SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing N515DRAFT_2628 FitnessBrowser__Dyella79:N515DRAFT_2628 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)

P25026 Non-heme chloroperoxidase; Chloride peroxidase; Chloroperoxidase P; CPO-P; EC 1.11.1.- from Burkholderia pyrrocinia (Pseudomonas pyrrocinia) (see paper)
69% identity, 98% coverage: 5:274/275 of query aligns to 4:277/278 of P25026

query
sites
P25026

I

V

V

T

T

T

K

K

D

D

G

N

V

V

E

E

I

I

F

F

Y

Y

K

K

D

D

W

W

G

G

-

P

-

K

K

D

G

A

Q

Q

P

P

V

I

V

V

F

F

S

H

H

H

G

G

W

W

P

P

L

L

S

S

S

G

D

D

W

W

D

D

A

A

Q

Q

M

M

L

L

F

F

L

V

D

Q

H

K

G

G

Y

Y

R

R

V

V

I

I

A

A

H

H

D

D

R

R

G

G

H

H

G

G

R

R

S

S

T

A

Q

Q

T

V

D

S

T

D

G

G

N

H

D

D

M

M

E

D

H

H

Y

Y

A

A

D

D

L

A

A

F

A

A

L

V

T

V

E

E

A

A

L

L

D

D

L

L

R

R

D

N

A

A

I

V

H

H

I

I

G

G

H

H

S
|
S

T

T

G

G

E

E

V

V

A

A

A

R

Y

Y

V

V

A

A

R

N

H

D

G

G

Q

Q

K

P

-

A

-

G

R

R

T

V

A

A

K

K

I

A

V

V

L

L

I

V

G

S

A

A

V

V

P

P

I

L

M

M

V

L

K

K

N

T

A

E

N

S

N

N

P

P

G

E

G

G

T

L

P

P

I

I

E

E

V

V

F

F

D

D

D

G

F

F

R

R

K

K

Q

A

L

L

V

A

A

D

N

N

R

R

A

A

Q

Q

F

F

L

L

D

D

I

V

P

P

T

T

G

G

P

P

F

F

Y

Y

G

G

F

F

N

N

R

R

P

A

G

G

A

A

K

T

L

V

S

H

E

Q

G

G

I

V

V

I

R

R

N

N

W

W

R

R

Q

Q

G

G

M

M

M

E

G

G

G

S

T

A

K

K

A

A

H

H

Y

Y

D

D

C

G

I

I

K

K

A

A

F

F

S

S

E

E

T

T

D

D

F

Q

T

T

E

E

D

D

L

L

K

K

K

S

I

I

E

T

Q

V

P

P

A

T

L

L

V

V

L

L

H

H

G

G

D

E

D

D

D
|
D

Q

Q

V

I

V

V

P

P

Y

I

Q

A

D

D

A

A

G

A

V

L

L

K

S

S

A

I

K

K

L

L

K

Q

N

N

A

G

T

T

L

L

K

K

I

T

Y

Y

P

P

G

G

F

Y

P

S

H
|
H

G

G

M

M

A

L

T

T

T

V

H

N

A

A

D

D

V

V

I

L

N

N

N

A

D

D

I

L

L

L

A

A

F

F

I

V

K

Q

S97 (= S96) mutation S->A,C: Very low activity.
D229 (= D226) mutation to A: Loss of activity.
H258 (= H255) mutation to Q: Loss of activity.

3heaA The l29p/l124i mutation of pseudomonas fluorescens esterase (see paper)
49% identity, 99% coverage: 3:274/275 of query aligns to 1:270/271 of 3heaA

query
sites
3heaA

N

S

K

T

I

F

V

V

T

A

K

K

D

D

G

G

V

T

E

Q

I

I

F

Y

Y

F

K

K

D

D

W

W

G

G

K

S

G

G

Q

K

P

P

V

V

V

L

F

F

S

S

H

H

G
|
G

W
|
W

P

P

L

L

S

D

S

A

D

D

D

M

W

W

D

E

A

Y

Q

Q

M

M

L

E

F

Y

F

L

L

S

D

S

H

R

G

G

Y

Y

R

R

V

T

I

I

A

A

H

F

D

D

R

R

G

G

H

F

G

G

R

R

S

S

T

D

Q

Q

T

P

D

W

T

T

G

G

N

N

D

D

M

Y

E

D

H

T

Y

F

A

A

A

D

D

D

L

I

A

A

A

Q

L

L

T

I

E

E

A

H

L

L

D

D

L

L

R

K

D

E

A

V

I

T

H

L

I

V

G

G

H

F

S
|
S

T
x
M

G

G

E

D

V

V

A

A

A

R

Y

Y

V

I

A

A

R

R

H

H

G

G

Q

S

K

A

R

R

T

V

A

A

K

G

I

L

V

V

L

L

I
x
L

G
|
G

A

A

V

V

P

T

P

P

I

I

M

F

V

G

K

Q

N

K

A

P

N

D

N

Y

P

P

G

Q

G

G

T

V

P

P

I

L

E

D

V

V

F

F

D

A

D

R

F

F

R

K

K

T

Q

E

L

L

V

L

A

K

N

D

R

R

A

A

Q

Q

F

F

F

I

L

S

D

D

I

F

P

-

T

N

G

A

P

P

F

F

Y

Y

G

G

F

I

N

N

R

K

P

-

G

G

A

Q

K

V

L

V

S

S

E

Q

G

G

I

V

V

Q

R

T

N

Q

W

T

W

L

R

Q

Q

I

G

A

M

L

G

A

G

S

T

L

K

K

A

A

H

T

Y

V

D

D

C

C

I

V

K

T

A

A

F

F

S

A

E

E

T

T

D

D

F

F

T

R

E

P

D

D

L

M

K

A

K

K

I

I

E

D

Q

V

P

P

A

T

L

L

V

V

L

I

H

H

G

G

D

D

D

G

D
|
D

Q

Q

V

I

V

V

P

P

Y

F

Q

E

D

T

A

T

G

G

V

K

L

V

S

A

A

A

K

E

L

L

L

I

K

K

N

G

A

A

T

E

L

L

K

K

I

V

Y

Y

P

K

G

D

F

A

P

P

H
|
H

G

G

M

F

A

A

T

V

T

T

H

H

A

A

D

Q

V

Q

I

L

N

N

N

E

D

D

I

L

L

L

A

A

F

F

I

L

K

K

active site: W28 (= W30), S94 (= S96), M95 (≠ T97), L118 (≠ I120), G119 (= G121), D222 (= D226), H251 (= H255)
binding ethyl acetate: G27 (= G29), W28 (= W30), S94 (= S96), M95 (≠ T97), H251 (= H255)

3hi4A Switching catalysis from hydrolysis to perhydrolysis in p. Fluorescens esterase (see paper)
49% identity, 99% coverage: 3:274/275 of query aligns to 1:270/271 of 3hi4A

query
sites
3hi4A

N

S

K

T

I

F

V

V

T

A

K

K

D

D

G

G

V

T

E

Q

I

I

F

Y

Y

F

K

K

D

D

W

W

G

G

K

S

G

G

Q

K

P

P

V

V

V

L

F

F

S

S

H

H

G

G

W
|
W

P

P

L

L

S

D

S

A

D

D

D

M

W

W

D

E

A

Y

Q

Q

M

M

L

E

F

Y

F

L

L

S

D

S

H

R

G

G

Y

Y

R

R

V

T

I

I

A

A

H

F

D

D

R

R

G

G

H

F

G

G

R

R

S

S

T

D

Q

Q

T

P

D

W

T

T

G

G

N

N

D

D

M

Y

E

D

H

T

Y

F

A

A

A

D

D

D

L

I

A

A

A

Q

L

L

T

I

E

E

A

H

L

L

D

D

L

L

R

K

D

E

A

V

I

T

H

L

I

V

G

G

H

F

S
|
S

T
x
M

G

G

E

D

V

V

A

A

A

R

Y

Y

V

I

A

A

R

R

H

H

G

G

Q

S

K

A

R

R

T

V

A

A

K

G

I

L

V

V

L

L

I

L

G
|
G

A

A

V

V

P

T

P

P

I

L

M

F

V

G

K

Q

N

K

A

P

N

D

N

Y

P

P

G

Q

G

G

T

V

P

P

I

L

E

D

V

V

F

F

D

A

D

R

F

F

R

K

K

T

Q

E

L

L

V

L

A

K

N

D

R

R

A

A

Q

Q

F

F

F

I

L

S

D

D

I

F

P

-

T

N

G

A

P

P

F

F

Y

Y

G

G

F

I

N

N

R

K

P

-

G

G

A

Q

K

V

L

V

S

S

E

Q

G

G

I

V

V

Q

R

T

N

Q

W

T

W

L

R

Q

Q

I

G

A

M

L

G

A

G

S

T

L

K

K

A

A

H

T

Y

V

D

D

C

C

I

V

K

T

A

A

F
|
F

S

A

E

E

T

T

D

D

F

F

T

R

E

P

D

D

L

M

K

A

K

K

I

I

E

D

Q

V

P

P

A

T

L

L

V

V

L

I

H

H

G

G

D

D

D

G

D
|
D

Q

Q

V

I

V

V

P

P

Y

F

Q

E

D

T

A

T

G

G

V

K

L

V

S

A

A

A

K

E

L

L

L

I

K

K

N

G

A

A

T

E

L

L

K

K

I

V

Y

Y

P

K

G

D

F

A

P

P

H
|
H

G

G

M

F

A

A

T

V

T

T

H

H

A

A

D

Q

V

Q

I

L

N

N

N

E

D

D

I

L

L

L

A

A

F

F

I

L

K

K

active site: W28 (= W30), S94 (= S96), M95 (≠ T97), G119 (= G121), D222 (= D226), H251 (= H255)
binding acetate ion: W28 (= W30), S94 (= S96), M95 (≠ T97), F198 (= F202)

P22862 Arylesterase; Aryl-ester hydrolase; Carboxylic acid perhydrolase; PFE; Putative bromoperoxidase; EC 3.1.1.2; EC 1.-.-.- from Pseudomonas fluorescens (see 5 papers)
48% identity, 99% coverage: 3:274/275 of query aligns to 2:271/272 of P22862

query
sites
P22862

N

S

K

T

I

F

V

V

T

A

K

K

D

D

G

G

V

T

E

Q

I

I

F

Y

Y

F

K

K

D

D

W

W

G

G

K

S

G

G

Q

K

P

P

V

V

V

L

F

F

S

S

H

H

G

G

W
|
W

P
x
L

L

L

S

D

S

A

D

D

D

M

W

W

D

E

A

Y

Q

Q

M

M

L

E

F

Y

F

L

L

S

D

S

H

R

G

G

Y

Y

R

R

V

T

I

I

A

A

H

F

D

D

R

R

G

G

H
x
F

G

G

R

R

S

S

T

D

Q

Q

T

P

D

W

T

T

G

G

N

N

D

D

M
x
Y

E

D

H

T

Y

F

A

A

A

D

D

D

L

I

A

A

A

Q

L

L

T

I

E

E

A

H

L

L

D

D

L

L

R

K

D

E

A

V

I

T

H

L

I

V

G

G

H

F

S

S

T
x
M

G

G

E
x
D

V

V

A

A

A

R

Y

Y

V

I

A

A

R

R

H

H

G

G

Q

S

K

A

R

R

T

V

A

A

K

G

I

L

V

V

L

L

I

L

G

G

A

A

V

V

P
x
T

P

P

I

L

M

F

V

G

K

Q

N

K

A

P

N

D

N

Y

P

P

G

Q

G

G

T

V

P

P

I

L

E

D

V

V

F

F

D

A

D

R

F

F

R

K

K

T

Q

E

L

L

V

L

A

K

N

D

R

R

A

A

Q

Q

F

F

F

I

L

S

D

D

I

F

P

-

T

N

G

A

P

P

F

F

Y

Y

G

G

F

I

N

N

R

K

P

-

G

G

A

Q

K

V

L

V

S

S

E

Q

G

G

I

V

V

Q

R

T

N

Q

W

T

W

L

R

Q

Q

I

G

A

M

L

G

A

G

S

T

L

K

K

A

A

H

T

Y

V

D

D

C

C

I

V

K

T

A

A

F

F

S

A

E

E

T

T

D

D

F

F

T

R

E

P

D

D

L

M

K

A

K

K

I

I

E

D

Q

V

P

P

A

T

L

L

V

V

L

I

H

H

G

G

D

D

D

G

D

D

Q

Q

V

I

V

V

P

P

Y
x
F

Q

E

D

T

A

T

G

G

V

K

L

V

S

A

A

A

K

E

L

L

L

I

K

K

N

G

A

A

T

E

L

L

K

K

I

V

Y

Y

P

K

G

D

F

A

P

P

H

H

G

G

M

F

A

A

T

V

T

T

H

H

A

A

D

Q

V

Q

I

L

N

N

N

E

D

D

I

L

L

L

A

A

F

F

I

L

K

K

W29 (= W30) binding
L30 (≠ P31) mutation to I: 125-fold increase in catalytic efficiency for perhydrolase activity with acetic acid as substrate. 2-fold decrease in catalytic efficiency for perhydrolase activity with ethyl acetate as substrate. 1.5-fold increase in catalytic efficiency for hydrolase activity with ethyl acetate as substrate. 2.4-fold increase in kcat for hydrolysis of peracetic acid.; mutation to P: Shows faster acetyl-enzyme formation. Tenfold more efficient at hydrolysis than perhydrolysis with methyl acetate as substrate. 3-fold decrease in catalytic efficiency for hydrolase activity with methyl acetate as substrate. 15-fold decrease in catalytic efficiency for perhydrolase activity with methyl acetate as substrate (PubMed:22618813). 100-fold decrease in hydrolase activity with 4-nitrophenyl acetate as substrate. 28-fold increase in perhydrolase activity with acetate as substrate (PubMed:15803517). 100-fold increase in catalytic efficiency with acetic acid as substrate. 50-fold increase in catalytic efficiency with acetic acid as substrate; when associated with H-58 (PubMed:20112920).
F58 (≠ H59) mutation to H: 50-fold increase in catalytic efficiency with acetic acid as substrate; when associated with P-30.
Y70 (≠ M71) mutation to M: Does not affect esterase and perhydrolase activities.
M96 (≠ T97) binding ; mutation to T: 4-fold decrease in esterase activity. Loss of perhydrolase activity.
D100 (≠ E101) mutation to E: Small decrease in esterase and perhydrolase activities.
T123 (≠ P124) mutation to P: Does not affect esterase and perhydrolase activities.
F228 (≠ Y231) mutation to I: 3-fold increase in esterase activity. No change in perhydrolase activity.

Sites not aligning to the query:

1 modified: Initiator methionine, Removed

3ia2A Pseudomonas fluorescens esterase complexed to the r-enantiomer of a sulfonate transition state analog (see paper)
48% identity, 99% coverage: 3:274/275 of query aligns to 1:270/271 of 3ia2A

query
sites
3ia2A

N

S

K

T

I

F

V

V

T

A

K

K

D

D

G

G

V

T

E

Q

I

I

F

Y

Y

F

K

K

D

D

W

W

G

G

K

S

G

G

Q

K

P

P

V

V

V

L

F

F

S

S

H

H

G

G

W
|
W

P

L

L

L

S

D

S

A

D

D

D

M

W

W

D

E

A

Y

Q

Q

M

M

L

E

F

Y

F

L

L

S

D

S

H

R

G

G

Y

Y

R

R

V

T

I

I

A

A

H

F

D

D

R

R

G

G

H

F

G

G

R

R

S

S

T

D

Q

Q

T

P

D

W

T

T

G

G

N

N

D

D

M

Y

E

D

H

T

Y

F

A

A

A

D

D

D

L

I

A

A

A

Q

L

L

T

I

E

E

A

H

L

L

D

D

L

L

R

K

D

E

A

V

I

T

H

L

I

V

G

G

H

F

S
|
S

T
x
M

G

G

E

D

V

V

A

A

A

R

Y

Y

V

I

A

A

R

R

H

H

G

G

Q

S

K

A

R

R

T

V

A

A

K

G

I

L

V

V

L

L

I

L

G
|
G

A

A

V

V

P

T

P

P

I

L

M

F

V

G

K

Q

N

K

A

P

N

D

N

Y

P

P

G

Q

G

G

T

V

P

P

I

L

E

D

V

V

F

F

D

A

D

R

F

F

R

K

K

T

Q

E

L

L

V

L

A

K

N

D

R

R

A

A

Q

Q

F

F

F

I

L

S

D

D

I

F

P

-

T

N

G

A

P

P

F

F

Y

Y

G

G

F

I

N

N

R

K

P

-

G

G

A

Q

K

V

L

V

S

S

E

Q

G

G

I

V

V

Q

R

T

N

Q

W

T

W

L

R

Q

Q

I

G

A

M

L

G

A

G

S

T

L

K

K

A

A

H

T

Y

V

D

D

C

C

I

V

K

T

A

A

F
|
F

S

A

E

E

T

T

D

D

F

F

T

R

E

P

D

D

L

M

K

A

K

K

I

I

E

D

Q

V

P

P

A

T

L

L

V

V

L

I

H

H

G

G

D

D

D

G

D
|
D

Q

Q

V
x
I

V

V

P

P

Y

F

Q

E

D

T

A

T

G

G

V

K

L

V

S

A

A

A

K

E

L

L

L

I

K

K

N

G

A

A

T

E

L

L

K

K

I

V

Y

Y

P

K

G

D

F

A

P

P

H
|
H

G

G

M

F

A

A

T

V

T

T

H

H

A

A

D

Q

V

Q

I

L

N

N

N

E

D

D

I

L

L

L

A

A

F

F

I

L

K

K

active site: W28 (= W30), S94 (= S96), M95 (≠ T97), G119 (= G121), D222 (= D226), H251 (= H255)
binding (2R)-butane-2-sulfonate: W28 (= W30), S94 (= S96), M95 (≠ T97), F198 (= F202), I224 (≠ V228), H251 (= H255)

8pi1B Bicyclic incypro pseudomonas fluorescens esterase (see paper)
49% identity, 98% coverage: 5:274/275 of query aligns to 3:270/276 of 8pi1B

query
sites
8pi1B

I

F

V

V

T

A

K

K

D

D

G

G

V

T

E
x
Q

I

I

F

Y

Y

F

K

K

D

D

W

W

G

G

K

S

G

G

Q

K

P

P

V

V

V

L

F

F

S

S

H

H

G

G

W

W

P

L

L

L

S

D

S

A

D

D

D

M

W

W

D

E

A

Y

Q

Q

M

M

L

E

F

Y

F

L

L

S

D

S

H

R

G

G

Y

Y

R

R

V

T

I

I

A

A

H

F

D

D

R

R

G

G

H

F

G

G

R

R

S

S

T

D

Q

Q

T

P

D

W

T

T

G

G

N

N

D

D

M

Y

E

D

H

T

Y

F

A

A

A

D

D

D

L

I

A

A

A

Q

L

L

T

I

E

E

A

H

L

L

D

D

L

L

R

K

D

E

A

V

I

T

H

L

I

V

G

G

H

F

S

S

T

M

G

G

E

D

V

V

A

A

A

R

Y

Y

V

I

A

A

R

R

H

H

G

G

Q

S

K

A

R

R

T

V

A

A

K

G

I

L

V

V

L

L

I

L

G

G

A

A

V

V

P

T

P

P

I

L

M

F

V

G

K

Q

N

K

A

P

N

D

N

Y

P

P

G

Q

G

G

T

V

P

P

I

L

E

D

V

V

F

F

D

A

D

R

F

F

R

K

K

T

Q

E

L

L

V

L

A

K

N

D

R

R

A

A

Q

Q

F

F

F

I

L

S

D

D

I

F

P

-

T

N

G

A

P

P

F

F

Y

Y

G

G

F

I

N

N

R

K

P

-

G

G

A

Q

K

V

L

V

S

S

E

C

G

G

I

V

V

Q

R

T

N

Q

W

T

W

L

R

Q

Q

I

G

A

M

L

G

A

G

S

T

L

K

K

A

A

H

T

Y

V

D

D

C

C

I

V

K

T

A

A

F

F

S

A

E

E

T

T

D

D

F

F

T

R

E

P

D

D

L

M

K

A

K

K

I

I

E

D

Q

V

P

P

A

T

L

L

V

V

L

I

H

H

G

G

D

D

D

G

D

D

Q

Q

V

I

V

V

P

P

Y

F

Q

E

D

T

A

T

G

G

V

K

L

V

S

A

A

A

K

E

L

L

L

I

K

K

N

G

A

A

T

E

L

L

K

K

I

V

Y

Y

P

K

G

D

F

A

P

P

H

H

G

G

M

F

A

A

T

V

T

T

H

H

A

A

D

Q

V

Q

I

L

N

N

N

E

D

D

I

L

L

L

A

A

F

F

I

L

K

K

binding N-[2-[3,5-bis[2-(2-iodanylethanoylamino)ethanoyl]-1,3,5-triazinan-1-yl]-2-oxidanylidene-ethyl]-2-iodanyl-ethanamide: Q10 (≠ E12)

Sites not aligning to the query:

binding N-[2-[3,5-bis[2-(2-iodanylethanoylamino)ethanoyl]-1,3,5-triazinan-1-yl]-2-oxidanylidene-ethyl]-2-iodanyl-ethanamide: 2

1hl7A Gamma lactamase from an aureobacterium species in complex with 3a,4,7, 7a-tetrahydro-benzo [1,3] dioxol-2-one (see paper)
37% identity, 96% coverage: 11:273/275 of query aligns to 13:277/279 of 1hl7A

query
sites
1hl7A

V

I

E

E

I

L

F

Y

Y

Y

K

E

D

D

W

Q

G

G

K

S

G

G

Q

Q

P

P

V

V

F

L

S

I

H

H

G
|
G

W
x
Y

P

P

L

L

S

D

S

G

D

H

D

S

W

W

D

E

A

R

Q

Q

M

T

L

R

F

E

F

L

L

L

D

A

H

Q

G

G

Y

Y

R

R

V

V

I

I

A

T

H

Y

D

D

R

R

G

G

H

F

G

G

R

G

S

S

T

S

Q

K

T

V

D

N

T

T

G

G

N

Y

D

D

M

Y

E

D

H

T

Y

F

A

A

D

D

L

L

A

H

A

T

L

V

T

L

E

E

A

T

L

L

D

D

L

L

R

R

D

D

A

V

I

V

H

L

I

V

G

G

H

F

S
|
S

T
x
M

G

G

G

T

G

G

E

E

V

L

A

A

A

R

Y

Y

V

V

A

A

R

R

H

Y

G

G

Q

H

K

E

R

R

T

V

A

A

K

K

I

L

V

A

L

F

I

L

G
x
A

A

S

V
x
L

P

E

P

P

I

F

M

L

V

V

K

Q

N

R

A

D

N

D

N

N

P

P

G

E

G

G

T

V

P

P

I

Q

E

E

V

V

F

F

D

D

D

G

F

I

R

E

K

A

Q

A

L

A

V

K

A

G

N

D

R

R

A

F

Q

A

F

W

F

F

L

T

D

D

I

F

P

Y

T

K

G

N

P

-

F

F

Y

Y

G

N

F

L

N

D

R

E

P

N

-

L

G

G

A

S

K

R

L

I

S

S

E

E

G

Q

I

A

V

V

R

T

N

G

W

S

W

W

R

N

Q

V

G

A

M

I

M

G

G

S

G

A

T

P

K

V

A

A

H

A

Y

Y

D

A

C

V

I

V

K

P

A

A

F
x
W

S

I

E

E

T

-

D

D

F

F

T

R

E

S

D

D

L

V

K

E

K

A

I

V

E

R

-

A

-

G

Q

K

P

P

A

T

L

L

V

I

L

L

H

H

G

G

D

T

D

K

D
|
D

Q

N

V
x
I

V
x
L

P

P

Y

I

Q

D

D

A

A

T

G

A

V

R

L

R

S

F

A

H

K

Q

L

A

L

V

K

P

N

E

A

A

T

D

L

Y

K

V

I

E

Y

V

P

E

G

G

F

A

P

P

H
|
H

G

G

M

L

A

L

T

W

T

T

H

H

A

A

D

D

V

E

I

V

N

N

N

A

D

A

I

L

L

K

A

T

F

F

I

L

active site: Y32 (≠ W30), S98 (= S96), M99 (≠ T97), A123 (≠ G121), D230 (= D226), H259 (= H255)
binding 3a,4,7,7a-tetrahydro-benzo [1,3] dioxol-2-one: G31 (= G29), Y32 (≠ W30), S98 (= S96), M99 (≠ T97), L125 (≠ V123), W204 (≠ F202), I232 (≠ V228), L233 (≠ V229), H259 (= H255)

5h3hB Esterase (eaest) from exiguobacterium antarcticum (see paper)
27% identity, 100% coverage: 1:274/275 of query aligns to 1:267/269 of 5h3hB

query
sites
5h3hB

M

M

T

G

N

T

K

F

I

I

V

Q

T

A

K

V

D

D

G

G

V

T

E

K

I

I

F

Y

Y

V

K

E

D

D

W

I

G

G

K

S

G

G

Q

Q

P

P

V

V

F

M

S

L

H

H

G

G

W
|
W

P

P

L

A

S

N

D

N

D

M

W

F

D

E

A

Y

Q

Q

M

K

L

N

F

R

F

L

L

L

D

E

H

E

G

G

Y

Y

R

R

V

Y

I

I

A

G

H

V

D

D

R

Y

R

R

G

G

H

Y

G

G

R

K

S

S

T

D

Q

A

T

P

D

A

T

T

G

G

N

Y

D

D

M

Y

E

T

H

T

Y

M

A

A

A

S

D

D

L

I

A

N

A

E

L

V

T

I

E

Q

A

Q

L

L

D

K

L

L

R

T

D

N

A

V

I

T

H

L

I

L

G

G

H

F

S
|
S

T
x
M

G

G

E

I

V

A

A

L

A

K

Y

Y

V

L

A

L

R

N

H

H

G

G

Q

E

K

S

R

N

T

V

A

S

K

K

I

L

V

I

L

L

I

A

G
|
G

A

A

V

A

P

A

P

P

I

V

M
x
F

V

T

K

Q

N

R

A

D

N

G

N

Y

P

P

G

Y

G

G

T

M

P

T

I

K

E

D

V

E

F

V

D

D

D

A

F

L

R

I

K

E

Q

D

L

T

V

K

A

Q

N

D

R

R

A

P

Q

S

F

M

-

L

-

K

-

G

F

F

L

G

D

E

I

I

P

-

T

-

G

-

P

-

F

F

Y

F

G

A

F

K

N

E

R

H

P

P

G

E

A

P

K

-

L

-

S

-

E

-

G

-

I

-

V

L

R

Q

N

Q

W

W

W

F

R

H

Q

N

-

L

G

S

M

V

M

D

G

A

G

S

T

S

K

H

A

G

H

T

Y

I

D

Q

C

S

I

A

K

I

A

A

F

L

S

R

E

D

T

E

D

D

F

L

T

R

E

D

D

G

L

L

K

P

K

K

I

I

E

T

Q

V

P

D

A

T

L

L

V

I

L

M

H

H

G

G

D

K

D
|
D

Q

Q

V

V

V

C

P

P

Y

F

Q

E

D

F

A

A

G

E

V

V

L

M

S

H

A

E

K

N

L

-

L

I

K

A

N

G

A

S

T

R

L

L

K

E

I

V

Y

F

P

E

G

E

F

S

P

G

H
|
H

G

G

M

M

A

F

T

L

T

D

H

E

A

R

D

E

V

K

I

F

N

T

N

E

D

T

I

L

L

V

A

S

F

Y

I

V

K

K

active site: W30 (= W30), S96 (= S96), M97 (≠ T97), G121 (= G121), D220 (= D226), H248 (= H255)
binding ethaneperoxoic acid: W30 (= W30), S96 (= S96), M97 (≠ T97), F127 (≠ M127), H248 (= H255)

6eb3B Structural and enzymatic characterization of an esterase from a metagenomic library
25% identity, 92% coverage: 9:260/275 of query aligns to 7:250/268 of 6eb3B

query
sites
6eb3B

D

N

G

G

V

I

E

N

I

L

F

H

Y

Y

K

E

D

I

W

E

G

G

K

Q

G

G

Q

Q

P

P

V

L

F

L

S

I

H

M

G

G

W

L

P

G

L

A

S

P

S

A

D

A

W

W

D

D

A

P

Q

I

M

F

L

V

F

Q

F

T

L

L

D

T

H

K

G

T

Y

H

R

Q

V

V

I

I

A

I

H

Y

D

D

R

N

R

R

G

G

H

T

G

G

R

L

S

S

T

D

Q

K

T

P

D

D

T

M

G

P

N

Y

D

S

M

I

E
x
A

H

M

Y

F

A

A

A

S

D

D

L

A

A

V

A

G

L

L

T

L

E

D

A

A

L

L

D

N

L

I

R

P

D

R

A

A

I

-

H

H

I

V

G

F

H

G

S

V

T

S

G

M

G

G

E

M

V

I

A

A

A

Q

Y
x
E

V

L

A

A

R

I

H
|
H

G

Y

Q

P

K

Q

R

R

T

V

A

A

K

S

I

L

V

I

L

L

-

G

-

C

-

T

-

P

-

G

-

K

-

H

-

A

I

V

G

P

A

A

V

P

P

P

P

E

I

S

M

L

V

K

K

A

N

L

A

E

N

G

N

R

P

A

G

G

G

L

T

T

P

P

I

E

E

E

V

A

F

I

D

R

D

E

-

G

-

W

-

K

-

L

-

S

F

F

R

S

K

E

Q

E

L

F

V

I

-

H

A

T

N

H

R

K

A

A

Q

E

F

L

F

E

L

A

D

H

I

I

P

P

T

-

G

-

P

-

F

-

Y

-

G

-

F

-

N

-

R

R

P

L

G

L

A

A

K

Q

L

L

S

T

E

P

G

R

I

F

V

A

R

Y

N

E

W

R

W

H

R

F

Q

Q

G

A

M

T

M

M

G

-

T

-

K

-

A

-

H

-

Y

-

D

-

C
x
T

I

L

K
x
R

A

V

F

F

S

K

E
x
Q

T

-

D

-

F

-

T

-

E

-

D

-

L

L

K

K

K

E

I

I

E

Q

Q

A

P

P

A

T

L

L

V

V

L

A

H

T

G

G

D

R

D

D

Q

M

V

L

V

I

P

P

Y

A

Q

V

D

N

A

S

G

E

V

I

L

L

S

-

A

A

K

R

L

E

L

I

K

P

N

G

A

A

T

E

L

L

K

A

I

I

Y

F

P

E

G

S

F

A

P

G

H

H

G

G

M

F

A

V

T

T

T

S

binding 2-hydroxypropane-1,3-diyl dibutanoate: A70 (≠ E72), E102 (≠ Y105), H106 (= H109), T195 (≠ C198), R197 (≠ K200), Q201 (≠ E204)

6eb3A Structural and enzymatic characterization of an esterase from a metagenomic library
25% identity, 92% coverage: 9:260/275 of query aligns to 7:247/265 of 6eb3A

query
sites
6eb3A

D

N

G

G

V

I

E

N

I

L

F

H

Y

Y

K

E

D

I

W

E

G
|
G

K

Q

G

G

Q

Q

P

P

V

L

F

L

S

I

H

M

G

G

W

L

P

G

L

A

S

P

S

A

D

A

W

W

D

D

A

P

Q

I

M

F

L

V

F

Q

F

T

L

L

D

T

H

K

G

T

Y

H

R
x
Q

V

V

I

I

A

I

H

Y

D

D

R

N

R

R

G

G

H

T

G

G

R

L

S

S

T

D

Q

K

T

P

D

D

T

M

G

P

N

Y

D

S

M

I

E

A

H

M

Y

F

A

A

A

S

D

D

L

A

A

V

A

G

L

L

T

L

E

D

A

A

L

L

D

N

L

I

R

P

D

R

A

A

I

-

H

H

I

V

G

F

H

G

S

V

T

S

G

M

G

G

E

M

V

I

A

A

A

Q

Y

E

V

L

A

A

R

I

H

H

G

Y

Q

P

K

Q

R

R

T

V

A

A

K

S

I

L

V

I

L

L

-

G

-

C

-

T

-

P

-

G

-

K

-

H

I

A

G

V

A

P

V

A

P

P

I

E

M

S

V

L

K

K

N

A

A

L

N

A

N

-

P

-

G

G

G

L

T

T

P

P

I

E

E

E

V

A

F

I

D

R

D

E

-

G

-

W

-

K

-

L

-

S

F

F

R

S

K

E

Q

E

L

F

V

I

-

H

A

T

N

H

R

K

A

A

Q

E

F

L

F

E

L

A

D

H

I

I

P

P

T

-

G

-

P

-

F

-

Y

-

G

-

F

-

N

-

R

R

P

L

G

L

A

A

K

Q

L

L

S

T

E

P

G

R

I

F

V

A

R

Y

N

E

W

R

W

H

R

F

Q

Q

G

A

M

T

M

M

G

-

T

-

K

-

A

-

H

-

Y

-

D

-

C

T

I

L

K

R

A

V

F

F

S

K

E

Q

T

-

D

-

F

-

T

-

E

-

D

-

L

L

K

K

K

E

I

I

E

Q

Q

A

P

P

A

T

L

L

V

V

L

A

H

T

G

G

D

R

D

D

Q

M

V

L

V

I

P

P

Y

A

Q

V

D

N

A

S

G

E

V

I

L

L

S

-

A

A

K

R

L

E

L

I

K

P

N

G

A

A

T

E

L

L

K

A

I

I

Y

F

P

E

G

S

F

A

P

G

H

H

G

G

M

F

A

V

T

T

T

S

binding 1,3-dihydroxypropan-2-yl butanoate: G17 (= G19), Q48 (≠ R50)

6eb3C Structural and enzymatic characterization of an esterase from a metagenomic library
25% identity, 92% coverage: 9:260/275 of query aligns to 7:244/262 of 6eb3C

query
sites
6eb3C

D

N

G

G

V

I

E

N

I

L

F

H

Y

Y

K

E

D

I

W

E

G

G

K

Q

G

G

Q

Q

P

P

V

L

F

L

S

I

H

M

G

G

W
x
L

P

G

L

A

S

P

S

A

D

A

W

W

D

D

A

P

Q

I

M

F

L

V

F

Q

F

T

L

L

D

T

H

K

G

T

Y

H

R

Q

V

V

I

I

A

I

H

Y

D

D

R

N

R

R

G

G

H

T

G

G

R

L

S

S

T

D

Q

K

T

P

D

D

T

M

G

P

N

Y

D

S

M

I

E

A

H

M

Y

F

A

A

A

S

D

D

L

A

A

V

A

G

L

L

T

L

E

D

A

A

L

L

D

N

L

I

R

P

D

R

A

A

I

-

H

H

I

V

G

F

H

G

S

V

T
x
S

G
x
M

G

G

E

M

V

I

A

A

A

Q

Y

E

V

L

A

A

R

I

H

H

G

Y

Q

P

K

Q

R

R

T

V

A

A

K

S

I

L

V

I

L

L

I

G

G

C

A

T

V

T

P

P

-

G

-

K

-

H

P

A

I

V

M

P

V

A

K

P

N

P

A

E

N

S

N

L

P

K

G

A

G

L

T

T

P

P

I

E

E

E

V

A

F

I

D

R

D

E

-

G

-

W

-

K

-

L

-

S

F

F

R

S

K

E

Q

E

L

F

V

I

-

H

A

T

N

H

R

K

A

A

Q

E

F

L

F

E

L

A

D

H

I

I

P

P

T

-

G

-

P

-

F

-

Y

-

G

-

F

-

N

-

R

R

P

L

G

L

A

A

K

Q

L

L

S

T

E

P

G

R

I

F

V

A

R

Y

N

E

W

R

W

H

R

F

Q

Q

G

A

M

T

M

M

G

-

T

-

K

-

A

-

H

-

Y

-

D

-

C

T

I

L

K

R

A

V

F

F

S

K

E

Q

T

-

D

-

F

-

T

-

E

-

D

-

L

L

K

K

K

E

I

I

E

Q

Q

A

P

P

A

T

L

L

V

V

L

A

H

T

G

G

D

R

D

D

Q

M

V

L

V

I

P

P

Y

A

Q

V

D

N

A

S

G

E

V

I

L

L

S

-

A

A

K

R

L

E

L

I

K

P

N

G

A

A

T

E

L

L

K

A

I

I

Y

F

P

E

G

S

F

A

P

G

H

H

G

G

M

F

A

V

T

T

T

S

binding gamma-amino-butanoic acid: L28 (≠ W30), S94 (≠ T97), M95 (≠ G98)

4uheA Structural studies of a thermophilic esterase from thermogutta terrifontis (malate bound) (see paper)
38% identity, 41% coverage: 7:120/275 of query aligns to 11:123/272 of 4uheA

query
sites
4uheA

T

T

K

P

D

G

G

E

V

I

E

E

I

L

F

A

Y

F

K

E

D

D

W

T

G

G

K

T

G

G

Q

L

P

P

V

V

V

L

F

L

S

V

H

H

G

G

W
x
F

P

P

L

L

S

D

S

R

D

T

D

M

W

W

D

K

A

A

Q

Q

M

R

L

E

F

E

F

L

L

C

D

D

H

E

G

-

Y

F

R

R

V

V

I

I

A

V

H

P

D

D

R

L

R

R

G

G

H

F

G

G

R

E

S

S

T

Q

Q

V

T

I

D

P

T

G

G

V

N

A

D

T

M

M

E

E

H

A

Y

M

A

A

A

D

D

D

L

L

A

A

A

G

L

L

T

C

E

N

A

H

L

L

D

G

L

L

R

T

D

G

A

K

I

I

H

V

I

L

G

G

H

G

S
x
L

T
x
S

G
x
M

G

G

E
x
Y

V

V

A

A

A

F

Y

A

V

F

A

A

R

R

H

K

G

Y

Q

R

K

D

R

R

T

L

A

A

K

G

I

L

V

I

L

L

I

C

active site: F34 (≠ W30), L99 (≠ S96), S100 (≠ T97), M101 (≠ G98)
binding d-malate: F34 (≠ W30), S100 (≠ T97), M101 (≠ G98), Y104 (≠ E101)

Sites not aligning to the query:

active site: 124, 164, 221, 249, 250
binding d-malate: 138, 249

4uhdA Structural studies of a thermophilic esterase from thermogutta terrifontis (acetate bound) (see paper)
38% identity, 41% coverage: 7:120/275 of query aligns to 11:123/274 of 4uhdA

query
sites
4uhdA

T

T

K

P

D

G

G

E

V

I

E

E

I

L

F

A

Y

F

K

E

D

D

W

T

G

G

K

T

G

G

Q

L

P

P

V

V

V

L

F

L

S

V

H

H

G
|
G

W
x
F

P

P

L

L

S

D

S

R

D

T

D

M

W

W

D

K

A

A

Q

Q

M

R

L

E

F

E

F

L

L

C

D

D

H

E

G

-

Y

F

R

R

V

V

I

I

A

V

H

P

D

D

R

L

R

R

G

G

H

F

G

G

R

E

S

S

T

Q

Q

V

T

I

D

P

T

G

G

V

N

A

D

T

M

M

E

E

H

A

Y

M

A

A

A

D

D

D

L

L

A

A

A

G

L

L

T

C

E

N

A

H

L

L

D

G

L

L

R

T

D

G

A

K

I

I

H

V

I

L

G

G

H

G

S
x
L

T
x
S

G
x
M

G

G

E
x
Y

V

V

A

A

A

F

Y

A

V

F

A

A

R

R

H

K

G

Y

Q

R

K

D

R

R

T

L

A

A

K

G

I

L

V

I

L

L

I

C

active site: F34 (≠ W30), L99 (≠ S96), S100 (≠ T97), M101 (≠ G98)
binding acetate ion: G33 (= G29), F34 (≠ W30), S100 (≠ T97), Y104 (≠ E101)

Sites not aligning to the query:

4uhfA Structural studies of a thermophilic esterase from thermogutta terrifontis (l37a mutant with butyrate bound) (see paper)
38% identity, 41% coverage: 7:120/275 of query aligns to 11:123/278 of 4uhfA

query
sites
4uhfA

T

T

K

P

D

G

G

E

V

I

E

E

I

L

F

A

Y

F

K

E

D

D

W

T

G

G

K

T

G

G

Q

L

P

P

V

V

V

L

F

L

S

V

H

H

G
|
G

W
x
F

P

P

L

L

S

D

S

R

D

T

D

M

W

W

D

K

A

A

Q

Q

M

R

L

E

F

E

F

L

L

C

D

D

H

E

G

-

Y

F

R

R

V

V

I

I

A

V

H

P

D

D

R

L

R

R

G

G

H

F

G

G

R

E

S

S

T

Q

Q

V

T

I

D

P

T

G

G

V

N

A

D

T

M

M

E

E

H

A

Y

M

A

A

A

D

D

D

L

L

A

A

A

G

L

L

T

C

E

N

A

H

L

L

D

G

L

L

R

T

D

G

A

K

I

I

H

V

I

L

G

G

H

G

S
x
L

T
x
S

G
x
M

G

G

E

Y

V

V

A

A

A

F

Y

A

V

F

A

A

R

R

H

K

G

Y

Q

R

K

D

R

R

T

L

A

A

K

G

I

L

V

I

L

L

I

C

active site: F34 (≠ W30), L99 (≠ S96), S100 (≠ T97), M101 (≠ G98)
binding butanoic acid: G33 (= G29), F34 (≠ W30), S100 (≠ T97)

Sites not aligning to the query:

active site: 124, 164, 221, 249, 250
binding butanoic acid: 249

5aljA Ligand complex structure of soluble epoxide hydrolase (see paper)
29% identity, 51% coverage: 5:143/275 of query aligns to 228:362/523 of 5aljA

query
sites
5aljA

I

V

V

T

T

V

K

K

D

P

G

R

V

V

E

R

I

L

F

H

Y

F

K

V

D

E

W

L

G

G

K

S

G

G

Q

P

P

A

V

V

V

C

F

L

S

C

H

H

G

G

W
x
F

P

P

L

E

S

S

S

W

D

Y

D

S

W

W

D

R

A

Y

Q

Q

M

I

L

P

F

A

F

L

L

A

D

Q

H

A

G

G

Y

Y

R

R

V

V

I

L

A

A

H

M

D

D

R

M

R

K

G

G

H

Y

G

G

R

E

S

S

T

S

Q

A

T

P

D

P

T

E

G

I

N

E

D

E

-

Y

-

C

M

M

E

E

H

V

Y

L

A

C

A

K

D

E

L

M

A

V

A

T

L

F

T

L

E

D

A

K

L

L

D

G

L

L

R

S

D

Q

A

A

I

V

H

F

I

I

G

G

H
|
H

S
x
D

T

-

G
x
W

G

G

E

M

V

L

A

V

A

W

Y

Y

V

M

A

A

R

L

H

F

G

Y

Q

P

K

E

R

R

T

V

A

R

K

A

I

V

V

A

L

S

I

L

G
x
N

A

T

V

-

P

-

P

P

I

F

M

I

V

-

K

-

N

-

A

P

N

A

N

N

P

P

G

N

G

M

T

S

P

P

I

L

E

E

V

V

F
|
F

D

D

active site: F253 (≠ W30), H320 (= H95), D321 (≠ S96), W322 (≠ G98), N345 (≠ G121)
binding 2-(3-fluoro-4-methyl-anilino)-4-methyl-quinolin-5-ol: F253 (≠ W30), D321 (≠ S96), W322 (≠ G98), F361 (= F142)

Sites not aligning to the query:

active site: 363, 442, 472, 500
binding 2-(3-fluoro-4-methyl-anilino)-4-methyl-quinolin-5-ol: 364, 442, 445

7p4kA Soluble epoxide hydrolase in complex with fl217 (see paper)
28% identity, 51% coverage: 5:143/275 of query aligns to 14:148/313 of 7p4kA

query
sites
7p4kA

I

V

V

T

T

V

K

K

D

P

G

R

V

V

E

R

I

L

F

H

Y

F

K

V

D

E

W

L

G

G

K

S

G

G

Q

P

P

A

V

V

V

C

F

L

S

C

H

H

G

G

W
x
F

P

P

L

E

S

S

S

W

D

Y

D

S

W

W

D

R

A

Y

Q

Q

M

I

L

P

F

A

F

L

L

A

D

Q

H

A

G

G

Y

Y

R

R

V

V

I

L

A

A

H

M

D

D

R

M

R

K

G

G

H

Y

G

G

R

E

S

S

T

S

Q

A

T

P

D

P

T

E

G

I

N

E

D

E

-

Y

-

C

M

M

E

E

H

V

Y

L

A

C

A

K

D

E

L

M

A

V

A

T

L

F

T

L

E

D

A

K

L

L

D

G

L

L

R

S

D

Q

A

A

I

V

H

F

I

I

G

G

H

H

S
x
D

T

-

G
x
W

G

G

E
x
M

V

L

A

V

A

W

Y

Y

V

M

A

A

R

L

H

F

G

Y

Q

P

K

E

R

R

T

V

A

R

K

A

I

V

V

A

L

S

I

L

G

N

A

T

V

-

P

-

P
|
P

I

F

M

I

V

-

K

-

N

-

A

P

N

A

N

N

P

P

G

N

G

M

T

S

P

P

I

L

E

E

V

S

F

F

D

D

binding ~{N}-[[4-(cyclopropylsulfonylamino)-2-(trifluoromethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide: F39 (≠ W30), D107 (≠ S96), W108 (≠ G98), M111 (≠ E101), P133 (= P125)

Sites not aligning to the query:

binding ~{N}-[[4-(cyclopropylsulfonylamino)-2-(trifluoromethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide: 149, 185, 232, 264, 269, 290

1iunB Meta-cleavage product hydrolase from pseudomonas fluorescens ip01 (cumd) s103a mutant hexagonal (see paper)
26% identity, 98% coverage: 4:272/275 of query aligns to 7:268/276 of 1iunB

query
sites
1iunB

K

K

I

S

V

I

T

L

K

A

D

A

G

G

V

V

E

L

I

T

F

N

Y

Y

K

H

D

D

W

V

G

G

K

E

G

G

Q

Q

P

P

V

V

V

I

F

L

S

I

H

H

G

G

W
x
S

P
x
G

L

P

S
x
G

S

V

D

S

D

A

W

Y

D

A

A

N

Q

W

M

R

L

L

F

T

F

I

-

P

-

A

L

L

D

S

H

K

G

F

Y

Y

R

R

V

V

I

I

A

A

H

P

D

D

R

M

R

V

G

G

H

F

G

G

R

F

S

T

T

D

Q

R

T

P

D

E

T

N

G

Y

N

N

-

Y

D

S

M

K

E

D

H

S

Y

W

A

V

A

D

D

H

L

I

A

I

A

G

L

I

T

M

E

D

A

A

L

L

D

E

L

I

R

E

D

K

A

A

I

H

H

I

I

V

G

G

H
x
N

S
x
A

T
x
F

G

G

E

L

V

A

A

I

A

A

Y

T

V

A

A

L

R

R

H

Y

G

S

Q

E

K

-

R

R

T

V

A

D

K

R

I

M

V

V

L

L

I

M

G
|
G

A

A

V

A

P

G

P

T

I

R

M

F

-

D

V

V

K

T

N

E

A

G

N

L

N

N

P

A

-
x
V

-

W

G

G

G

Y

T

T

P

P

-

S

I

I

E

E

V

N

F

M

D

R

D

N

F

L

R

L

K

D

Q

I

L

F

V

A

A

Y

N

D

R

R

A

S

Q

L

F

V

F

T

L

D

D

E

I

L

P

A

T

R

G

L

P
x
R

F

Y

Y

E

G

A

F

S

N

I

R

Q

P

P

G

G

A

F

K

Q

L

E

S

S

E
x
F

G

S

I

S

V

M

R

F

N

P

W

E

W

P

R

R

Q

Q

G

-

M

-

G

-

T

-

K

-

A

-

H

-

Y

-

D

R

C

W

I

I

K

D

A

A

F

L

S

A

E

S

T

S

D

D

F

-

T

-

E

E

D

D

L

I

K

K

K

T

I

L

E

P

Q

N

P

E

A

T

L

L

V

I

L

I

H

H

G

G

D

R

D

E

D
|
D

Q

Q

V

V

P

P

Y

L

Q

S

D

S

A

S

G

L

V

R

L

L

S

-

A

G

K

E

L

L

L

I

K

D

N

R

A

A

T

Q

L

L

K
x
H

I

V

Y

F

P

G

G

R

F

C

P

G

H
|
H

G
x
W

M

T

A

Q

T

I

T

E

H

Q

A

T

D

D

V
x
R

I

F

N

N

N

R

D

L

I

V

L

V

A

E

F

F

active site: S33 (≠ W30), G34 (≠ P31), G36 (≠ S33), N101 (≠ H95), A102 (≠ S96), F103 (≠ T97), G126 (= G121), V141 (vs. gap), R173 (≠ P164), F186 (≠ E177), D223 (= D226), H251 (= H255), W252 (≠ G256)
binding acetate ion: H244 (≠ K248), R260 (≠ V264)

1ukaA Crystal structure of a meta-cleavage product hydrolase (cumd) complexed with (s)-2-methylbutyrate (see paper)
25% identity, 98% coverage: 4:272/275 of query aligns to 6:267/271 of 1ukaA

query
sites
1ukaA

K

K

I

S

V

I

T

L

K

A

D

A

G

G

V

V

E

L

I

T

F

N

Y

Y

K

H

D

D

W

V

G

G

K

E

G

G

Q

Q

P

P

V

V

V

I

F

L

S

I

H

H

G

G

W
x
S

P
x
G

L

P

S
x
G

S

V

D

S

D

A

W

Y

D

A

A

N

Q

W

M

R

L

L

F

T

F

I

-

P

-

A

L

L

D

S

H

K

G

F

Y

Y

R

R

V

V

I

I

A

A

H

P

D

D

R

M

R

V

G

G

H

F

G

G

R

F

S

T

T

D

Q

R

T

P

D

E

T

N

G

Y

N

N

-

Y

D

S

M

K

E

D

H

S

Y

W

A

V

A

D

D

H

L

I

A

I

A

G

L

I

T

M

E

D

A

A

L

L

D

E

L

I

R

E

D

K

A

A

I

H

H

I

I

V

G

G

H
x
N

S
x
A

T
x
F

G

G

E

L

V

A

A

I

A

A

Y

T

V

A

A

L

R

R

H

Y

G

S

Q

E

K

-

R

R

T

V

A

D

K

R

I

M

V

V

L

L

I

M

G
|
G

A

A

V

A

P

G

P

T

I

R

M

F

-

D

V

V

K

T

N

E

A

G

N

L

N

N

P

A

-
x
V

-
x
W

G

G

G

Y

T

T

P

P

-

S

-

I

-

E

-

N

-

M

-

R

-

N

-

L

I

L

E

D

V

I

F

F

D

A

D

Y

F

D

R

R

K

S

Q

L

L

V

V

T

A

D

N

E

R

L

A

A

Q

R

F

L

F
x
R

L

Y

D

E

I

A

P

S

T

I

G

Q

P

P

F

-

Y

-

G

G

F

F

N

Q

R

E

P

S

G
x
F

A

S

K

S

L

M

S

F

E

P

G

E

I

P

V

R

R

Q

N

R

W

W

W

-

R

-

Q

-

G

-

M

-

G

-

T

-

K

-

A

-

H

-

Y

-

D

-

C

-

I

I

K

D

A

A

F

L

S

A

E

S

T

S

D

D

F

-

T

-

E

E

D

D

L

I

K

K

K

T

I

L

E

P

Q

N

P

E

A

T

L

L

V

I

L

I

H

H

G

G

D

R

D

E

D
|
D

Q

Q

V
|
V

V

V

P

P

Y

L

Q

S

D

S

A

S

G

L

V

R

L

L

S

-

A

G

K

E

L

L

L

I

K

D

N

R

A

A

T

Q

L

L

K

H

I

V

Y

F

P

G

G

R

F

C

P

G

H
|
H

G
x
W

M

T

A

Q

T

I

T

E

H

Q

A

T

D

D

V

R

I

F

N

N

N

R

D

L

I

V

L

V

A

E

F

F

active site: S32 (≠ W30), G33 (≠ P31), G35 (≠ S33), N100 (≠ H95), A101 (≠ S96), F102 (≠ T97), G125 (= G121), V140 (vs. gap), R172 (≠ F157), F185 (≠ G172), D222 (= D226), H250 (= H255), W251 (≠ G256)
binding 2-methylbutanoic acid: S32 (≠ W30), A101 (≠ S96), F102 (≠ T97), W141 (vs. gap), V224 (= V228), H250 (= H255)

1uk9A Crystal structure of a meta-cleavage product hydrolase (cumd) complexed with isovalerate (see paper)
25% identity, 98% coverage: 4:272/275 of query aligns to 6:267/271 of 1uk9A

query
sites
1uk9A

K

K

I

S

V

I

T

L

K

A

D

A

G

G

V

V

E

L

I

T

F

N

Y

Y

K

H

D

D

W

V

G

G

K

E

G

G

Q

Q

P

P

V

V

V

I

F

L

S

I

H

H

G

G

W
x
S

P
x
G

L

P

S
x
G

S

V

D

S

D

A

W

Y

D

A

A

N

Q

W

M

R

L

L

F

T

F

I

-

P

-

A

L

L

D

S

H

K

G

F

Y

Y

R

R

V

V

I

I

A

A

H

P

D

D

R

M

R

V

G

G

H

F

G

G

R

F

S

T

T

D

Q

R

T

P

D

E

T

N

G

Y

N

N

-

Y

D

S

M

K

E

D

H

S

Y

W

A

V

A

D

D

H

L

I

A

I

A

G

L

I

T

M

E

D

A

A

L

L

D

E

L

I

R

E

D

K

A

A

I

H

H

I

I

V

G

G

H
x
N

S
x
A

T
x
F

G

G

E

L

V

A

A

I

A

A

Y

T

V

A

A

L

R

R

H

Y

G

S

Q

E

K

-

R

R

T

V

A

D

K

R

I

M

V

V

L

L

I

M

G
|
G

A

A

V

A

P

G

P

T

I

R

M

F

-

D

V

V

K

T

N

E

A

G

N

L

N

N

P

A

-
x
V

-
x
W

G

G

G

Y

T

T

P

P

-

S

-

I

-

E

-

N

-

M

-

R

-

N

-

L

I

L

E

D

V

I

F

F

D

A

D

Y

F

D

R

R

K

S

Q

L

L

V

V

T

A

D

N

E

R

L

A

A

Q

R

F

L

F
x
R

L

Y

D

E

I

A

P

S

T

I

G

Q

P

P

F

-

Y

-

G

G

F

F

N

Q

R

E

P

S

G
x
F

A

S

K

S

L

M

S

F

E

P

G

E

I

P

V

R

R

Q

N

R

W

W

W

-

R

-

Q

-

G

-

M

-

G

-

T

-

K

-

A

-

H

-

Y

-

D

-

C

-

I

I

K

D

A

A

F

L

S

A

E

S

T

S

D

D

F

-

T

-

E

E

D

D

L

I

K

K

K

T

I

L

E

P

Q

N

P

E

A

T

L

L

V

I

L

I

H

H

G

G

D

R

D

E

D
|
D

Q

Q

V

V

P

P

Y

L

Q

S

D

S

A

S

G

L

V

R

L

L

S

-

A

G

K

E

L

L

L

I

K

D

N

R

A

A

T

Q

L

L

K

H

I

V

Y

F

P

G

G

R

F

C

P

G

H
|
H

G
x
W

M

T

A

Q

T

I

T

E

H

Q

A

T

D

D

V

R

I

F

N

N

N

R

D

L

I

V

L

V

A

E

F

F

active site: S32 (≠ W30), G33 (≠ P31), G35 (≠ S33), N100 (≠ H95), A101 (≠ S96), F102 (≠ T97), G125 (= G121), V140 (vs. gap), R172 (≠ F157), F185 (≠ G172), D222 (= D226), H250 (= H255), W251 (≠ G256)
binding isovaleric acid: S32 (≠ W30), A101 (≠ S96), F102 (≠ T97), W141 (vs. gap), H250 (= H255)

1uk8A Crystal structure of a meta-cleavage product hydrolase (cumd) complexed with n-valerate (see paper)
25% identity, 98% coverage: 4:272/275 of query aligns to 6:267/271 of 1uk8A

query
sites
1uk8A

K

K

I

S

V

I

T

L

K

A

D

A

G

G

V

V

E

L

I

T

F

N

Y

Y

K

H

D

D

W

V

G

G

K

E

G

G

Q

Q

P

P

V

V

V

I

F

L

S

I

H

H

G

G

W
x
S

P
x
G

L

P

S
x
G

S

V

D

S

D

A

W

Y

D

A

A

N

Q

W

M

R

L

L

F

T

F

I

-

P

-

A

L

L

D

S

H

K

G

F

Y

Y

R

R

V

V

I

I

A

A

H

P

D

D

R

M

R

V

G

G

H

F

G

G

R

F

S

T

T

D

Q

R

T

P

D

E

T

N

G

Y

N

N

-

Y

D

S

M

K

E

D

H

S

Y

W

A

V

A

D

D

H

L

I

A

I

A

G

L

I

T

M

E

D

A

A

L

L

D

E

L

I

R

E

D

K

A

A

I

H

H

I

I

V

G

G

H
x
N

S
x
A

T
x
F

G

G

E

L

V

A

A

I

A

A

Y

T

V

A

A

L

R

R

H

Y

G

S

Q

E

K

-

R

R

T

V

A

D

K

R

I

M

V

V

L

L

I

M

G
|
G

A

A

V

A

P

G

P

T

I

R

M

F

-

D

V

V

K

T

N

E

A

G

N
x
L

N

N

P

A

-
x
V

-
x
W

G

G

G

Y

T

T

P

P

-

S

-

I

-

E

-

N

-

M

-

R

-

N

-

L

I

L

E

D

V

I

F

F

D

A

D

Y

F

D

R

R

K

S

Q

L

L

V

V

T

A

D

N

E

R

L

A

A

Q

R

F

L

F
x
R

L

Y

D

E

I

A

P

S

T

I

G

Q

P

P

F

-

Y

-

G

G

F

F

N

Q

R

E

P

S

G
x
F

A

S

K

S

L

M

S

F

E

P

G

E

I

P

V

R

R

Q

N

R

W

W

W

-

R

-

Q

-

G

-

M

-

G

-

T

-

K

-

A

-

H

-

Y

-

D

-

C

-

I

I

K

D

A

A

F

L

S

A

E

S

T

S

D

D

F

-

T

-

E

E

D

D

L

I

K

K

K

T

I

L

E

P

Q

N

P

E

A

T

L

L

V

I

L

I

H

H

G

G

D

R

D

E

D
|
D

Q

Q

V

V

P

P

Y

L

Q

S

D

S

A

S

G
x
L

V

R

L

L

S

-

A
x
G

K
x
E

L

L

L

I

K

D

N

R

A

A

T

Q

L

L

K

H

I

V

Y

F

P

G

G

R

F

C

P

G

H
|
H

G
x
W

M

T

A

Q

T

I

T

E

H

Q

A

T

D

D

V

R

I

F

N

N

N

R

D

L

I

V

L

V

A

E

F

F

active site: S32 (≠ W30), G33 (≠ P31), G35 (≠ S33), N100 (≠ H95), A101 (≠ S96), F102 (≠ T97), G125 (= G121), V140 (vs. gap), R172 (≠ F157), F185 (≠ G172), D222 (= D226), H250 (= H255), W251 (≠ G256)
binding pentanoic acid: S32 (≠ W30), A101 (≠ S96), F102 (≠ T97), L137 (≠ N132), W141 (vs. gap), L231 (≠ G235), G234 (≠ A239), E235 (≠ K240), H250 (= H255)

Query Sequence

>N515DRAFT_2628 FitnessBrowser__Dyella79:N515DRAFT_2628
MTNKIVTKDGVEIFYKDWGKGQPVVFSHGWPLSSDDWDAQMLFFLDHGYRVIAHDRRGHG
RSTQTDTGNDMEHYAADLAALTEALDLRDAIHIGHSTGGGEVAAYVARHGQKRTAKIVLI
GAVPPIMVKNANNPGGTPIEVFDDFRKQLVANRAQFFLDIPTGPFYGFNRPGAKLSEGIV
RNWWRQGMMGGTKAHYDCIKAFSETDFTEDLKKIEQPALVLHGDDDQVVPYQDAGVLSAK
LLKNATLKIYPGFPHGMATTHADVINNDILAFIKG

Or try a new SitesBLAST search

SitesBLAST's Database

SitesBLAST's database includes (1) SwissProt entries with experimentally-supported functional features; and (2) protein structures with bound ligands, from the BioLip database.

by Morgan Price, Arkin group
Lawrence Berkeley National Laboratory