SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_012710017.1 NCBI__GCF_000018545.1:WP_012710017.1 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)

A0R066 Branched-chain-amino-acid aminotransferase; BCAT; EC 2.6.1.42 from Mycolicibacterium smegmatis (strain ATCC 700084 / mc(2)155) (Mycobacterium smegmatis) (see 2 papers)
55% identity, 100% coverage: 1:364/365 of query aligns to 1:367/368 of A0R066

query
sites
A0R066

M

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T

N

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G

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x
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R101 (= R102) binding pyridoxal 5'-phosphate
Y209 (= Y209) binding pyridoxal 5'-phosphate
K299 (≠ A296) modified: Isoglutamyl lysine isopeptide (Lys-Gln) (interchain with Q-Cter in protein Pup)
T314 (= T311) binding pyridoxal 5'-phosphate

3dtgA Structural analysis of mycobacterial branched chain aminotransferase- implications for inhibitor design
55% identity, 98% coverage: 9:364/365 of query aligns to 3:362/363 of 3dtgA

query
sites
3dtgA

F

F

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active site: K199 (= K204)
binding O-benzylhydroxylamine: F72 (= F78), Y171 (= Y176), Y204 (= Y209)
binding pyridoxal-5'-phosphate: R96 (= R102), R189 (= R194), K199 (= K204), Y204 (= Y209), E235 (= E240), G238 (= G243), L263 (= L265), I266 (= I268), T267 (= T269), T309 (= T311)

3dtfA Structural analysis of mycobacterial branched chain aminotransferase- implications for inhibitor design (see paper)
55% identity, 98% coverage: 9:364/365 of query aligns to 3:362/363 of 3dtfA

query
sites
3dtfA

F

F

L

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active site: K199 (= K204)
binding sulfate ion: R96 (= R102), I266 (= I268), T267 (= T269), T309 (= T311)

3ht5A Crystal structure of ilve a branched chain amino acid transaminase from mycobacterium tuberculosis (see paper)
57% identity, 90% coverage: 37:364/365 of query aligns to 3:334/335 of 3ht5A

query
sites
3ht5A

T

T

D

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A

A

T

A

R

E

E

N

G

G

C

C

D

D

Q

Q

V

V

F

W

L

L

D

D

A

A

V

V

E

E

K

R

R

R

W

Y

I

I

E

E

E
|
E

L

M

G

G

G
|
G

M
|
M

N
|
N

V

I

F

F

V

V

F

L

E

G

D

S

G

G

S

G

-

S

-

A

-

R

L

L

Q

V

T

T

P

P

P

E

L

L

T

S

G

G

T

S

I

L

L
|
L

P

P

G
|
G

I
|
I

T
|
T

R

R

D

D

S

S

L

L

I

L

T

Q

L

L

A

A

R

I

D

D

L

A

G

G

L

F

T

A

V

V

R

E

E

E

E

R

P

R

Y

I

S

D

I

I

D

D

Q

E

W

W

Q

Q

A

K

D

K

A

A

E

A

S

A

G

G

R

E

L

I

T

T

E

E

A

V

F

F

A

A

C

C

G

G

T
|
T

A

A

V

V

V

I

T

T

P

P

I

V

G

A

K

R

V

V

K

R

G

H

R

G

T

A

R

S

N

E

F

F

T

R

I

I

G

A

D

D

G

G

G

Q

A

P

G

G

P

E

V

V

A

T

A

M

R

A

L

L

K

R

A

D

T

T

L

L

L

T

D

G

I

I

Q

Q

N

R

G

G

R

T

A

F

P

A

D

D

R

T

H

H

G

G

W

W

L

M

D

A

R

R

L

L

active site: K171 (= K204)
binding 4'-deoxy-4'-aminopyridoxal-5'-phosphate: R68 (= R102), K171 (= K204), Y176 (= Y209), E207 (= E240), G210 (= G243), M211 (= M244), N212 (= N245), L235 (= L265), G237 (= G267), I238 (= I268), T239 (= T269), T281 (= T311)

5u3fA Structure of mycobacterium tuberculosis ilve, a branched-chain amino acid transaminase, in complex with d-cycloserine derivative (see paper)
56% identity, 90% coverage: 37:364/365 of query aligns to 2:325/326 of 5u3fA

query
sites
5u3fA

T

T

D

D

H

H

M

M

A

V

T

S

I

I

R

D

Y

Y

S

A

E

E

G

G

R

R

G

G

W

W

H

H

D

N

A

A

K

R

I

V

E

I

P

P

R

Y

K

G

A

P

F

I

E

E

L

L

S

D

P

P

S

S

T

A

V

I

V

V

L

L

H

H

Y

Y

A

A

Q

Q

E

E

I

V

F

F

E

E

G
|
G

M

L

K

K

A

A

Y

Y

R

R

L

W

P

A

D

D

G

G

G

S

A

I

T

V

L

S

F

F

R

R

P

A

D

D

A

A

N

N

A

A

R

A

R
|
R

F

L

T

R

N

S

S

S

A

A

N

R

R

R

L

L

A

A

M

I

A

P

P

E

L

L

P

P

E

D

D

A

L

V

F

F

V

I

E

E

S

S

V

L

R

R

A

Q

L

L

V

I

R

A

T

V

D

D

R

K

D

A

W

W

I

V

P

P

A

G

A

A

E

G

G

G

-

E

A

E

S

A

L

L

Y
|
Y

L

L

R

R

P

P

F

F

M

I

I

F

A

A

T

T

E

E

A

P

I

G

L

L

G

G

V

V

K

R

P

P

S

A

S

T

D

Q

Y

Y

L

R

Y

Y

C

L

V

L

I

I

A

A

S

S

P

P

V

-

G

-

S

-

Y

-

F

-

K

-

G

-

A

A

P

A

A

P

V

V

T

S

L

V

W

W

V

V

S

S

E

T

N

E

Y

Y

T

V

R

R

A

A

A

C

P

P

G

G

T

T

G

G

E

A

A

A

K
|
K

C

F

G

G

N

N

Y
|
Y

A

A

S

S

L

L

A

L

A

A

Q

Q

A

A

E

E

A

A

T

A

R

E

E

N

G

G

C

C

D

D

Q

Q

V

V

F

W

L

L

D

D

A

A

V

V

E

E

K

R

R

R

W

Y

I

I

E

E

E
|
E

L

M

G

G

G
|
G

M
|
M

N
|
N

V

I

F

F

V

V

F

L

E

G

D

S

G

G

S

G

-

S

-

A

-

R

L

L

Q

V

T

T

P

P

P

E

L

L

T

S

G

G

T

S

I

L

L
|
L

P

P

G
|
G

I
|
I

T
|
T

R

R

D

D

S

S

L

L

I

L

T

Q

L

L

A

A

R

I

D

D

L

A

G

G

L

F

T

A

V

V

R

E

E

E

E

R

P

R

Y

I

S

D

I

I

D

D

Q

E

W

W

Q

Q

A

K

D

K

A

A

E

A

S

A

G

G

R

E

L

I

T

T

E

E

A

V

F

F

A

A

C

C

G

G

T
|
T

A

A

V

V

V

I

T

T

P

P

I

V

G

A

K

R

V

V

K

R

G

H

R

G

T

A

R

S

N

E

F

F

T

R

I

I

G

A

D

D

G

G

G

Q

A

P

G

G

P

E

V

V

A

T

A

M

R

A

L

L

K

R

A

D

T

T

L

L

L

T

D

G

I

I

Q

Q

N

R

G

G

R

T

A

F

P

A

D

D

R

T

H

H

G

G

W

W

L

M

D

A

R

R

L

L

active site: K162 (= K204)
binding (5-hydroxy-6-methyl-4-{[(3-oxo-2,3-dihydro-1,2-oxazol-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate: G45 (= G80), R67 (= R102), Y110 (= Y144), K162 (= K204), Y167 (= Y209), E198 (= E240), G201 (= G243), M202 (= M244), N203 (= N245), L226 (= L265), G228 (= G267), I229 (= I268), T230 (= T269), T272 (= T311)

7nwmA Crystal structure of human cytosolic branched-chain aminotransferase (bcat1) in complex with plp and inhibitor compound 12 (see paper)
42% identity, 89% coverage: 28:353/365 of query aligns to 24:355/365 of 7nwmA

query
sites
7nwmA

Q

N

N

N

P

L

G

V

F
|
F

G

G

R

T

V

V

L

F

T

T

D

D

H

H

M

M

A

L

T

T

I

V

R

E

Y

W

S

S

E

S

G

E

R

F

G

G

W

W

H

E

D

K

A

P

K

H

I

I

E

K

P

P

R

L

K

Q

A

N

F

L

E

S

L

L

S

H

P

P

S

G

T

S

V

S

V

A

L

L

H

H

Y
|
Y

A

A

Q

V

E

E

I

L

F
|
F

E

E

G

G

M

L

K

K

A

A

Y

F

R

R

L

G

P

V

D

D

G

N

G

K

A

I

T

R

L

L

F

F

R

Q

P

P

D

N

A

L

N

N

A

M

R

D

R
|
R

F

M

T

Y

N

R

S

S

A

A

N

V

R

R

L

A

A

T

M

L

A

P

P

V

L

F

P

D

E

K

D

E

L

E

F

L

V

L

E

E

S

C

V

I

R

Q

A

Q

L

L

V

V

R

K

T

L

D

D

R

Q

D

E

W

W

I

V

P

P

A

Y

A

S

E

T

G

S

A

A

S

S

L

L

Y
|
Y

L

I

R

R

P

P

F

T

M

F

I

I

A

G

T

T

E

E

A

P

I

S

L

L

G
|
G

V
|
V

K

K

P

K

S

P

S

T

D

K

Y

A

L

L

Y

L

C

F

V

V

I

L

A

L

S

S

P

P

V

V

G

G

S

P

Y
|
Y

F

F

K

S

G

S

G

G

A

T

-

F

P

N

A

P

V

V

T

S

L

L

W

W

V

A

S

N

E

P

N

K

Y

Y

T

V

R
|
R

A

A

A

W

P

K

G

G

T

T

G

G

E

D

A

C

K
|
K

C

M

G

G

N

N

Y
|
Y

A

G

A

S

S

S

L

L

A

F

A

A

Q
|
Q

A

C

E

E

A

A

T

V

R

D

E

N

G

G

C

C

D

Q

Q
|
Q

V

V

V

L

F

W

L

L

D

Y

A

G

V

-

E

E

K

D

R

H

W

Q

I

I

E

T

E
|
E

L

V

G

G

G
x
T

M
|
M

N

N

V

L

F

F

-

L

-

Y

F

W

V

I

F

N

E

E

D

D

G

G

-

E

S

E

L

L

Q

A

T

T

P

P

L

L

T

D

G

G

T

I

I

I

L
|
L

P

P

G
|
G

I
x
V

T
|
T

R

R

D

R

S

C

L

I

I

L

T

D

L

L

A

A

R

H

D

Q

L

W

G

G

-

E

L

F

T

K

V

V

R

S

E

E

E

R

P

Y

Y

L

S

T

I

M

D

D

Q

D

W

L

Q

T

A

T

D

A

A

L

E

E

S

G

G

N

R

R

L

V

T

R

E

E

A

M

F

F

A

G

C

S

G
|
G

T
|
T

A
|
A

A

C

V

V

T

C

P

P

I

V

G

S

K

D

V

I

K

L

G

Y

R

K

T

G

R

E

N

T

F

I

T

H

I

I

G

P

D

T

G

M

G

E

A

N

G

G

P

P

-

K

V

L

A

A

A

S

R

R

L

I

K

L

A

S

T

K

L

L

L

T

D

D

I

I

Q

Q

N

Y

G

G

R

R

binding pyridoxal-5'-phosphate: R98 (= R102), R191 (= R194), K201 (= K204), Y206 (= Y209), E236 (= E240), T239 (≠ G243), M240 (= M244), L265 (= L265), G267 (= G267), V268 (≠ I268), T269 (= T269), G311 (= G310), T312 (= T311)
binding 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzenecarbonitrile: F28 (= F32), Y69 (= Y73), F74 (= F78), Y140 (= Y144), G153 (= G157), V154 (= V158), Y172 (= Y176), Q213 (= Q216), Q223 (= Q226), T239 (≠ G243), A313 (= A312)

7nweA Crystal structure of human cytosolic branched-chain aminotransferase (bcat1) in complex with plp and inhibitor compound 10 (see paper)
42% identity, 89% coverage: 28:353/365 of query aligns to 24:355/365 of 7nweA

query
sites
7nweA

Q

N

N

N

P

L

G

V

F
|
F

G

G

R

T

V

V

L

F

T

T

D

D

H

H

M

M

A

L

T

T

I

V

R

E

Y

W

S

S

E

S

G

E

R

F

G

G

W

W

H

E

D

K

A

P

K

H

I

I

E

K

P

P

R

L

K

Q

A

N

F

L

E

S

L

L

S

H

P

P

S

G

T

S

V

S

V

A

L

L

H

H

Y
|
Y

A

A

Q

V

E

E

I

L

F
|
F

E

E

G

G

M

L

K

K

A

A

Y

F

R

R

L

G

P

V

D

D

G

N

G

K

A

I

T

R

L

L

F

F

R

Q

P

P

D

N

A

L

N

N

A

M

R

D

R
|
R

F

M

T

Y

N

R

S

S

A

A

N

V

R

R

L

A

A

T

M

L

A

P

P

V

L

F

P

D

E

K

D

E

L

E

F

L

V

L

E

E

S

C

V

I

R

Q

A

Q

L

L

V

V

R

K

T

L

D

D

R

Q

D

E

W

W

I

V

P

P

A

Y

A

S

E

T

G

S

A

A

S

S

L

L

Y
|
Y

L

I

R

R

P

P

F

T

M

F

I

I

A

G

T

T

E

E

A

P

I

S

L

L

G
|
G

V
|
V

K

K

P

K

S

P

S

T

D

K

Y

A

L

L

Y

L

C

F

V

V

I

L

A

L

S

S

P

P

V

V

G

G

S

P

Y
|
Y

F

F

K

S

G

S

G

G

A

T

-

F

P

N

A

P

V

V

T

S

L

L

W

W

V

A

S

N

E

P

N

K

Y

Y

T

V

R

R

A

A

A

W

P

K

G

G

T

T

G

G

E

D

A

C

K
|
K

C

M

G

G

N

N

Y
|
Y

A

G

A

S

S

S

L

L

A

F

A

A

Q
|
Q

A

C

E

E

A

A

T

V

R

D

E

N

G

G

C

C

D

Q

Q
|
Q

V

V

V

L

F

W

L

L

D

Y

A

G

V

-

E

E

K

D

R

H

W

Q

I

I

E

T

E
|
E

L

V

G

G

G
x
T

M
|
M

N

N

V

L

F

F

-

L

-

Y

F

W

V

I

F

N

E

E

D

D

G

G

-

E

S

E

L

L

Q

A

T

T

P

P

L

L

T

D

G

G

T

I

I

I

L
|
L

P

P

G
|
G

I
x
V

T
|
T

R

R

D

R

S

C

L

I

I

L

T

D

L

L

A

A

R

H

D

Q

L

W

G

G

-

E

L

F

T

K

V

V

R

S

E

E

E

R

P

Y

Y

L

S

T

I

M

D

D

Q

D

W

L

Q

T

A

T

D

A

A

L

E

E

S

G

G

N

R

R

L

V

T

R

E

E

A

M

F

F

A

G

C

S

G
|
G

T
|
T

A
|
A

A

C

V

V

T

C

P

P

I

V

G

S

K

D

V

I

K

L

G

Y

R

K

T

G

R

E

N

T

F

I

T

H

I

I

G

P

D

T

G

M

G

E

A

N

G

G

P

P

-

K

V

L

A

A

A

S

R

R

L

I

K

L

A

S

T

K

L

L

L

T

D

D

I

I

Q

Q

N

Y

G

G

R

R

binding pyridoxal-5'-phosphate: R98 (= R102), K201 (= K204), Y206 (= Y209), E236 (= E240), T239 (≠ G243), M240 (= M244), L265 (= L265), G267 (= G267), V268 (≠ I268), T269 (= T269), G311 (= G310), T312 (= T311)
binding 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methyl-2-(2-methylphenoxy)benzenecarbonitrile: F28 (= F32), Y69 (= Y73), F74 (= F78), Y140 (= Y144), G153 (= G157), V154 (= V158), Y172 (= Y176), Q213 (= Q216), Q223 (= Q226), T239 (≠ G243), A313 (= A312)

7nwcA Crystal structure of human cytosolic branched-chain aminotransferase (bcat1) in complex with plp and inhibitor compound 2 (see paper)
42% identity, 89% coverage: 28:353/365 of query aligns to 24:355/365 of 7nwcA

query
sites
7nwcA

Q

N

N

N

P

L

G

V

F
|
F

G

G

R

T

V

V

L

F

T

T

D

D

H

H

M

M

A

L

T

T

I

V

R

E

Y

W

S

S

E

S

G

E

R

F

G

G

W

W

H

E

D

K

A

P

K

H

I

I

E

K

P

P

R

L

K

Q

A

N

F

L

E

S

L

L

S

H

P

P

S

G

T

S

V

S

V

A

L

L

H

H

Y

Y

A

A

Q

V

E

E

I

L

F

F

E

E

G

G

M

L

K

K

A

A

Y

F

R

R

L

G

P

V

D

D

G

N

G

K

A

I

T

R

L

L

F

F

R

Q

P

P

D

N

A

L

N

N

A

M

R

D

R
|
R

F

M

T

Y

N

R

S

S

A

A

N

V

R

R

L

A

A

T

M

L

A

P

P

V

L

F

P

D

E

K

D

E

L

E

F

L

V

L

E

E

S

C

V

I

R

Q

A

Q

L

L

V

V

R

K

T

L

D

D

R

Q

D

E

W

W

I

V

P

P

A

Y

A

S

E

T

G

S

A

A

S

S

L

L

Y

Y

L

I

R

R

P

P

F

T

M

F

I

I

A

G

T

T

E

E

A

P

I

S

L

L

G

G

V

V

K

K

P

K

S

P

S

T

D

K

Y

A

L

L

Y

L

C

F

V

V

I

L

A

L

S

S

P

P

V

V

G

G

S

P

Y
|
Y

F

F

K

S

G

S

G

G

A

T

-

F

P

N

A

P

V

V

T

S

L

L

W

W

V

A

S

N

E

P

N

K

Y

Y

T

V

R
|
R

A

A

A

W

P

K

G

G

T

T

G

G

E

D

A

C

K
|
K

C

M

G

G

N

N

Y
|
Y

A

G

A

S

S

S

L

L

A

F

A

A

Q

Q

A

C

E

E

A

A

T

V

R

D

E

N

G

G

C

C

D

Q

Q
|
Q

V

V

V

L

F

W

L

L

D

Y

A

G

V

-

E

E

K

D

R

H

W

Q

I

I

E

T

E
|
E

L

V

G

G

G
x
T

M
|
M

N
|
N

V

L

F

F

-

L

-

Y

F

W

V

I

F

N

E

E

D

D

G

G

-

E

S

E

L

L

Q

A

T

T

P

P

L

L

T

D

G

G

T

I

I

I

L
|
L

P

P

G
|
G

I
x
V

T
|
T

R

R

D

R

S

C

L

I

I

L

T

D

L

L

A

A

R

H

D

Q

L

W

G

G

-

E

L

F

T

K

V

V

R

S

E

E

E

R

P

Y

Y

L

S

T

I

M

D

D

Q

D

W

L

Q

T

A

T

D

A

A

L

E

E

S

G

G

N

R

R

L

V

T

R

E

E

A

M

F

F

A

G

C

S

G
|
G

T
|
T

A
|
A

A

C

V

V

T

C

P

P

I

V

G

S

K

D

V

I

K

L

G

Y

R

K

T

G

R

E

N

T

F

I

T

H

I

I

G

P

D

T

G

M

G

E

A

N

G

G

P

P

-

K

V

L

A

A

A

S

R

R

L

I

K

L

A

S

T

K

L

L

L

T

D

D

I

I

Q

Q

N

Y

G

G

R

R

binding pyridoxal-5'-phosphate: R98 (= R102), R191 (= R194), K201 (= K204), Y206 (= Y209), E236 (= E240), T239 (≠ G243), M240 (= M244), N241 (= N245), L265 (= L265), G267 (= G267), V268 (≠ I268), T269 (= T269), G311 (= G310), T312 (= T311)
binding 3-(5-chloranyl-2,4-dimethoxy-phenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione: F28 (= F32), Y172 (= Y176), Q223 (= Q226), T239 (≠ G243), A313 (= A312)

7nwbA Crystal structure of human cytosolic branched-chain aminotransferase (bcat1) in complex with plp and inhibitor compound 1 (see paper)
42% identity, 89% coverage: 28:353/365 of query aligns to 24:355/365 of 7nwbA

query
sites
7nwbA

Q

N

N

N

P

L

G

V

F
|
F

G

G

R

T

V

V

L

F

T

T

D

D

H

H

M

M

A

L

T

T

I

V

R

E

Y

W

S

S

E

S

G

E

R

F

G

G

W

W

H

E

D

K

A

P

K

H

I

I

E

K

P

P

R

L

K

Q

A

N

F

L

E

S

L

L

S

H

P

P

S

G

T

S

V

S

V

A

L

L

H

H

Y
|
Y

A

A

Q

V

E

E

I

L

F
|
F

E

E

G

G

M

L

K

K

A

A

Y

F

R

R

L

G

P

V

D

D

G

N

G

K

A

I

T

R

L

L

F

F

R

Q

P

P

D

N

A

L

N

N

A

M

R

D

R
|
R

F

M

T

Y

N

R

S

S

A

A

N

V

R

R

L

A

A

T

M

L

A

P

P

V

L

F

P

D

E

K

D

E

L

E

F

L

V

L

E

E

S

C

V

I

R

Q

A

Q

L

L

V

V

R

K

T

L

D

D

R

Q

D

E

W

W

I

V

P

P

A

Y

A

S

E

T

G

S

A

A

S

S

L

L

Y
|
Y

L

I

R

R

P

P

F

T

M

F

I

I

A

G

T

T

E

E

A

P

I

S

L

L

G
|
G

V
|
V

K

K

P

K

S

P

S

T

D

K

Y

A

L

L

Y

L

C

F

V

V

I

L

A

L

S

S

P

P

V

V

G

G

S

P

Y
|
Y

F

F

K

S

G

S

G

G

A

T

-

F

P

N

A

P

V

V

T

S

L

L

W

W

V

A

S

N

E

P

N

K

Y

Y

T

V

R
|
R

A

A

A

W

P

K

G

G

T

T

G

G

E

D

A

C

K
|
K

C

M

G

G

N

N

Y
|
Y

A

G

A

S

S

S

L

L

A

F

A

A

Q
|
Q

A

C

E

E

A

A

T

V

R

D

E

N

G

G

C

C

D

Q

Q
|
Q

V

V

V

L

F

W

L

L

D

Y

A

G

V

-

E

E

K

D

R

H

W

Q

I

I

E

T

E
|
E

L

V

G

G

G
x
T

M
|
M

N

N

V

L

F

F

-

L

-

Y

F

W

V

I

F

N

E

E

D

D

G

G

-

E

S

E

L

L

Q

A

T

T

P

P

L

L

T

D

G

G

T

I

I

I

L
|
L

P

P

G
|
G

I
x
V

T
|
T

R

R

D

R

S

C

L

I

I

L

T

D

L

L

A

A

R

H

D

Q

L

W

G

G

-

E

L

F

T

K

V

V

R

S

E

E

E

R

P

Y

Y

L

S

T

I

M

D

D

Q

D

W

L

Q

T

A

T

D

A

A

L

E

E

S

G

G

N

R

R

L

V

T

R

E

E

A

M

F

F

A

G

C

S

G
|
G

T
|
T

A
|
A

A

C

V

V

T

C

P

P

I

V

G

S

K

D

V

I

K

L

G

Y

R

K

T

G

R

E

N

T

F

I

T

H

I

I

G

P

D

T

G

M

G

E

A

N

G

G

P

P

-

K

V

L

A

A

A

S

R

R

L

I

K

L

A

S

T

K

L

L

L

T

D

D

I

I

Q

Q

N

Y

G

G

R

R

binding pyridoxal-5'-phosphate: R98 (= R102), R191 (= R194), K201 (= K204), Y206 (= Y209), E236 (= E240), T239 (≠ G243), M240 (= M244), L265 (= L265), G267 (= G267), V268 (≠ I268), T269 (= T269), G311 (= G310), T312 (= T311)
binding 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile: F28 (= F32), Y69 (= Y73), F74 (= F78), Y140 (= Y144), G153 (= G157), V154 (= V158), Y172 (= Y176), Q213 (= Q216), Q223 (= Q226), A313 (= A312)

7nwaA Crystal structure of human cytosolic branched-chain aminotransferase (bcat1) in complex with plp and compound a (see paper)
42% identity, 89% coverage: 28:353/365 of query aligns to 24:355/365 of 7nwaA

query
sites
7nwaA

Q

N

N

N

P

L

G

V

F

F

G

G

R

T

V

V

L

F

T

T

D

D

H

H

M

M

A

L

T

T

I

V

R

E

Y

W

S

S

E

S

G

E

R

F

G

G

W

W

H

E

D

K

A

P

K

H

I

I

E

K

P

P

R

L

K

Q

A

N

F

L

E

S

L

L

S

H

P

P

S

G

T

S

V

S

V

A

L

L

H

H

Y

Y

A

A

Q

V

E

E

I

L

F

F

E

E

G

G

M

L

K

K

A

A

Y

F

R

R

L

G

P

V

D

D

G

N

G

K

A

I

T

R

L

L

F

F

R

Q

P

P

D

N

A

L

N

N

A

M

R

D

R
|
R

F

M

T

Y

N

R

S

S

A

A

N

V

R

R

L

A

A

T

M

L

A

P

P

V

L

F

P

D

E

K

D

E

L

E

F

L

V

L

E

E

S

C

V

I

R

Q

A

Q

L

L

V

V

R

K

T

L

D

D

R

Q

D

E

W

W

I

V

P

P

A

Y

A

S

E

T

G

S

A

A

S

S

L

L

Y

Y

L

I

R
|
R

P

P

F

T

M

F

I

I

A

G

T

T

E

E

A

P

I

S

L

L

G
|
G

V
|
V

K

K

P

K

S

P

S

T

D

K

Y

A

L

L

Y

L

C

F

V

V

I

L

A

L

S

S

P

P

V

V

G

G

S

P

Y
|
Y

F
|
F

K

S

G

S

G

G

A

T

-

F

P

N

A

P

V
|
V

T

S

L

L

W

W

V

A

S

N

E

P

N

K

Y

Y

T

V

R

R

A

A

A

W

P

K

G

G

T

T

G

G

E

D

A

C

K
|
K

C

M

G

G

N

N

Y
|
Y

A

G

A

S

S

S

L

L

A

F

A

A

Q

Q

A

C

E

E

A

A

T

V

R

D

E

N

G

G

C

C

D

Q

Q
|
Q

V

V

V

L

F

W

L

L

D

Y

A

G

V

-

E

E

K

D

R

H

W

Q

I

I

E

T

E
|
E

L
x
V

G

G

G
x
T

M
|
M

N
|
N

V

L

F

F

-

L

-

Y

F

W

V

I

F

N

E

E

D

D

G

G

-

E

S

E

L

L

Q

A

T

T

P

P

L

L

T

D

G

G

T

I

I

I

L
|
L

P

P

G
|
G

I
x
V

T
|
T

R

R

D

R

S

C

L

I

I

L

T

D

L

L

A

A

R

H

D

Q

L

W

G

G

-

E

L

F

T

K

V

V

R

S

E

E

E

R

P

Y

Y

L

S

T

I

M

D

D

Q

D

W

L

Q

T

A

T

D

A

A

L

E

E

S

G

G

N

R

R

L

V

T

R

E

E

A

M

F

F

A

G

C

S

G
|
G

T
|
T

A
|
A

A

C

V

V

T
x
C

P

P

I

V

G

S

K

D

V

I

K

L

G

Y

R

K

T

G

R

E

N

T

F

I

T

H

I

I

G

P

D

T

G

M

G

E

A

N

G

G

P

P

-

K

V

L

A

A

A

S

R

R

L

I

K

L

A

S

T

K

L

L

L

T

D

D

I

I

Q

Q

N

Y

G

G

R

R

binding pyridoxal-5'-phosphate: R98 (= R102), K201 (= K204), Y206 (= Y209), E236 (= E240), T239 (≠ G243), N241 (= N245), L265 (= L265), G267 (= G267), V268 (≠ I268), T269 (= T269), T312 (= T311)
binding 2-[[4-chloranyl-2,6-bis(fluoranyl)phenyl]methylamino]-7-oxidanylidene-5-propyl-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile: R142 (= R146), G153 (= G157), V154 (= V158), Y172 (= Y176), F173 (= F177), V181 (= V184), Q223 (= Q226), V237 (≠ L241), T239 (≠ G243), M240 (= M244), G311 (= G310), A313 (= A312), C317 (≠ T316)

7nyaA Crystal structure of human cytosolic branched-chain aminotransferase (bcat1) in complex with plp and small molecule inhibitor bay-069 (compound 36) (see paper)
42% identity, 89% coverage: 28:353/365 of query aligns to 23:354/364 of 7nyaA

query
sites
7nyaA

Q

N

N

N

P

L

G

V

F
|
F

G

G

R

T

V

V

L

F

T

T

D

D

H

H

M

M

A

L

T

T

I

V

R

E

Y

W

S

S

E

S

G

E

R

F

G

G

W

W

H

E

D

K

A

P

K

H

I

I

E

K

P

P

R

L

K

Q

A

N

F

L

E

S

L

L

S

H

P

P

S

G

T

S

V

S

V

A

L

L

H

H

Y
|
Y

A

A

Q

V

E

E

I

L

F
|
F

E

E

G

G

M

L

K

K

A

A

Y

F

R

R

L

G

P

V

D

D

G

N

G

K

A

I

T

R

L

L

F

F

R

Q

P

P

D

N

A

L

N

N

A

M

R

D

R
|
R

F

M

T

Y

N

R

S

S

A

A

N

V

R

R

L

A

A

T

M

L

A

P

P

V

L

F

P

D

E

K

D

E

L

E

F

L

V

L

E

E

S

C

V

I

R

Q

A

Q

L

L

V

V

R

K

T

L

D

D

R

Q

D

E

W

W

I

V

P

P

A

Y

A

S

E

T

G

S

A

A

S

S

L

L

Y
|
Y

L

I

R

R

P

P

F

T

M

F

I

I

A

G

T

T

E

E

A

P

I

S

L

L

G
|
G

V
|
V

K

K

P

K

S

P

S

T

D

K

Y

A

L

L

Y

L

C

F

V

V

I

L

A

L

S

S

P

P

V

V

G

G

S

P

Y
|
Y

F

F

K

S

G

S

G

G

A

T

-

F

P

N

A

P

V

V

T

S

L

L

W

W

V

A

S

N

E

P

N

K

Y

Y

T

V

R
|
R

A

A

A

W

P

K

G

G

T

T

G

G

E

D

A

C

K
|
K

C

M

G

G

N

N

Y
|
Y

A

G

A

S

S

S

L

L

A

F

A

A

Q
|
Q

A

C

E

E

A

A

T

V

R

D

E

N

G

G

C

C

D

Q

Q
|
Q

V

V

V

L

F

W

L

L

D

Y

A

G

V

-

E

E

K

D

R

H

W

Q

I

I

E

T

E
|
E

L

V

G

G

G
x
T

M
|
M

N

N

V

L

F

F

-

L

-

Y

F

W

V

I

F

N

E

E

D

D

G

G

-

E

S

E

L

L

Q

A

T

T

P

P

L

L

T

D

G

G

T

I

I

I

L
|
L

P

P

G
|
G

I
x
V

T
|
T

R

R

D

R

S

C

L

I

I

L

T

D

L

L

A

A

R

H

D

Q

L

W

G

G

-

E

L

F

T

K

V

V

R

S

E

E

E

R

P

Y

Y

L

S

T

I

M

D

D

Q

D

W

L

Q

T

A

T

D

A

A

L

E

E

S

G

G

N

R

R

L

V

T

R

E

E

A

M

F

F

A

G

C

S

G
|
G

T
|
T

A
|
A

A

C

V

V

T

C

P

P

I

V

G

S

K

D

V

I

K

L

G

Y

R

K

T

G

R

E

N

T

F

I

T

H

I

I

G

P

D

T

G

M

G

E

A

N

G

G

P

P

-

K

V

L

A

A

A

S

R

R

L

I

K

L

A

S

T

K

L

L

L

T

D

D

I

I

Q

Q

N

Y

G

G

R

R

binding pyridoxal-5'-phosphate: R97 (= R102), R190 (= R194), K200 (= K204), Y205 (= Y209), E235 (= E240), T238 (≠ G243), M239 (= M244), L264 (= L265), G266 (= G267), V267 (≠ I268), T268 (= T269), G310 (= G310), T311 (= T311)
binding 3-[4-chloranyl-3-(2-methylphenoxy)naphthalen-1-yl]-6-(trifluoromethyl)-5~{H}-pyrimidine-2,4-dione: F27 (= F32), Y68 (= Y73), F73 (= F78), Y139 (= Y144), G152 (= G157), V153 (= V158), Y171 (= Y176), Q212 (= Q216), Q222 (= Q226), T238 (≠ G243), A312 (= A312)

7ny9A Crystal structure of human cytosolic branched-chain aminotransferase (bcat1) in complex with plp and small molecule inhibitor compound 38 (see paper)
42% identity, 89% coverage: 28:353/365 of query aligns to 23:354/364 of 7ny9A

query
sites
7ny9A

Q

N

N

N

P

L

G

V

F
|
F

G

G

R

T

V

V

L

F

T

T

D

D

H

H

M

M

A

L

T

T

I

V

R

E

Y

W

S

S

E

S

G

E

R

F

G

G

W

W

H

E

D

K

A

P

K

H

I

I

E

K

P

P

R

L

K

Q

A

N

F

L

E

S

L

L

S

H

P

P

S

G

T

S

V

S

V

A

L

L

H

H

Y

Y

A

A

Q

V

E

E

I

L

F

F

E

E

G

G

M

L

K

K

A

A

Y

F

R

R

L

G

P

V

D

D

G

N

G

K

A

I

T

R

L

L

F

F

R

Q

P

P

D

N

A

L

N

N

A

M

R

D

R
|
R

F

M

T

Y

N

R

S

S

A

A

N

V

R

R

L

A

A

T

M

L

A

P

P

V

L

F

P

D

E

K

D

E

L

E

F

L

V

L

E

E

S

C

V

I

R

Q

A

Q

L

L

V

V

R

K

T

L

D

D

R

Q

D

E

W

W

I

V

P

P

A

Y

A

S

E

T

G

S

A

A

S

S

L

L

Y
|
Y

L

I

R

R

P

P

F

T

M

F

I

I

A

G

T

T

E

E

A

P

I

S

L

L

G
|
G

V
|
V

K

K

P

K

S

P

S

T

D

K

Y

A

L

L

Y

L

C

F

V

V

I

L

A

L

S

S

P

P

V

V

G

G

S

P

Y
|
Y

F

F

K

S

G

S

G

G

A

T

-

F

P

N

A

P

V

V

T

S

L

L

W

W

V

A

S

N

E

P

N

K

Y

Y

T

V

R
|
R

A

A

A

W

P

K

G

G

T

T

G

G

E

D

A

C

K
|
K

C

M

G

G

N

N

Y
|
Y

A

G

A

S

S

S

L

L

A

F

A

A

Q
|
Q

A

C

E

E

A

A

T

V

R

D

E

N

G

G

C

C

D
x
Q

Q
|
Q

V
|
V

V

L

F

W

L

L

D

Y

A

G

V

-

E

E

K

D

R

H

W

Q

I

I

E

T

E
|
E

L

V

G

G

G
x
T

M
|
M

N
|
N

V

L

F

F

-

L

-

Y

F

W

V

I

F

N

E

E

D

D

G

G

-

E

S

E

L

L

Q

A

T

T

P

P

L

L

T

D

G

G

T

I

I

I

L
|
L

P

P

G
|
G

I
x
V

T
|
T

R

R

D

R

S

C

L

I

I

L

T

D

L

L

A

A

R

H

D

Q

L

W

G

G

-

E

L

F

T

K

V

V

R

S

E

E

E

R

P

Y

Y

L

S

T

I

M

D

D

Q

D

W

L

Q

T

A

T

D

A

A

L

E

E

S

G

G

N

R

R

L

V

T

R

E

E

A

M

F

F

A

G

C

S

G

G

T
|
T

A

A

A

C

V

V

T

C

P

P

I

V

G

S

K

D

V

I

K

L

G

Y

R

K

T

G

R

E

N

T

F

I

T

H

I

I

G

P

D

T

G

M

G

E

A

N

G

G

P

P

-

K

V

L

A

A

A

S

R

R

L

I

K

L

A

S

T

K

L

L

L

T

D

D

I

I

Q

Q

N

Y

G

G

R

R

binding pyridoxal-5'-phosphate: R97 (= R102), R190 (= R194), K200 (= K204), Y205 (= Y209), E235 (= E240), T238 (≠ G243), M239 (= M244), N240 (= N245), L264 (= L265), G266 (= G267), V267 (≠ I268), T268 (= T269), T311 (= T311)
binding 3-[2,6-bis(oxidanylidene)-4-(trifluoromethyl)-5~{H}-pyrimidin-1-yl]-~{N}-methyl-2-pyridin-2-yl-imidazo[1,2-a]pyridine-7-carboxamide: F27 (= F32), Y139 (= Y144), G152 (= G157), V153 (= V158), Y171 (= Y176), Q212 (= Q216), Q221 (≠ D225), Q222 (= Q226), V223 (= V227), T238 (≠ G243)

7ny2A Crystal structure of human cytosolic branched-chain aminotransferase (bcat1) in complex with plp and small molecule inhibitor compound 35 (see paper)
42% identity, 89% coverage: 28:353/365 of query aligns to 23:354/364 of 7ny2A

query
sites
7ny2A

Q

N

N

N

P

L

G

V

F
|
F

G

G

R

T

V

V

L

F

T

T

D

D

H

H

M

M

A

L

T

T

I

V

R

E

Y

W

S

S

E

S

G

E

R

F

G

G

W

W

H

E

D

K

A

P

K

H

I

I

E

K

P

P

R

L

K

Q

A

N

F

L

E

S

L

L

S

H

P

P

S

G

T

S

V

S

V

A

L

L

H

H

Y

Y

A

A

Q

V

E

E

I

L

F

F

E

E

G

G

M

L

K

K

A

A

Y

F

R

R

L

G

P

V

D

D

G

N

G

K

A

I

T

R

L

L

F

F

R

Q

P

P

D

N

A

L

N

N

A

M

R

D

R
|
R

F

M

T

Y

N

R

S

S

A

A

N

V

R

R

L

A

A

T

M

L

A

P

P

V

L

F

P

D

E

K

D

E

L

E

F

L

V

L

E

E

S

C

V

I

R

Q

A

Q

L

L

V

V

R

K

T

L

D

D

R

Q

D

E

W

W

I

V

P

P

A

Y

A

S

E

T

G

S

A

A

S

S

L

L

Y
|
Y

L

I

R

R

P

P

F

T

M

F

I

I

A

G

T

T

E

E

A

P

I

S

L

L

G
|
G

V
|
V

K

K

P

K

S

P

S

T

D

K

Y

A

L

L

Y

L

C

F

V

V

I

L

A

L

S

S

P

P

V

V

G

G

S

P

Y
|
Y

F

F

K

S

G

S

G

G

A

T

-

F

P

N

A

P

V

V

T

S

L

L

W

W

V

A

S

N

E

P

N

K

Y

Y

T

V

R

R

A

A

A

W

P

K

G

G

T

T

G

G

E

D

A

C

K
|
K

C

M

G

G

N

N

Y
|
Y

A

G

A

S

S

S

L

L

A

F

A

A

Q
|
Q

A

C

E

E

A

A

T

V

R

D

E

N

G

G

C

C

D

Q

Q
|
Q

V

V

V

L

F

W

L

L

D

Y

A

G

V

-

E

E

K

D

R

H

W

Q

I

I

E

T

E
|
E

L

V

G

G

G
x
T

M
|
M

N

N

V

L

F

F

-

L

-

Y

F

W

V

I

F

N

E

E

D

D

G

G

-

E

S

E

L

L

Q

A

T

T

P

P

L

L

T

D

G

G

T

I

I

I

L
|
L

P

P

G
|
G

I
x
V

T
|
T

R

R

D

R

S

C

L

I

I

L

T

D

L

L

A

A

R

H

D

Q

L

W

G

G

-

E

L

F

T

K

V

V

R

S

E

E

E

R

P

Y

Y

L

S

T

I

M

D

D

Q

D

W

L

Q

T

A

T

D

A

A

L

E

E

S

G

G

N

R

R

L

V

T

R

E

E

A

M

F

F

A

G

C

S

G

G

T
|
T

A
|
A

A

C

V

V

T

C

P

P

I

V

G

S

K

D

V

I

K

L

G

Y

R

K

T

G

R

E

N

T

F

I

T

H

I

I

G

P

D

T

G

M

G

E

A

N

G

G

P

P

-

K

V

L

A

A

A

S

R

R

L

I

K

L

A

S

T

K

L

L

L

T

D

D

I

I

Q

Q

N

Y

G

G

R

R

binding pyridoxal-5'-phosphate: R97 (= R102), K200 (= K204), Y205 (= Y209), E235 (= E240), T238 (≠ G243), M239 (= M244), L264 (= L265), G266 (= G267), V267 (≠ I268), T268 (= T269), T311 (= T311)
binding 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile: F27 (= F32), Y139 (= Y144), G152 (= G157), V153 (= V158), Y171 (= Y176), Q212 (= Q216), Q222 (= Q226), A312 (= A312)

2coiA Crystal structure of oxidized human cytosolic branched-chain aminotransferase complexed with gabapentin (see paper)
42% identity, 89% coverage: 29:353/365 of query aligns to 24:349/358 of 2coiA

query
sites
2coiA

N

N

P

L

G

V

F

F

G

G

R

T

V

V

L

F

T

T

D

D

H

H

M

M

A

L

T

T

I

V

R

E

Y

W

S

S

E

S

G

E

R

F

G

G

W

W

H

E

D

K

A

P

K

H

I

I

E

K

P

P

R

L

K

Q

A

N

F

L

E

S

L

L

S

H

P

P

S

G

T

S

V

S

V

A

L

L

H

H

Y
|
Y

A

A

Q

V

E

E

I

L

F

F

E

E

G

G

M

L

K

K

A

A

Y

F

R

R

L

G

P

V

D

D

G

N

G

K

A

I

T

R

L

L

F

F

R

Q

P

P

D

N

A

L

N

N

A

M

R

D

R
|
R

F

M

T

Y

N

R

S

S

A

A

N

V

R

R

L

A

A

T

M

L

A

P

P

V

L

F

P

D

E

K

D

E

L

E

F

L

V

L

E

E

S

C

V

I

R

Q

A

Q

L

L

V

V

R

K

T

L

D

D

R

Q

D

E

W

W

I

V

P

P

A

Y

A

S

E

T

G

S

A

A

S

S

L

L

Y

Y

L

I

R
|
R

P

P

F

T

M

F

I

I

A

G

T

T

E

E

A

P

I

S

L

L

G

G

V
|
V

K

K

P

K

S

P

S

T

D

K

Y

A

L

L

Y

L

C

F

V

V

I

L

A

L

S

S

P

P

V

V

G

G

S

P

Y

Y

F

F

K

N

G

-

A

-

P

-

A

P

V

V

T

S

L

L

W

W

V

A

S

N

E

P

N

K

Y

Y

T

V

R
|
R

A

A

A

W

P

K

G

G

T

T

G

G

E

D

A

C

K
|
K

C

M

G

G

N

N

Y
|
Y

A

G

A

S

S

S

L

L

A

F

A

A

Q

Q

A

C

E

E

A

A

T

V

R

D

E

N

G

G

C

C

D

Q

Q

Q

V

V

V

L

F

W

L

L

D

Y

A

G

V

-

E

E

K

D

R

H

W

Q

I

I

E

T

E
|
E

L

V

G

G

G
x
T

M

M

N

N

V

L

F

F

-

L

-

Y

F

W

V

I

F

N

E

E

D

D

G

G

-

E

S

E

L

L

Q

A

T

T

P

P

L

L

T

D

G

G

T

I

I

I

L
|
L

P

P

G
|
G

I
x
V

T
|
T

R

R

D

R

S

C

L

I

I

L

T

D

L

L

A

A

R

H

D

Q

L

W

G

G

-

E

L

F

T

K

V

V

R

S

E

E

E

R

P

Y

Y

L

S

T

I

M

D

D

Q

D

W

L

Q

T

A

T

D

A

A

L

E

E

S

G

G

N

R

R

L

V

T

R

E

E

A

M

F

F

A

G

C

S

G
|
G

T
|
T

A
|
A

A

C

V

V

T

C

P

P

I

V

G

S

K

D

V

I

K

L

G

Y

R

K

T

G

R

E

N

T

F

I

T

H

I

I

G

P

D

T

G

M

G

E

A

N

G

G

P

P

-

K

V

L

A

A

A

S

R

R

L

I

K

L

A

S

T

K

L

L

L

T

D

D

I

I

Q

Q

N

Y

G

G

R

R

active site: K195 (= K204)
binding [1-(aminomethyl)cyclohexyl]acetic acid: Y68 (= Y73), R141 (= R146), V153 (= V158), T233 (≠ G243), G305 (= G310), T306 (= T311), A307 (= A312)
binding pyridoxal-5'-phosphate: R97 (= R102), R185 (= R194), K195 (= K204), Y200 (= Y209), E230 (= E240), T233 (≠ G243), L259 (= L265), G261 (= G267), V262 (≠ I268), T263 (= T269), T306 (= T311)

2cogA Crystal structure of oxidized human cytosolic branched-chain aminotransferase complexed with 4-methylvalerate (see paper)
42% identity, 89% coverage: 29:353/365 of query aligns to 24:349/358 of 2cogA

query
sites
2cogA

N

N

P

L

G

V

F

F

G

G

R

T

V

V

L

F

T

T

D

D

H

H

M

M

A

L

T

T

I

V

R

E

Y

W

S

S

E

S

G

E

R

F

G

G

W

W

H

E

D

K

A

P

K

H

I

I

E

K

P

P

R

L

K

Q

A

N

F

L

E

S

L

L

S

H

P

P

S

G

T

S

V

S

V

A

L

L

H

H

Y

Y

A

A

Q

V

E

E

I

L

F

F

E

E

G

G

M

L

K

K

A

A

Y

F

R

R

L

G

P

V

D

D

G

N

G

K

A

I

T

R

L

L

F

F

R

Q

P

P

D

N

A

L

N

N

A

M

R

D

R
|
R

F

M

T

Y

N

R

S

S

A

A

N

V

R

R

L

A

A

T

M

L

A

P

P

V

L

F

P

D

E

K

D

E

L

E

F

L

V

L

E

E

S

C

V

I

R

Q

A

Q

L

L

V

V

R

K

T

L

D

D

R

Q

D

E

W

W

I

V

P

P

A

Y

A

S

E

T

G

S

A

A

S

S

L

L

Y

Y

L

I

R

R

P

P

F

T

M

F

I

I

A

G

T

T

E

E

A

P

I

S

L

L

G

G

V

V

K

K

P

K

S

P

S

T

D

K

Y

A

L

L

Y

L

C

F

V

V

I

L

A

L

S

S

P

P

V

V

G

G

S

P

Y
|
Y

F

F

K

N

G

-

A

-

P

-

A

P

V

V

T

S

L

L

W

W

V

A

S

N

E

P

N

K

Y

Y

T

V

R

R

A

A

A

W

P

K

G

G

T

T

G

G

E

D

A

C

K
|
K

C

M

G

G

N

N

Y
|
Y

A

G

A

S

S

S

L

L

A

F

A

A

Q

Q

A

C

E

E

A

A

T

V

R

D

E

N

G

G

C

C

D

Q

Q

Q

V

V

V

L

F

W

L

L

D

Y

A

G

V

-

E

E

K

D

R

H

W

Q

I

I

E

T

E
|
E

L

V

G

G

G
x
T

M

M

N

N

V

L

F

F

-

L

-

Y

F

W

V

I

F

N

E

E

D

D

G

G

-

E

S

E

L

L

Q

A

T

T

P

P

L

L

T

D

G

G

T

I

I

I

L
|
L

P

P

G
|
G

I
x
V

T
|
T

R

R

D

R

S

C

L

I

I

L

T

D

L

L

A

A

R

H

D

Q

L

W

G

G

-

E

L

F

T

K

V

V

R

S

E

E

E

R

P

Y

Y

L

S

T

I

M

D

D

Q

D

W

L

Q

T

A

T

D

A

A

L

E

E

S

G

G

N

R

R

L

V

T

R

E

E

A

M

F

F

A

G

C

S

G

G

T
|
T

A
|
A

A

C

V

V

T

C

P

P

I

V

G

S

K

D

V

I

K

L

G

Y

R

K

T

G

R

E

N

T

F

I

T

H

I

I

G

P

D

T

G

M

G

E

A

N

G

G

P

P

-

K

V

L

A

A

A

S

R

R

L

I

K

L

A

S

T

K

L

L

L

T

D

D

I

I

Q

Q

N

Y

G

G

R

R

active site: K195 (= K204)
binding 4-methyl valeric acid: Y171 (= Y176), T233 (≠ G243), T306 (= T311), A307 (= A312)
binding pyridoxal-5'-phosphate: R97 (= R102), K195 (= K204), Y200 (= Y209), E230 (= E240), T233 (≠ G243), L259 (= L265), G261 (= G267), V262 (≠ I268), T263 (= T269), T306 (= T311)

2abjA Crystal structure of human branched chain amino acid transaminase in a complex with an inhibitor, c16h10n2o4f3scl, and pyridoxal 5' phosphate. (see paper)
41% identity, 89% coverage: 28:353/365 of query aligns to 25:356/366 of 2abjA

query
sites
2abjA

Q

N

N

N

P

L

G

V

F
|
F

G

G

R

T

V

V

L

F

T

T

D

D

H

H

M

M

A

L

T

T

I

V

R

E

Y

W

S

S

E

S

G

E

R

F

G

G

W

W

H

E

D

K

A

P

K

H

I

I

E

K

P

P

R

L

K

Q

A

N

F

L

E

S

L

L

S

H

P

P

S

G

T

S

V

S

V

A

L

L

H

H

Y

Y

A

A

Q

V

E

E

I

L

F
|
F

E

E

G

G

M

L

K

K

A

A

Y

F

R

R

L

G

P

V

D

D

G

N

G

K

A

I

T

R

L

L

F

F

R

Q

P

P

D

N

A

L

N

N

A

M

R

D

R
|
R

F

M

T

Y

N

R

S

S

A

A

N

V

R

R

L

A

A

T

M

L

A

P

P

V

L

F

P

D

E

K

D

E

L

E

F

L

V

L

E

E

S

C

V

I

R

Q

A

Q

L

L

V

V

R

K

T

L

D

D

R

Q

D

E

W

W

I

V

P

P

A

Y

A

S

E

T

G

S

A

A

S

S

L

L

Y
|
Y

L

I

R

R

P

P

F

A

M

F

I

I

A

G

T

T

E

E

A

P

I

S

L

L

G

G

V

V

K

K

P

K

S

P

S

T

D

K

Y

A

L

L

Y

L

C

F

V

V

I

L

A

L

S

S

P

P

V

V

G

G

S

P

Y
|
Y

F

F

K

S

G

S

G

G

A

T

-

F

P

N

A

P

V

V

T

S

L

L

W

W

V

A

S

N

E

P

N

K

Y

Y

T

V

R
|
R

A

A

A

W

P

K

G

G

T

T

G

G

E

D

A

C

K
|
K

C

M

G

G

N

N

Y
|
Y

A

G

A

S

S

S

L

L

A

F

A

A

Q

Q

A

C

E

E

A

D

T

V

R

D

E

N

G

G

C

C

D

Q

Q
|
Q

V

V

V

L

F

W

L

L

D

Y

A

G

V

R

E

D

K

H

R

Q

W

-

I

I

E

T

E
|
E

L

V

G

G

G
x
T

M
|
M

N
|
N

V

L

F

F

-

L

-

Y

F

W

V

I

F

N

E

E

D

D

G

G

-

E

S

E

L

L

Q

A

T

T

P

P

L

L

T

D

G

G

T

I

I

I

L
|
L

P

P

G
|
G

I
x
V

T
|
T

R

R

D

R

S

C

L

I

I

L

T

D

L

L

A

A

R

H

D

Q

L

W

G

G

-

E

L

F

T

K

V

V

R

S

E

E

E

R

P

Y

Y

L

S

T

I

M

D

D

Q

D

W

L

Q

T

A

T

D

A

A

L

E

E

S

G

G

N

R

R

L

V

T

R

E

E

A

M

F

F

A

S

C

S

G
|
G

T
|
T

A
|
A

A
x
C

V

V

T

C

P

P

I

V

G

S

K

D

V

I

K

L

G

Y

R

K

T

G

R

E

N

T

F

I

T

H

I

I

G

P

D

T

G

M

G

E

A

N

G

G

P

P

-

K

V

L

A

A

A

S

R

R

L

I

K

L

A

S

T

K

L

L

L

T

D

D

I

I

Q

Q

N

Y

G

G

R

R

active site: K202 (= K204)
binding n'-(5-chlorobenzofuran-2-carbonyl)-2-(trifluoromethyl)benzenesulfonohydrazide: F29 (= F32), F75 (= F78), Y141 (= Y144), Y173 (= Y176), K202 (= K204), Q224 (= Q226), T240 (≠ G243), M241 (= M244), G312 (= G310), A314 (= A312), C315 (≠ A313)
binding pyridoxal-5'-phosphate: R99 (= R102), R192 (= R194), K202 (= K204), Y207 (= Y209), E237 (= E240), T240 (≠ G243), M241 (= M244), N242 (= N245), L266 (= L265), G268 (= G267), V269 (≠ I268), T270 (= T269), T313 (= T311)

7nxoA Crystal structure of human cytosolic branched-chain aminotransferase (bcat1) in complex with plp and small molecule inhibitor compound 24(5-f) (see paper)
42% identity, 89% coverage: 28:353/365 of query aligns to 23:351/361 of 7nxoA

query
sites
7nxoA

Q

N

N

N

P

L

G

V

F
|
F

G

G

R

T

V

V

L

F

T

T

D

D

H

H

M

M

A

L

T

T

I

V

R

E

Y

W

S

S

E

S

G

E

R

F

G

G

W

W

H

E

D

K

A

P

K

H

I

I

E

K

P

P

R

L

K

Q

A

N

F

L

E

S

L

L

S

H

P

P

S

G

T

S

V

S

V

A

L

L

H

H

Y
|
Y

A

A

Q

V

E

E

I

L

F
|
F

E

E

G

G

M

L

K

K

A

A

Y

F

R

R

L

G

P

V

D

D

G

N

G

K

A

I

T

R

L

L

F

F

R

Q

P

P

D

N

A

L

N

N

A

M

R

D

R
|
R

F

M

T

Y

N

R

S

S

A

A

N

V

R

R

L

A

A

T

M

L

A

P

P

V

L

F

P

D

E

K

D

E

L

E

F

L

V

L

E

E

S

C

V

I

R

Q

A

Q

L

L

V

V

R

K

T

L

D

D

R

Q

D

E

W

W

I

V

P

P

A

Y

A

S

E

T

G

S

A

A

S

S

L

L

Y

Y

L

I

R

R

P

P

F

T

M

F

I

I

A

G

T

T

E

E

A

P

I

S

L

L

G
|
G

V
|
V

K

K

P

K

S

P

S

T

D

K

Y

A

L

L

Y

L

C

F

V

V

I

L

A

L

S

S

P

P

V

V

G

G

S

P

Y
|
Y

F
|
F

K

S

G

F

G

N

A

-

P

-

A

P

V

V

T

S

L

L

W

W

V

A

S

N

E

P

N

K

Y

Y

T

V

R

R

A

A

A

W

P

K

G

G

T

T

G

G

E

D

A

C

K
|
K

C

M

G

G

N

N

Y
|
Y

A

G

A

S

S

S

L

L

A

F

A

A

Q
|
Q

A

C

E

E

A

A

T

V

R

D

E

N

G

G

C

C

D
x
Q

Q
|
Q

V

V

V

L

F

W

L

L

D

Y

A

G

V

-

E

E

K

D

R

H

W

Q

I

I

E

T

E
|
E

L

V

G

G

G
x
T

M
|
M

N
|
N

V

L

F

F

-

L

-

Y

F

W

V

I

F

N

E

E

D

D

G

G

-

E

S

E

L

L

Q

A

T

T

P

P

L

L

T

D

G

G

T

I

I

I

L
|
L

P

P

G
|
G

I
x
V

T
|
T

R

R

D

R

S

C

L

I

I

L

T

D

L

L

A

A

R

H

D

Q

L

W

G

G

-

E

L

F

T

K

V

V

R

S

E

E

E

R

P

Y

Y

L

S

T

I

M

D

D

Q

D

W

L

Q

T

A

T

D

A

A

L

E

E

S

G

G

N

R

R

L

V

T

R

E

E

A

M

F

F

A

G

C

S

G

G

T
|
T

A

A

A

C

V

V

T

C

P

P

I

V

G

S

K

D

V

I

K

L

G

Y

R

K

T

G

R

E

N

T

F

I

T

H

I

I

G

P

D

T

G

M

G

E

A

N

G

G

P

P

-

K

V

L

A

A

A

S

R

R

L

I

K

L

A

S

T

K

L

L

L

T

D

D

I

I

Q

Q

N

Y

G

G

R

R

binding pyridoxal-5'-phosphate: R97 (= R102), K197 (= K204), Y202 (= Y209), E232 (= E240), T235 (≠ G243), M236 (= M244), N237 (= N245), L261 (= L265), G263 (= G267), V264 (≠ I268), T265 (= T269), T308 (= T311)
binding 4-[2,4-bis(oxidanylidene)-6-(phenylsulfonyl)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile: F27 (= F32), Y68 (= Y73), F73 (= F78), G152 (= G157), V153 (= V158), Y171 (= Y176), F172 (= F177), Q209 (= Q216), Q218 (≠ D225), Q219 (= Q226), T235 (≠ G243)

7nxnA Crystal structure of human cytosolic branched-chain aminotransferase (bcat1) in complex with plp and small molecule inhibitor compound 21(5-f) (see paper)
42% identity, 89% coverage: 28:353/365 of query aligns to 24:352/362 of 7nxnA

query
sites
7nxnA

Q

N

N

N

P

L

G

V

F
|
F

G

G

R

T

V

V

L

F

T

T

D

D

H

H

M

M

A

L

T

T

I

V

R

E

Y

W

S

S

E

S

G

E

R

F

G

G

W

W

H

E

D

K

A

P

K

H

I

I

E

K

P

P

R

L

K

Q

A

N

F

L

E

S

L

L

S

H

P

P

S

G

T

S

V

S

V

A

L

L

H

H

Y
|
Y

A

A

Q

V

E

E

I

L

F
|
F

E

E

G

G

M

L

K

K

A

A

Y

F

R

R

L

G

P

V

D

D

G

N

G

K

A

I

T

R

L

L

F

F

R

Q

P

P

D

N

A

L

N

N

A

M

R

D

R
|
R

F

M

T

Y

N

R

S

S

A

A

N

V

R

R

L

A

A

T

M

L

A

P

P

V

L

F

P

D

E

K

D

E

L

E

F

L

V

L

E

E

S

C

V

I

R

Q

A

Q

L

L

V

V

R

K

T

L

D

D

R

Q

D

E

W

W

I

V

P

P

A

Y

A

S

E

T

G

S

A

A

S

S

L

L

Y

Y

L

I

R

R

P

P

F

T

M

F

I

I

A

G

T

T

E

E

A

P

I

S

L

L

G
|
G

V
|
V

K

K

P

K

S

P

S

T

D

K

Y

A

L

L

Y

L

C

F

V

V

I

L

A

L

S

S

P

P

V

V

G

G

S

P

Y
|
Y

F

F

K

S

G

F

G

N

A

-

P

-

A

P

V

V

T

S

L

L

W

W

V

A

S

N

E

P

N

K

Y

Y

T

V

R
|
R

A

A

A

W

P

K

G

G

T

T

G

G

E

D

A

C

K
|
K

C

M

G

G

N

N

Y
|
Y

A

G

A

S

S

S

L

L

A

F

A

A

Q
|
Q

A

C

E

E

A

A

T

V

R

D

E

N

G

G

C

C

D
x
Q

Q
|
Q

V

V

V

L

F

W

L

L

D

Y

A

G

V

-

E

E

K

D

R

H

W

Q

I

I

E

T

E
|
E

L

V

G

G

G
x
T

M
|
M

N
|
N

V

L

F

F

-

L

-

Y

F

W

V

I

F

N

E

E

D

D

G

G

-

E

S

E

L

L

Q

A

T

T

P

P

L

L

T

D

G

G

T

I

I

I

L
|
L

P

P

G
|
G

I
x
V

T
|
T

R

R

D

R

S

C

L

I

I

L

T

D

L

L

A

A

R

H

D

Q

L

W

G

G

-

E

L

F

T

K

V

V

R

S

E

E

E

R

P

Y

Y

L

S

T

I

M

D

D

Q

D

W

L

Q

T

A

T

D

A

A

L

E

E

S

G

G

N

R

R

L

V

T

R

E

E

A

M

F

F

A

G

C

S

G

G

T
|
T

A

A

A

C

V

V

T

C

P

P

I

V

G

S

K

D

V

I

K

L

G

Y

R

K

T

G

R

E

N

T

F

I

T

H

I

I

G

P

D

T

G

M

G

E

A

N

G

G

P

P

-

K

V

L

A

A

A

S

R

R

L

I

K

L

A

S

T

K

L

L

L

T

D

D

I

I

Q

Q

N

Y

G

G

R

R

binding pyridoxal-5'-phosphate: R98 (= R102), R188 (= R194), K198 (= K204), Y203 (= Y209), E233 (= E240), T236 (≠ G243), M237 (= M244), N238 (= N245), L262 (= L265), G264 (= G267), V265 (≠ I268), T266 (= T269), T309 (= T311)
binding 4-[6-[bis(fluoranyl)-phenyl-methyl]-2,4-bis(oxidanylidene)-1~{H}-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile: F28 (= F32), Y69 (= Y73), F74 (= F78), G153 (= G157), V154 (= V158), Y172 (= Y176), Q210 (= Q216), Q219 (≠ D225), Q220 (= Q226), T236 (≠ G243)

7ntrA Crystal structure of human cytosolic branched-chain aminotransferase (bcat1) in complex with plp and substrate mimic 3-phenylpropionate (see paper)
42% identity, 89% coverage: 28:353/365 of query aligns to 24:352/362 of 7ntrA

query
sites
7ntrA

Q

N

N

N

P

L

G

V

F
|
F

G

G

R

T

V

V

L

F

T

T

D

D

H

H

M

M

A

L

T

T

I

V

R

E

Y

W

S

S

E

S

G

E

R

F

G

G

W

W

H

E

D

K

A

P

K

H

I

I

E

K

P

P

R

L

K

Q

A

N

F

L

E

S

L

L

S

H

P

P

S

G

T

S

V

S

V

A

L

L

H

H

Y
|
Y

A

A

Q

V

E

E

I

L

F

F

E

E

G

G

M

L

K

K

A

A

Y

F

R

R

L

G

P

V

D

D

G

N

G

K

A

I

T

R

L

L

F

F

R

Q

P

P

D

N

A

L

N

N

A

M

R

D

R
|
R

F

M

T

Y

N

R

S

S

A

A

N

V

R

R

L

A

A

T

M

L

A

P

P

V

L

F

P

D

E

K

D

E

L

E

F

L

V

L

E

E

S

C

V

I

R

Q

A

Q

L

L

V

V

R

K

T

L

D

D

R

Q

D

E

W

W

I

V

P

P

A

Y

A

S

E

T

G

S

A

A

S

S

L

L

Y

Y

L

I

R

R

P

P

F

T

M

F

I

I

A

G

T

T

E

E

A

P

I

S

L

L

G

G

V
|
V

K

K

P

K

S

P

S

T

D

K

Y

A

L

L

Y

L

C

F

V

V

I

L

A

L

S

S

P

P

V

V

G

G

S

P

Y

Y

F

F

K

S

G

F

G

N

A

-

P

-

A

P

V

V

T

S

L

L

W

W

V

A

S

N

E

P

N

K

Y

Y

T

V

R
|
R

A

A

A

W

P

K

G

G

T

T

G

G

E

D

A

C

K
|
K

C

M

G

G

N

N

Y
|
Y

A

G

A

S

S

S

L

L

A

F

A

A

Q

Q

A

C

E

E

A

A

T

V

R

D

E

N

G

G

C

C

D

Q

Q

Q

V

V

V

L

F

W

L

L

D

Y

A

G

V

-

E

E

K

D

R

H

W

Q

I

I

E

T

E
|
E

L

V

G

G

G
x
T

M
|
M

N

N

V

L

F

F

-

L

-

Y

F

W

V

I

F

N

E

E

D

D

G

G

-

E

S

E

L

L

Q

A

T

T

P

P

L

L

T

D

G

G

T

I

I

I

L
|
L

P

P

G
|
G

I
x
V

T
|
T

R

R

D

R

S

C

L

I

I

L

T

D

L

L

A

A

R

H

D

Q

L

W

G

G

-

E

L

F

T

K

V

V

R

S

E

E

E

R

P

Y

Y

L

S

T

I

M

D

D

Q

D

W

L

Q

T

A

T

D

A

A

L

E

E

S

G

G

N

R

R

L

V

T

R

E

E

A

M

F

F

A

G

C

S

G
|
G

T
|
T

A
|
A

A

C

V

V

T

C

P

P

I

V

G

S

K

D

V

I

K

L

G

Y

R

K

T

G

R

E

N

T

F

I

T

H

I

I

G

P

D

T

G

M

G

E

A

N

G

G

P

P

-

K

V

L

A

A

A

S

R

R

L

I

K

L

A

S

T

K

L

L

L

T

D

D

I

I

Q

Q

N

Y

G

G

R

R

binding hydrocinnamic acid: F28 (= F32), Y69 (= Y73), V154 (= V158), T236 (≠ G243), G308 (= G310), T309 (= T311), A310 (= A312)
binding pyridoxal-5'-phosphate: R98 (= R102), R188 (= R194), K198 (= K204), Y203 (= Y209), E233 (= E240), T236 (≠ G243), M237 (= M244), L262 (= L265), G264 (= G267), V265 (≠ I268), T266 (= T269), G308 (= G310), T309 (= T311)

5i5sA X-ray crystal structure at 2.06a resolution of human mitochondrial branched chain aminotransferase (bcatm) complexed with a benzisoxazole compound and an internal aldimine linked plp cofactor. (see paper)
39% identity, 90% coverage: 32:361/365 of query aligns to 26:358/361 of 5i5sA

query
sites
5i5sA

F
|
F

G

G

R

K

V

T

L

F

T

T

D

D

H

H

M

M

A

L

T

M

I

V

R

E

Y

W

S

N

E

D

G

-

R

K

G

G

W

W

H

G

D

Q

A

P

K

R

I

I

E

Q

P

P

R

F

K

Q

A

N

F

L

E

T

L

L

S

H

P

P

S

A

T

S

V

S

L

L

H

H

Y

Y

A

S

Q

L

E

Q

I

L

F
|
F

E

E

G

G

M

M

K

K

A

A

Y

F

R

K

L

G

P

K

D

D

G

Q

A

V

T

R

L

L

F

F

R

R

P

P

D

W

A

L

N

N

A

M

R

D

R
|
R

F

M

T

L

N

R

S

S

A

A

N

M

R

R

L

L

A

C

M

L

A

P

P

S

L

F

P

D

E

K

D

L

L

E

F

L

V

L

E

E

S

C

V

I

R

R

A

R

L

L

V

I

R

E

T

V

D

D

R

K

D

D

W

W

I

V

P

P

A

D

A

A

E

A

G

G

A

T

S

S

L

L

Y

Y

L

V

R

R

P

P

F

V

M

L

I

I

A

G

T

N

E

E

A

P

I

S

L

L

G

G

V

V

K

S

P

Q

S

P

S

T

D

R

Y

A

L

L

Y

L

C

F

V

V

I

I

A

L

S

C

P

P

V

V

G

G

S

A

Y

Y

F

F

K

P

G

G

A

S

P

V

A

T

-

P

V

V

T

S

L

L

W

L

V

A

S

D

E

P

N

A

Y

F

T

I

R
|
R

A

A

A

W

P

V

G

G

T

V

G

G

E

N

A

Y

K
|
K

C

L

G

G

N

N

Y
|
Y

A

G

A

P

S

T

L

V

A

L

A

V

Q

Q

A

Q

E

E

A

A

T

L

R

K

E

R

G

G

C

C

D

E

Q

Q

V

V

V

L

F

W

L

L

D

Y

A

G

V

P

E

D

K

H

R

Q

W

-

I

L

E

T

E
|
E

L

V

G

G

G
x
T

M
|
M

N
|
N

V

I

F

F

-

V

-

Y

F

W

V

T

F

H

E

E

D

D

G

G

S

V

L

L

Q

E

-

L

-

V

T

T

P

P

L

L

T

N

G

G

T

V

I

I

L
|
L

P

P

G
|
G

I
x
V

T
x
V

R

R

D

Q

S

S

L

L

I

L

T

D

L

M

A

A

R

Q

D

T

L

W

G

G

-

E

L

F

T

R

V

V

R

V

E

E

E

R

P

T

Y

I

S

T

I

M

D

K

Q

Q

W

L

Q

L

A

R

D

A

A

L

E

E

S

E

G

G

R

R

L

V

T

R

E

E

A

V

F

F

A

G

C

S

G
|
G

T
|
T

A
|
A

A

C

V

Q

V

V

T

C

P

P

I

V

G

H

K

R

V

I

K

L

G

Y

R

K

T

D

R

R

N

N

F

L

T

H

I

I

G

P

D

T

G

M

G

E

A

N

G

G

P

P

-

E

V

L

A

I

A

L

R

R

L

F

K

Q

A

K

T

E

L

L

L

K

D

E

I

I

Q

Q

N

Y

G

G

-

I

R

R

A

A

P

-

D

-

R

-

H

H

G

E

W

W

L

M

active site: K198 (= K204)
binding 2-(1,2-benzoxazol-3-yl)ethanoic acid: F26 (= F32), F71 (= F78), K198 (= K204), T236 (≠ G243), T309 (= T311), A310 (= A312)
binding pyridoxal-5'-phosphate: R95 (= R102), R188 (= R194), K198 (= K204), Y203 (= Y209), E233 (= E240), T236 (≠ G243), M237 (= M244), N238 (= N245), L262 (= L265), G264 (= G267), V265 (≠ I268), V266 (≠ T269), G308 (= G310), T309 (= T311)

Query Sequence

>WP_012710017.1 NCBI__GCF_000018545.1:WP_012710017.1
MTSGGRETFLFETHPSPMAASEREALLQNPGFGRVLTDHMATIRYSEGRGWHDAKIEPRK
AFELSPSTVVLHYAQEIFEGMKAYRLPDGGATLFRPDANARRFTNSANRLAMAPLPEDLF
VESVRALVRTDRDWIPAAEGASLYLRPFMIATEAILGVKPSSDYLYCVIASPVGSYFKGG
APAVTLWVSENYTRAAPGGTGEAKCGGNYAASLAAQAEATREGCDQVVFLDAVEKRWIEE
LGGMNVFFVFEDGSLQTPPLTGTILPGITRDSLITLARDLGLTVREEPYSIDQWQADAES
GRLTEAFACGTAAVVTPIGKVKGRTRNFTIGDGGAGPVAARLKATLLDIQNGRAPDRHGW
LDRLF

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