

S

V

E

Q

T

T

T

N

G

I

P

A

N

V

F

S

S

R

H

N

L

L

G

I

F

L

G

P

A

H

H

D

D

T

H

D

D

L

L

-

L

T

N

S

F

H

N

G

N

Q

G

G

G

E

L

P

P

L

I

G

G

E

E

K

R

I

I

V

I

I

V

T

A

G

G

R

R

V

V

L

V

D

D

E

Q

D

Y

G

G

K

K

P

P

V

V

R

P

N

N

S

T

L

L

L

V

E

E

V

M

W

W

Q

Q

C

A

N

N

S

A

A

G

G

G

R

R

Y
|
Y

W

R

H

H

K

K

R

N

D

D

Q

R

H

Y

D

L

A

A

P

P

L

L

D

D

P

P

N

N

F

F

Y

G

G

G

F

V

G

G

K

R

M

C

L

L

T

T

D

D

D

S

E

D

G

G

R

Y

Y

Y

R

S

F

F

V

R

T

T

I

I

K

K

P

P

G

G

P

P

Y

H

P

P

W

W

G

R

N

N

H

G

H

P

K

N

A

D

W

W

R

R

P

P

A

A

H
|
H

I

I

H
|
H

F

F

S

G

L

I

F

S

G

G

N

P

V

S

Y

I

A

A

Q

T

R

K

L

L

V

I

T

T

Q

Q

M

L

Y

Y

F

F

P

E

S

G

D

D

P

P

L

L

F

I

D

P

Y

M

D

C

P

P

I

I

F

V

Q

K

S

S

I

I

P

A

D

N

L

P

A

E

A

A

R

V

Q

Q

R

Q

L

L

I

I

A

A

R

K

F

L

S

D

L

M

E

N

Q

N

T

A

V

N

D

P

D

M

K

D

M

C

L

L

G

A

Y

Y

E

R

F

F

D

D

I

I

V

V

L

L

R

R

G

G

R

Q

D

R

A

K

T

T

binding fe (iii) ion: Y108 (= Y101), H160 (= H153), H162 (= H155)

3mv4M Axial ligand swapping in double mutant maintains intradiol-cleavage chemistry in protocatechuate 3,4-dioxygenase
44% identity, 98% coverage: 2:226/230 of query aligns to 7:233/238 of 3mv4M

query
sites
3mv4M

R

R

F

F

D

V

S

I

V

R

E

D

T

R

G

N

V

W

Y

H

P

P

T

K

L

A

V

L

Y

T

P

P

P

D

Y

Y

A

K

S

T

T

S

A

I

K

A

R

R

G

S

P

P

T

R

Q

Q

A

A

P

L

L

V

R

S

I

I

R

P

A

Q

A

S

E

I

P

S

V

E

Q

T

T

T

N

G

I

P

A

N

V

F

S

S

R

H

N

L

L

G

I

F

L

G

P

A

H

H

D

D

T

H

D

D

L

L

-

L

T

N

S

F

H

N

G

N

Q

G

G

G

E

L

P

P

L

I

G

G

E

E

K

R

I

I

V

I

I

V

T

A

G

G

R

R

V

V

L

V

D

D

E

Q

D

Y

G

G

K

K

P

P

V

V

R

P

N

N

S

T

L

L

L

V

E

E

V

M

W

W

Q

Q

C

A

N

N

S

A

A

G

G

G

R

R

Y
|
Y

W

R

H

H

K

K

R

N

D

D

Q

R

H

Y

D

L

A

A

P

P

L

L

D

D

P

P

N

N

F

F

Y

G

G

G

F

V

G

G

K

R

M

C

L

L

T

T

D

D

D

S

E

D

G

G

R

Y

Y

Y

R

S

F

F

V

R

T

T

I

I

K

K

P

P

G

G

P

P

Y
x
H

P

P

W

W

G

R

N

N

H

G

H

P

K

N

A

D

W

W

R
|
R

P

P

A

A

H
|
H

I

I

H
x
Y

F

F

S

G

L

I

F

S

G

G

N

P

V

S

Y

I

A

A

Q

T

R

K

L

L

V

I

T

T

Q

Q

M

L

Y

Y

F

F

P

E

S

G

D

D

P

P

L

L

F

I

D

P

Y

M

D

C

P

P

I

I

F

V

Q

K

S

S

I

I

P

A

D

N

L

P

A

E

A

A

R

V

Q

Q

R

Q

L

L

I

I

A

A

R

K

F

L

S

D

L

M

E

N

Q

N

T

A

V

N

D

P

D

M

K

D

M

C

L

L

G

A

Y

Y

E

R

F

F

D

D

I

I

V

V

L

L

R

R

G

G

R

Q

D

R

A

K

T

T

binding carbonate ion: Y108 (= Y101), H147 (≠ Y140), R157 (= R150), Y162 (≠ H155)
binding fe (iii) ion: Y108 (= Y101), H147 (≠ Y140), H160 (= H153), Y162 (≠ H155)

3mi5M Axial ligand swapping in double mutant maintains intradiol-cleavage chemistry in protocatechuate 3,4-dioxygenase
44% identity, 98% coverage: 2:226/230 of query aligns to 7:233/238 of 3mi5M

query
sites
3mi5M

R

R

F

F

D

V

S

I

V

R

E

D

T

R

G

N

V

W

Y

H

P

P

T

K

L

A

V

L

Y

T

P

P

P

D

Y

Y

A

K

S

T

T

S

A

I

K

A

R

R

G

S

P

P

T

R

Q

Q

A

A

P

L

L

V

R

S

I

I

R

P

A

Q

A

S

E

I

P

S

V

E

Q

T

T

T

N

G

I

P

A

N

V

F

S

S

R

H

N

L

L

G

I

F

L

G

P

A

H

H

D

D

T

H

D

D

L

L

-

L

T

N

S

F

H

N

G

N

Q

G

G

G

E

L

P

P

L

I

G

G

E

E

K

R

I

I

V

I

I

V

T

A

G

G

R

R

V

V

L

V

D

D

E

Q

D

Y

G

G

K

K

P

P

V

V

R

P

N

N

S

T

L

L

L

V

E

E

V

M

W

W

Q

Q

C

A

N

N

S

A

A

G

G

G

R

R

Y
|
Y

W

R

H

H

K

K

R

N

D

D

Q

R

H

Y

D

L

A

A

P

P

L

L

D

D

P

P

N

N

F

F

Y

G

G

G

F

V

G

G

K

R

M

C

L

L

T

T

D

D

D

S

E

D

G

G

R

Y

Y

Y

R

S

F

F

V

R

T

T

I

I

K

K

P

P

G

G

P

P

Y
x
H

P

P

W
|
W

G

R

N

N

H

G

H

P

K

N

A

D

W

W

R
|
R

P

P

A

A

H
|
H

I

I

H
x
Y

F

F

S

G

L

I

F

S

G

G

N

P

V

S

Y

I

A

A

Q

T

R

K

L

L

V

I

T

T

Q

Q

M

L

Y

Y

F

F

P

E

S

G

D

D

P

P

L

L

F

I

D

P

Y

M

D

C

P

P

I

I

F

V

Q

K

S

S

I

I

P

A

D

N

L

P

A

E

A

A

R

V

Q

Q

R

Q

L

L

I

I

A

A

R

K

F

L

S

D

L

M

E

N

Q

N

T

A

V

N

D

P

D

M

K

D

M

C

L

L

G

A

Y

Y

E

R

F

F

D

D

I

I

V

V

L

L

R

R

G

G

R

Q

D

R

A

K

T

T

binding catechol: Y108 (= Y101), H147 (≠ Y140), W149 (= W142), R157 (= R150), H160 (= H153), Y162 (≠ H155)
binding fe (iii) ion: Y108 (= Y101), H160 (= H153), Y162 (≠ H155)

3mflM Axial ligand swapping in double mutant maintains intradiol-cleavage chemistry in protocatechuate 3,4-dioxygenase
44% identity, 98% coverage: 2:226/230 of query aligns to 7:233/238 of 3mflM

query
sites
3mflM

R

R

F

F

D

V

S

I

V

R

E

D

T

R

G

N

V

W

Y

H

P

P

T

K

L

A

V

L

Y

T

P

P

P

D

Y

Y

A

K

S

T

T

S

A

I

K

A

R

R

G

S

P

P

T

R

Q

Q

A

A

P

L

L

V

R

S

I

I

R

P

A

Q

A

S

E

I

P

S

V

E

Q

T

T

T

N

G

I

P

A

N

V

F

S

S

R

H

N

L

L

G

I

F

L

G

P

A

H

H

D

D

T

H

D

D

L

L

-

L

T

N

S

F

H

N

G

N

Q

G

G

G

E

L

P

P

L

I

G

G

E

E

K

R

I

I

V

I

I

V

T

A

G

G

R

R

V

V

L

V

D

D

E

Q

D

Y

G

G

K

K

P

P

V

V

R

P

N

N

S

T

L

L

L

V

E

E

V

M

W

W

Q

Q

C

A

N

N

S

A

A

G

G

G

R

R

Y
|
Y

W

R

H

H

K

K

R

N

D

D

Q

R

H

Y

D

L

A

A

P

P

L

L

D

D

P

P

N

N

F

F

Y

G

G

G

F

V

G

G

K

R

M

C

L

L

T

T

D

D

D

S

E

D

G

G

R

Y

Y

Y

R

S

F

F

V

R

T

T

I

I

K

K

P

P

G

G

P

P

Y
x
H

P

P

W
|
W

G

R

N

N

H

G

H

P

K

N

A

D

W

W

R
|
R

P

P

A

A

H
|
H

I

I

H
x
Y

F

F

S

G

L

I

F

S

G

G

N

P

V

S

Y

I

A

A

Q

T

R

K

L

L

V

I

T

T

Q

Q

M

L

Y

Y

F

F

P

E

S

G

D

D

P

P

L

L

F

I

D

P

Y

M

D

C

P

P

I

I

F

V

Q

K

S

S

I

I

P

A

D

N

L

P

A

E

A

A

R

V

Q

Q

R

Q

L

L

I

I

A

A

R

K

F

L

S

D

L

M

E

N

Q

N

T

A

V

N

D

P

D

M

K

D

M

C

L

L

G

A

Y

Y

E

R

F

F

D

D

I

I

V

V

L

L

R

R

G

G

R

Q

D

R

A

K

T

T

binding 2-(3,4-dihydroxyphenyl)acetic acid: Y108 (= Y101), H147 (≠ Y140), W149 (= W142), R157 (= R150), H160 (= H153), Y162 (≠ H155)
binding fe (iii) ion: Y108 (= Y101), H160 (= H153), Y162 (≠ H155)

2buqB Crystal structure of wild-type protocatechuate 3,4-dioxygenase from acinetobacter sp. Adp1 in complex with catechol (see paper)
45% identity, 94% coverage: 11:226/230 of query aligns to 14:231/238 of 2buqB

query
sites
2buqB

Y

H

P

P

T

P

L

A

V

Y

Y

A

P

P

P

G

Y

Y

A

K

S

T

T

S

A

V

K

L

R

R

G

S

P

P

T

K

Q

N

A

A

P

L

L

I

R

S

I

I

R

A

A

E

A

T

E

L

P

S

V

E

Q

V

T

T

N

A

I

P

A

H

V

F

S

S

R

A

N

D

L

K

I

F

L

G

P

P

H

K

D

D

T

N

D

D

L

L

T

I

S

L

H

N

-

Y

-

A

G

K

Q

D

G

G

E

L

P

P

L

I

G

G

E

E

K

R

I

V

V

I

I

V

T

H

G

G

R

Y

V

V

L

R

D

D

E

Q

D

F

G

G

K

R

P

P

V

V

R

K

N

N

S

A

L

L

L

V

E

E

V

V

W

W

Q

Q

C

A

N

N

S

A

A

S

G

G

R

R

Y
|
Y

W

R

H

H

K

P

R

N

D

D

Q

Q

H

Y

D

I

A

G

P

A

L

M

D

D

P

P

N

N

F

F

Y

G

G

G

F

C

G

G

K

R

M

M

L

L

T

T

D

D

E

N

G

G

R

Y

Y

Y

R

V

F

F

V

R

T

T

I

I

K

K

P

P

G

G

P

P

Y
|
Y

P

P

W

W

G

R

N

N

H

R

H

I

K

N

A

E

W

W

R
|
R

P

P

A

A

H
|
H

I

I

H
|
H

F

F

S

S

L

L

F

I

G

A

N

D

V

G

Y

W

A

A

Q

Q

R

R

L

L

V

I

T

S

Q

Q

M

F

Y

Y

F

F

P

E

S

G

D

D

P

T

L

L

F

I

D

D

Y

S

D

C

P

P

I

I

F

L

Q

K

S

T

I

I

P

P

D

S

L

E

A

Q

R

R

Q

R

R

A

L

L

I

I

A

A

R

L

F

E

S

D

L

K

E

S

Q

N

T

F

V

I

D

E

D

A

K

D

M

S

L

R

G

C

Y

Y

E

R

F

F

D

D

I

I

V

T

L

L

R

R

G

G

R

R

D

R

A

A

T

T

active site: Y106 (= Y101), Y145 (= Y140), R155 (= R150), H158 (= H153), H160 (= H155)
binding catechol: Y106 (= Y101), R155 (= R150), H158 (= H153)
binding fe (iii) ion: Y106 (= Y101), H158 (= H153), H160 (= H155)

2bumB Crystal structure of wild-type protocatechuate 3,4-dioxygenase from acinetobacter sp. Adp1 (see paper)
45% identity, 94% coverage: 11:226/230 of query aligns to 14:231/238 of 2bumB

query
sites
2bumB

Y

H

P

P

T

P

L

A

V

Y

Y

A

P

P

P

G

Y

Y

A

K

S

T

T

S

A

V

K

L

R

R

G

S

P

P

T

K

Q

N

A

A

P

L

L

I

R

S

I

I

R

A

A

E

A

T

E

L

P

S

V

E

Q

V

T

T

N

A

I

P

A

H

V

F

S

S

R

A

N

D

L

K

I

F

L

G

P

P

H

K

D

D

T

N

D

D

L

L

T

I

S

L

H

N

-

Y

-

A

G

K

Q

D

G

G

E

L

P

P

L

I

G

G

E

E

K

R

I

V

V

I

I

V

T

H

G

G

R

Y

V

V

L

R

D

D

E

Q

D

F

G

G

K

R

P

P

V

V

R

K

N

N

S

A

L

L

L

V

E

E

V

V

W

W

Q

Q

C

A

N

N

S

A

A

S

G

G

R

R

Y
|
Y

W

R

H

H

K

P

R

N

D

D

Q

Q

H

Y

D

I

A

G

P

A

L

M

D

D

P

P

N

N

F

F

Y

G

G

G

F

C

G

G

K

R

M

M

L

L

T

T

D

D

E

N

G

G

R

Y

Y

Y

R

V

F

F

V

R

T

T

I

I

K

K

P

P

G

G

P

P

Y
|
Y

P

P

W

W

G

R

N

N

H

R

H

I

K

N

A

E

W

W

R
|
R

P

P

A

A

H
|
H

I

I

H
|
H

F

F

S

S

L

L

F

I

G

A

N

D

V

G

Y

W

A

A

Q

Q

R

R

L

L

V

I

T

S

Q

Q

M

F

Y

Y

F

F

P

E

S

G

D

D

P

T

L

L

F

I

D

D

Y

S

D

C

P

P

I

I

F

L

Q

K

S

T

I

I

P

P

D

S

L

E

A

Q

R

R

Q

R

R

A

L

L

I

I

A

A

R

L

F

E

S

D

L

K

E

S

Q

N

T

F

V

I

D

E

D

A

K

D

M

S

L

R

G

C

Y

Y

E

R

F

F

D

D

I

I

V

T

L

L