SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_089300747.1 NCBI__GCF_900188115.1:WP_089300747.1 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)
66% identity, 99% coverage: 5:367/367 of query aligns to 6:368/368 of A0R066

query
sites
A0R066

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R101 (= R100) binding pyridoxal 5'-phosphate
Y209 (= Y208) binding pyridoxal 5'-phosphate
K299 (= K298) modified: Isoglutamyl lysine isopeptide (Lys-Gln) (interchain with Q-Cter in protein Pup)
T314 (= T313) binding pyridoxal 5'-phosphate

3dtgA Structural analysis of mycobacterial branched chain aminotransferase- implications for inhibitor design
66% identity, 99% coverage: 5:367/367 of query aligns to 1:363/363 of 3dtgA

query
sites
3dtgA

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active site: K199 (= K203)
binding O-benzylhydroxylamine: F72 (= F76), Y171 (= Y175), Y204 (= Y208)
binding pyridoxal-5'-phosphate: R96 (= R100), R189 (= R193), K199 (= K203), Y204 (= Y208), E235 (= E239), G238 (= G242), L263 (= L267), I266 (≠ V270), T267 (= T271), T309 (= T313)

3dtfA Structural analysis of mycobacterial branched chain aminotransferase- implications for inhibitor design (see paper)
66% identity, 99% coverage: 5:367/367 of query aligns to 1:363/363 of 3dtfA

query
sites
3dtfA

L

L

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N

active site: K199 (= K203)
binding sulfate ion: R96 (= R100), I266 (≠ V270), T267 (= T271), T309 (= T313)

3ht5A Crystal structure of ilve a branched chain amino acid transaminase from mycobacterium tuberculosis (see paper)
64% identity, 91% coverage: 33:366/367 of query aligns to 1:334/335 of 3ht5A

query
sites
3ht5A

H

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A

E

E

Q

N

G

G

C

C

D

D

Q

Q

V

V

W

W

L

L

D

D

A

A

N

V

E

E

H

R

R

R

W

Y

V

I

E

E

E
|
E

M

M

G

G

G
|
G

M
|
M

N
|
N

L

I

F

F

V

V

F

L

G

G

S

S

G

G

E

G

N

S

A

A

H

R

I

L

V

V

T

T

P

P

E

E

L

L

T

S

G

G

T

S

L

L

L
|
L

P

P

G
|
G

V
x
I

T
|
T

R

R

D

D

S

S

L

L

I

L

T

Q

L

L

C

A

R

I

D

D

F

A

G

G

Y

F

P

A

V

V

T

E

E

E

R

R

K

R

I

I

S

D

T

I

E

D

E

E

W

W

E

Q

K

K

A

K

A

A

T

A

S

A

G

G

E

E

L

I

T

T

E

E

V

V

F

F

A

A

C

C

G

G

T
|
T

A

A

V

V

I

I

T

T

P

P

V

V

G

A

R

R

V

V

R

R

H

H

A

G

G

A

G

S

E

E

F

F

D

R

V

I

G

A

G

D

G

G

D

Q

P

P

G

G

E

E

V

V

T

T

M

M

R

A

L

L

R

R

G

D

E

T

L

L

I

T

G

G

I

I

Q

Q

T

R

G

G

T

T

H

F

P

A

D

D

P

T

H

H

G

G

W

W

M

M

H

A

P

R

L

L

active site: K171 (= K203)
binding 4'-deoxy-4'-aminopyridoxal-5'-phosphate: R68 (= R100), K171 (= K203), Y176 (= Y208), E207 (= E239), G210 (= G242), M211 (= M243), N212 (= N244), L235 (= L267), G237 (= G269), I238 (≠ V270), T239 (= T271), T281 (= T313)

5u3fA Structure of mycobacterium tuberculosis ilve, a branched-chain amino acid transaminase, in complex with d-cycloserine derivative (see paper)
63% identity, 90% coverage: 35:366/367 of query aligns to 2:325/326 of 5u3fA

query
sites
5u3fA

T

T

D

D

H

H

M

M

V

V

T

S

V

I

R

D

W

Y

D

A

S

E

G

G

R

R

G

G

W

W

H

H

D

N

A

A

T

R

V

V

E

I

P

P

Y

Y

G

G

P

P

V

I

T

E

L

L

E

D

P

P

A

S

T

A

S

I

V

V

L

L

H

H

Y

Y

G

A

Q

Q

A

E

I

V

F

F

E

E

G
|
G

L

L

K

K

A

A

Y

Y

R

R

Q

W

P

A

D

D

G

G

S

S

V

I

A

V

S

S

F

F

R

R

P

A

Q

D

Q

A

N

N

A

A

R
|
R

F

L

R

R

R

S

S

S

A

A

R

R

L

L

A

A

I

I

P

P

E

E

L

L

D

P

E

D

E

A

V

V

F

F

L

I

R

E

S

S

I

L

E

R

E

Q

L

L

I

I

A

A

V

V

D

D

G

K

R

A

W

W

V

V

P

P

A

G

Q

A

E

G

G

G

E

E

-

E

S

A

L

L

Y
|
Y

L

L

R

R

P

P

F

F

T

I

I

F

A

A

T

T

E

E

A

P

S

G

L

L

G

G

V

V

N

-

R

R

P

P

A

A

N

T

R

Q

Y

Y

L

R

Y

Y

S

L

L

L

I

I

A

A

S

S

P

P

A

A

G

A

S

-

Y

-

F

-

A

-

G

-

V

-

K

-

P

P

V

V

S

S

V

V

W

W

L

V

S

S

T

T

D

E

Y

Y

T

V

R

R

A

A

A

C

P

P

G

G

T

T

G

G

F

A

V

A

K
|
K

C

F

A

G

G

G

N

N

Y
|
Y

A

A

S

S

F

L

V

L

A

A

Q

Q

A

A

Q

E

A

A

V

A

E

E

Q

N

G

G

C

C

D

D

Q

Q

V

V

W

W

L

L

D

D

A

A

N

V

E

E

H

R

R

R

W

Y

V

I

E

E

E
|
E

M

M

G

G

G
|
G

M
|
M

N
|
N

L

I

F

F

V

V

F

L

G

G

S

S

G

G

E

G

N

S

A

A

H

R

I

L

V

V

T

T

P

P

E

E

L

L

T

S

G

G

T

S

L

L

L
|
L

P

P

G
|
G

V
x
I

T
|
T

R

R

D

D

S

S

L

L

I

L

T

Q

L

L

C

A

R

I

D

D

F

A

G

G

Y

F

P

A

V

V

T

E

E

E

R

R

K

R

I

I

S

D

T

I

E

D

E

E

W

W

E

Q

K

K

A

K

A

A

T

A

S

A

G

G

E

E

L

I

T

T

E

E

V

V

F

F

A

A

C

C

G

G

T
|
T

A

A

V

V

I

I

T

T

P

P

V

V

G

A

R

R

V

V

R

R

H

H

A

G

G

A

G

S

E

E

F

F

D

R

V

I

G

A

G

D

G

G

D

Q

P

P

G

G

E

E

V

V

T

T

M

M

R

A

L

L

R

R

G

D

E

T

L

L

I

T

G

G

I

I

Q

Q

T

R

G

G

T

T

H

F

P

A

D

D

P

T

H

H

G

G

W

W

M

M

H

A

P

R

L

L

active site: K162 (= K203)
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 (= G78), R67 (= R100), Y110 (= Y142), K162 (= K203), Y167 (= Y208), E198 (= E239), G201 (= G242), M202 (= M243), N203 (= N244), L226 (= L267), G228 (= G269), I229 (≠ V270), T230 (= T271), T272 (= T313)

7nyaA Crystal structure of human cytosolic branched-chain aminotransferase (bcat1) in complex with plp and small molecule inhibitor bay-069 (compound 36) (see paper)
39% identity, 94% coverage: 10:354/367 of query aligns to 7:353/364 of 7nyaA

query
sites
7nyaA

S

D

L

L

S

I

S

V

N

T

P

P

A

A

T

T

P

I

E

L

R

K

V

E

A

K

E

P

V

D

L

P

A

N

N

N

P

L

G

V

F
|
F

G

G

T

T

H

V

F

F

T

T

D

D

H

H

M

M

V

L

T

T

V

V

R

E

W

W

D

S

S

S

G

E

R

F

G

G

W

W

H

E

D

K

A

P

T

H

V

I

E

K

P

P

Y

L

G

Q

P

N

V

L

T

S

L

L

E

H

P

P

A

G

T

S

S

S

V

A

L

L

H

H

Y
|
Y

G

A

Q

V

A

E

I

L

F
|
F

E

E

G

G

L

L

K

K

A

A

Y

F

R

R

Q

G

P

V

D

D

G

N

S

K

V

I

A

R

S

L

F

F

R

Q

P

P

Q

N

Q

L

N

N

A

M

A

D

R
|
R

F

M

R

Y

R

R

S

S

A

A

R

V

R

R

L

A

A

T

I

L

P

P

E

V

L

F

D

D

E

K

E

E

V

E

F

L

L

L

R

E

S

C

I

I

E

Q

L

L

I

V

A

K

V

L

D

D

G

Q

R

E

W

W

V

V

P

P

A

Y

Q

S

E

T

G

S

E

A

S

S

L

L

Y
|
Y

L

I

R

R

P

P

F

T

T

F

I

I

A

G

T

T

E

E

A

P

S

S

L

L

G
|
G

V
|
V

N

K

R

K

P

P

A

T

N

K

R

A

Y

L

L

L

Y

F

S

V

L

L

I

L

A

-

S

S

P

P

A

V

G

G

S

P

Y
|
Y

F

F

A

S

G

S

G

G

V

T

-

F

K

N

P

P

V

V

S

S

V

L

W

W

L

A

S

N

T

P

D

K

Y

Y

T

V

R
|
R

A

A

A

W

P

K

G

G

T

T

G

G

F

D

V

C

K
|
K

C

M

A

G

G

G

N

N

Y
|
Y

A

G

A

S

S

S

F

L

V

F

A

A

Q
|
Q

A

C

Q

E

A

A

V

V

E

D

Q

N

G

G

C

C

D

Q

Q
|
Q

V

V

V

L

W

W

L

L

D

Y

A

G

N

E

E

D

H

H

R

Q

W

-

V

I

E

T

E
|
E

M

V

G

G

G
x
T

M
|
M

N

N

L

L

F

F

F

L

V

Y

F

W

G

I

S

N

G

E

E

D

-

G

N

E

A

E

H

E

I

L

V

A

T

T

P

P

E

P

L

L

T

D

G

G

T

I

L

I

L
|
L

P

P

G
|
G

V
|
V

T
|
T

R

R

D

R

S

C

L

I

I

L

T

D

L

L

C

A

R

H

D

Q

F

W

G

G

-

E

Y

F

P

K

V

V

T

S

E

E

R

R

K

Y

I

L

S

T

T

M

E

D

W

L

E

T

K

T

A

A

A

L

T

E

S

G

G

N

E

R

L

V

T

R

E

E

V

M

F

F

A

G

C

S

G
|
G

T
|
T

A
|
A

A

C

V

V

I

V

T

C

P

P

V

V

G

S

R

D

V

I

R

L

H

Y

A

K

G

G

G

E

E

T

F

I

D

H

V

I

G

P

G

T

G

M

D

E

P

N

G

G

-

P

E

K

V

L

T

A

M

S

R

R

L

I

R

L

G

S

E

K

L

L

I

T

G

D

I

I

Q

Q

T

Y

G

G

binding pyridoxal-5'-phosphate: R97 (= R100), R190 (= R193), K200 (= K203), Y205 (= Y208), E235 (= E239), T238 (≠ G242), M239 (= M243), L264 (= L267), G266 (= G269), V267 (= V270), T268 (= T271), G310 (= G312), T311 (= T313)
binding 3-[4-chloranyl-3-(2-methylphenoxy)naphthalen-1-yl]-6-(trifluoromethyl)-5~{H}-pyrimidine-2,4-dione: F27 (= F30), Y68 (= Y71), F73 (= F76), Y139 (= Y142), G152 (= G155), V153 (= V156), Y171 (= Y175), Q212 (= Q215), Q222 (= Q225), T238 (≠ G242), A312 (= A314)

7ny9A Crystal structure of human cytosolic branched-chain aminotransferase (bcat1) in complex with plp and small molecule inhibitor compound 38 (see paper)
39% identity, 94% coverage: 10:354/367 of query aligns to 7:353/364 of 7ny9A

query
sites
7ny9A

S

D

L

L

S

I

S

V

N

T

P

P

A

A

T

T

P

I

E

L

R

K

V

E

A

K

E

P

V

D

L

P

A

N

N

N

P

L

G

V

F
|
F

G

G

T

T

H

V

F

F

T

T

D

D

H

H

M

M

V

L

T

T

V

V

R

E

W

W

D

S

S

S

G

E

R

F

G

G

W

W

H

E

D

K

A

P

T

H

V

I

E

K

P

P

Y

L

G

Q

P

N

V

L

T

S

L

L

E

H

P

P

A

G

T

S

S

S

V

A

L

L

H

H

Y

Y

G

A

Q

V

A

E

I

L

F

F

E

E

G

G

L

L

K

K

A

A

Y

F

R

R

Q

G

P

V

D

D

G

N

S

K

V

I

A

R

S

L

F

F

R

Q

P

P

Q

N

Q

L

N

N

A

M

A

D

R
|
R

F

M

R

Y

R

R

S

S

A

A

R

V

R

R

L

A

A

T

I

L

P

P

E

V

L

F

D

D

E

K

E

E

V

E

F

L

L

L

R

E

S

C

I

I

E

Q

L

L

I

V

A

K

V

L

D

D

G

Q

R

E

W

W

V

V

P

P

A

Y

Q

S

E

T

G

S

E

A

S

S

L

L

Y
|
Y

L

I

R

R

P

P

F

T

T

F

I

I

A

G

T

T

E

E

A

P

S

S

L

L

G
|
G

V
|
V

N

K

R

K

P

P

A

T

N

K

R

A

Y

L

L

L

Y

F

S

V

L

L

I

L

A

-

S

S

P

P

A

V

G

G

S

P

Y
|
Y

F

F

A

S

G

S

G

G

V

T

-

F

K

N

P

P

V

V

S

S

V

L

W

W

L

A

S

N

T

P

D

K

Y

Y

T

V

R
|
R

A

A

A

W

P

K

G

G

T

T

G

G

F

D

V

C

K
|
K

C

M

A

G

G

G

N

N

Y
|
Y

A

G

A

S

S

S

F

L

V

F

A

A

Q
|
Q

A

C

Q

E

A

A

V

V

E

D

Q

N

G

G

C

C

D
x
Q

Q
|
Q

V
|
V

V

L

W

W

L

L

D

Y

A

G

N

E

E

D

H

H

R

Q

W

-

V

I

E

T

E
|
E

M

V

G

G

G
x
T

M
|
M

N
|
N

L

L

F

F

F

L

V

Y

F

W

G

I

S

N

G

E

E

D

-

G

N

E

A

E

H

E

I

L

V

A

T

T

P

P

E

P

L

L

T

D

G

G

T

I

L

I

L
|
L

P

P

G
|
G

V
|
V

T
|
T

R

R

D

R

S

C

L

I

I

L

T

D

L

L

C

A

R

H

D

Q

F

W

G

G

-

E

Y

F

P

K

V

V

T

S

E

E

R

R

K

Y

I

L

S

T

T

M

E

D

W

L

E

T

K

T

A

A

A

L

T

E

S

G

G

N

E

R

L

V

T

R

E

E

V

M

F

F

A

G

C

S

G

G

T
|
T

A

A

A

C

V

V

I

V

T

C

P

P

V

V

G

S

R

D

V

I

R

L

H

Y

A

K

G

G

G

E

E

T

F

I

D

H

V

I

G

P

G

T

G

M

D

E

P

N

G

G

-

P

E

K

V

L

T

A

M

S

R

R

L

I

R

L

G

S

E

K

L

L

I

T

G

D

I

I

Q

Q

T

Y

G

G

binding pyridoxal-5'-phosphate: R97 (= R100), R190 (= R193), K200 (= K203), Y205 (= Y208), E235 (= E239), T238 (≠ G242), M239 (= M243), N240 (= N244), L264 (= L267), G266 (= G269), V267 (= V270), T268 (= T271), T311 (= T313)
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 (= F30), Y139 (= Y142), G152 (= G155), V153 (= V156), Y171 (= Y175), Q212 (= Q215), Q221 (≠ D224), Q222 (= Q225), V223 (= V226), T238 (≠ G242)

7ny2A Crystal structure of human cytosolic branched-chain aminotransferase (bcat1) in complex with plp and small molecule inhibitor compound 35 (see paper)
39% identity, 94% coverage: 10:354/367 of query aligns to 7:353/364 of 7ny2A

query
sites
7ny2A

S

D

L

L

S

I

S

V

N

T

P

P

A

A

T

T

P

I

E

L

R

K

V

E

A

K

E

P

V

D

L

P

A

N

N

N

P

L

G

V

F
|
F

G

G

T

T

H

V

F

F

T

T

D

D

H

H

M

M

V

L

T

T

V

V

R

E

W

W

D

S

S

S

G

E

R

F

G

G

W

W

H

E

D

K

A

P

T

H

V

I

E

K

P

P

Y

L

G

Q

P

N

V

L

T

S

L

L

E

H

P

P

A

G

T

S

S

S

V

A

L

L

H

H

Y

Y

G

A

Q

V

A

E

I

L

F

F

E

E

G

G

L

L

K

K

A

A

Y

F

R

R

Q

G

P

V

D

D

G

N

S

K

V

I

A

R

S

L

F

F

R

Q

P

P

Q

N

Q

L

N

N

A

M

A

D

R
|
R

F

M

R

Y

R

R

S

S

A

A

R

V

R

R

L

A

A

T

I

L

P

P

E

V

L

F

D

D

E

K

E

E

V

E

F

L

L

L

R

E

S

C

I

I

E

Q

L

L

I

V

A

K

V

L

D

D

G

Q

R

E

W

W

V

V

P

P

A

Y

Q

S

E

T

G

S

E

A

S

S

L

L

Y
|
Y

L

I

R

R

P

P

F

T

T

F

I

I

A

G

T

T

E

E

A

P

S

S

L

L

G
|
G

V
|
V

N

K

R

K

P

P

A

T

N

K

R

A

Y

L

L

L

Y

F

S

V

L

L

I

L

A

-

S

S

P

P

A

V

G

G

S

P

Y
|
Y

F

F

A

S

G

S

G

G

V

T

-

F

K

N

P

P

V

V

S

S

V

L

W

W

L

A

S

N

T

P

D

K

Y

Y

T

V

R

R

A

A

A

W

P

K

G

G

T

T

G

G

F

D

V

C

K
|
K

C

M

A

G

G

G

N

N

Y
|
Y

A

G

A

S

S

S

F

L

V

F

A

A

Q
|
Q

A

C

Q

E

A

A

V

V

E

D

Q

N

G

G

C

C

D

Q

Q
|
Q

V

V

V

L

W

W

L

L

D

Y

A

G

N

E

E

D

H

H

R

Q

W

-

V

I

E

T

E
|
E

M

V

G

G

G
x
T

M
|
M

N

N

L

L

F

F

F

L

V

Y

F

W

G

I

S

N

G

E

E

D

-

G

N

E

A

E

H

E

I

L

V

A

T

T

P

P

E

P

L

L

T

D

G

G

T

I

L

I

L
|
L

P

P

G
|
G

V
|
V

T
|
T

R

R

D

R

S

C

L

I

I

L

T

D

L

L

C

A

R

H

D

Q

F

W

G

G

-

E

Y

F

P

K

V

V

T

S

E

E

R

R

K

Y

I

L

S

T

T

M

E

D

W

L

E

T

K

T

A

A

A

L

T

E

S

G

G

N

E

R

L

V

T

R

E

E

V

M

F

F

A

G

C

S

G

G

T
|
T

A
|
A

A

C

V

V

I

V

T

C

P

P

V

V

G

S

R

D

V

I

R

L

H

Y

A

K

G

G

G

E

E

T

F

I

D

H

V

I

G

P

G

T

G

M

D

E

P

N

G

G

-

P

E

K

V

L

T

A

M

S

R

R

L

I

R

L

G

S

E

K

L

L

I

T

G

D

I

I

Q

Q

T

Y

G

G

binding pyridoxal-5'-phosphate: R97 (= R100), K200 (= K203), Y205 (= Y208), E235 (= E239), T238 (≠ G242), M239 (= M243), L264 (= L267), G266 (= G269), V267 (= V270), T268 (= T271), T311 (= T313)
binding 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile: F27 (= F30), Y139 (= Y142), G152 (= G155), V153 (= V156), Y171 (= Y175), Q212 (= Q215), Q222 (= Q225), A312 (= A314)

7nwmA Crystal structure of human cytosolic branched-chain aminotransferase (bcat1) in complex with plp and inhibitor compound 12 (see paper)
39% identity, 94% coverage: 10:354/367 of query aligns to 8:354/365 of 7nwmA

query
sites
7nwmA

S

D

L

L

S

I

S

V

N

T

P

P

A

A

T

T

P

I

E

L

R

K

V

E

A

K

E

P

V

D

L

P

A

N

N

N

P

L

G

V

F
|
F

G

G

T

T

H

V

F

F

T

T

D

D

H

H

M

M

V

L

T

T

V

V

R

E

W

W

D

S

S

S

G

E

R

F

G

G

W

W

H

E

D

K

A

P

T

H

V

I

E

K

P

P

Y

L

G

Q

P

N

V

L

T

S

L

L

E

H

P

P

A

G

T

S

S

S

V

A

L

L

H

H

Y
|
Y

G

A

Q

V

A

E

I

L

F
|
F

E

E

G

G

L

L

K

K

A

A

Y

F

R

R

Q

G

P

V

D

D

G

N

S

K

V

I

A

R

S

L

F

F

R

Q

P

P

Q

N

Q

L

N

N

A

M

A

D

R
|
R

F

M

R

Y

R

R

S

S

A

A

R

V

R

R

L

A

A

T

I

L

P

P

E

V

L

F

D

D

E

K

E

E

V

E

F

L

L

L

R

E

S

C

I

I

E

Q

L

L

I

V

A

K

V

L

D

D

G

Q

R

E

W

W

V

V

P

P

A

Y

Q

S

E

T

G

S

E

A

S

S

L

L

Y
|
Y

L

I

R

R

P

P

F

T

T

F

I

I

A

G

T

T

E

E

A

P

S

S

L

L

G
|
G

V
|
V

N

K

R

K

P

P

A

T

N

K

R

A

Y

L

L

L

Y

F

S

V

L

L

I

L

A

-

S

S

P

P

A

V

G

G

S

P

Y
|
Y

F

F

A

S

G

S

G

G

V

T

-

F

K

N

P

P

V

V

S

S

V

L

W

W

L

A

S

N

T

P

D

K

Y

Y

T

V

R
|
R

A

A

A

W

P

K

G

G

T

T

G

G

F

D

V

C

K
|
K

C

M

A

G

G

G

N

N

Y
|
Y

A

G

A

S

S

S

F

L

V

F

A

A

Q
|
Q

A

C

Q

E

A

A

V

V

E

D

Q

N

G

G

C

C

D

Q

Q
|
Q

V

V

V

L

W

W

L

L

D

Y

A

G

N

E

E

D

H

H

R

Q

W

-

V

I

E

T

E
|
E

M

V

G

G

G
x
T

M
|
M

N

N

L

L

F

F

F

L

V

Y

F

W

G

I

S

N

G

E

E

D

-

G

N

E

A

E

H

E

I

L

V

A

T

T

P

P

E

P

L

L

T

D

G

G

T

I

L

I

L
|
L

P

P

G
|
G

V
|
V

T
|
T

R

R

D

R

S

C

L

I

I

L

T

D

L

L

C

A

R

H

D

Q

F

W

G

G

-

E

Y

F

P

K

V

V

T

S

E

E

R

R

K

Y

I

L

S

T

T

M

E

D

W

L

E

T

K

T

A

A

A

L

T

E

S

G

G

N

E

R

L

V

T

R

E

E

V

M

F

F

A

G

C

S

G
|
G

T
|
T

A
|
A

A

C

V

V

I

V

T

C

P

P

V

V

G

S

R

D

V

I

R

L

H

Y

A

K

G

G

G

E

E

T

F

I

D

H

V

I

G

P

G

T

G

M

D

E

P

N

G

G

-

P

E

K

V

L

T

A

M

S

R

R

L

I

R

L

G

S

E

K

L

L

I

T

G

D

I

I

Q

Q

T

Y

G

G

binding pyridoxal-5'-phosphate: R98 (= R100), R191 (= R193), K201 (= K203), Y206 (= Y208), E236 (= E239), T239 (≠ G242), M240 (= M243), L265 (= L267), G267 (= G269), V268 (= V270), T269 (= T271), G311 (= G312), T312 (= T313)
binding 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzenecarbonitrile: F28 (= F30), Y69 (= Y71), F74 (= F76), Y140 (= Y142), G153 (= G155), V154 (= V156), Y172 (= Y175), Q213 (= Q215), Q223 (= Q225), T239 (≠ G242), A313 (= A314)

7nweA Crystal structure of human cytosolic branched-chain aminotransferase (bcat1) in complex with plp and inhibitor compound 10 (see paper)
39% identity, 94% coverage: 10:354/367 of query aligns to 8:354/365 of 7nweA

query
sites
7nweA

S

D

L

L

S

I

S

V

N

T

P

P

A

A

T

T

P

I

E

L

R

K

V

E

A

K

E

P

V

D

L

P

A

N

N

N

P

L

G

V

F
|
F

G

G

T

T

H

V

F

F

T

T

D

D

H

H

M

M

V

L

T

T

V

V

R

E

W

W

D

S

S

S

G

E

R

F

G

G

W

W

H

E

D

K

A

P

T

H

V

I

E

K

P

P

Y

L

G

Q

P

N

V

L

T

S

L

L

E

H

P

P

A

G

T

S

S

S

V

A

L

L

H

H

Y
|
Y

G

A

Q

V

A

E

I

L

F
|
F

E

E

G

G

L

L

K

K

A

A

Y

F

R

R

Q

G

P

V

D

D

G

N

S

K

V

I

A

R

S

L

F

F

R

Q

P

P

Q

N

Q

L

N

N

A

M

A

D

R
|
R

F

M

R

Y

R

R

S

S

A

A

R

V

R

R

L

A

A

T

I

L

P

P

E

V

L

F

D

D

E

K

E

E

V

E

F

L

L

L

R

E

S

C

I

I

E

Q

L

L

I

V

A

K

V

L

D

D

G

Q

R

E

W

W

V

V

P

P

A

Y

Q

S

E

T

G

S

E

A

S

S

L

L

Y
|
Y

L

I

R

R

P

P

F

T

T

F

I

I

A

G

T

T

E

E

A

P

S

S

L

L

G
|
G

V
|
V

N

K

R

K

P

P

A

T

N

K

R

A

Y

L

L

L

Y

F

S

V

L

L

I

L

A

-

S

S

P

P

A

V

G

G

S

P

Y
|
Y

F

F

A

S

G

S

G

G

V

T

-

F

K

N

P

P

V

V

S

S

V

L

W

W

L

A

S

N

T

P

D

K

Y

Y

T

V

R

R

A

A

A

W

P

K

G

G

T

T

G

G

F

D

V

C

K
|
K

C

M

A

G

G

G

N

N

Y
|
Y

A

G

A

S

S

S

F

L

V

F

A

A

Q
|
Q

A

C

Q

E

A

A

V

V

E

D

Q

N

G

G

C

C

D

Q

Q
|
Q

V

V

V

L

W

W

L

L

D

Y

A

G

N

E

E

D

H

H

R

Q

W

-

V

I

E

T

E
|
E

M

V

G

G

G
x
T

M
|
M

N

N

L

L

F

F

F

L

V

Y

F

W

G

I

S

N

G

E

E

D

-

G

N

E

A

E

H

E

I

L

V

A

T

T

P

P

E

P

L

L

T

D

G

G

T

I

L

I

L
|
L

P

P

G
|
G

V
|
V

T
|
T

R

R

D

R

S

C

L

I

I

L

T

D

L

L

C

A

R

H

D

Q

F

W

G

G

-

E

Y

F

P

K

V

V

T

S

E

E

R

R

K

Y

I

L

S

T

T

M

E

D

W

L

E

T

K

T

A

A

A

L

T

E

S

G

G

N

E

R

L

V

T

R

E

E

V

M

F

F

A

G

C

S

G
|
G

T
|
T

A
|
A

A

C

V

V

I

V

T

C

P

P

V

V

G

S

R

D

V

I

R

L

H

Y

A

K

G

G

G

E

E

T

F

I

D

H

V

I

G

P

G

T

G

M

D

E

P

N

G

G

-

P

E

K

V

L

T

A

M

S

R

R

L

I

R

L

G

S

E

K

L

L

I

T

G

D

I

I

Q

Q

T

Y

G

G

binding pyridoxal-5'-phosphate: R98 (= R100), K201 (= K203), Y206 (= Y208), E236 (= E239), T239 (≠ G242), M240 (= M243), L265 (= L267), G267 (= G269), V268 (= V270), T269 (= T271), G311 (= G312), T312 (= T313)
binding 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methyl-2-(2-methylphenoxy)benzenecarbonitrile: F28 (= F30), Y69 (= Y71), F74 (= F76), Y140 (= Y142), G153 (= G155), V154 (= V156), Y172 (= Y175), Q213 (= Q215), Q223 (= Q225), T239 (≠ G242), A313 (= A314)

7nwcA Crystal structure of human cytosolic branched-chain aminotransferase (bcat1) in complex with plp and inhibitor compound 2 (see paper)
39% identity, 94% coverage: 10:354/367 of query aligns to 8:354/365 of 7nwcA

query
sites
7nwcA

S

D

L

L

S

I

S

V

N

T

P

P

A

A

T

T

P

I

E

L

R

K

V

E

A

K

E

P

V

D

L

P

A

N

N

N

P

L

G

V

F
|
F

G

G

T

T

H

V

F

F

T

T

D

D

H

H

M

M

V

L

T

T

V

V

R

E

W

W

D

S

S

S

G

E

R

F

G

G

W

W

H

E

D

K

A

P

T

H

V

I

E

K

P

P

Y

L

G

Q

P

N

V

L

T

S

L

L

E

H

P

P

A

G

T

S

S

S

V

A

L

L

H

H

Y

Y

G

A

Q

V

A

E

I

L

F

F

E

E

G

G

L

L

K

K

A

A

Y

F

R

R

Q

G

P

V

D

D

G

N

S

K

V

I

A

R

S

L

F

F

R

Q

P

P

Q

N

Q

L

N

N

A

M

A

D

R
|
R

F

M

R

Y

R

R

S

S

A

A

R

V

R

R

L

A

A

T

I

L

P

P

E

V

L

F

D

D

E

K

E

E

V

E

F

L

L

L

R

E

S

C

I

I

E

Q

L

L

I

V

A

K

V

L

D

D

G

Q

R

E

W

W

V

V

P

P

A

Y

Q

S

E

T

G

S

E

A

S

S

L

L

Y

Y

L

I

R

R

P

P

F

T

T

F

I

I

A

G

T

T

E

E

A

P

S

S

L

L

G

G

V

V

N

K

R

K

P

P

A

T

N

K

R

A

Y

L

L

L

Y

F

S

V

L

L

I

L

A

-

S

S

P

P

A

V

G

G

S

P

Y
|
Y

F

F

A

S

G

S

G

G

V

T

-

F

K

N

P

P

V

V

S

S

V

L

W

W

L

A

S

N

T

P

D

K

Y

Y

T

V

R
|
R

A

A

A

W

P

K

G

G

T

T

G

G

F

D

V

C

K
|
K

C

M

A

G

G

G

N

N

Y
|
Y

A

G

A

S

S

S

F

L

V

F

A

A

Q

Q

A

C

Q

E

A

A

V

V

E

D

Q

N

G

G

C

C

D

Q

Q
|
Q

V

V

V

L

W

W

L

L

D

Y

A

G

N

E

E

D

H

H

R

Q

W

-

V

I

E

T

E
|
E

M

V

G

G

G
x
T

M
|
M

N
|
N

L

L

F

F

F

L

V

Y

F

W

G

I

S

N

G

E

E

D

-

G

N

E

A

E

H

E

I

L

V

A

T

T

P

P

E

P

L

L

T

D

G

G

T

I

L

I

L
|
L

P

P

G
|
G

V
|
V

T
|
T

R

R

D

R

S

C

L

I

I

L

T

D

L

L

C

A

R

H

D

Q

F

W

G

G

-

E

Y

F

P

K

V

V

T

S

E

E

R

R

K

Y

I

L

S

T

T

M

E

D

W

L

E

T

K

T

A

A

A

L

T

E

S

G

G

N

E

R

L

V

T

R

E

E

V

M

F

F

A

G

C

S

G
|
G

T
|
T

A
|
A

A

C

V

V

I

V

T

C

P

P

V

V

G

S

R

D

V

I

R

L

H

Y

A

K

G

G

G

E

E

T

F

I

D

H

V

I

G

P

G

T

G

M

D

E

P

N

G

G

-

P

E

K

V

L

T

A

M

S

R

R

L

I

R

L

G

S

E

K

L

L

I

T

G

D

I

I

Q

Q

T

Y

G

G

binding pyridoxal-5'-phosphate: R98 (= R100), R191 (= R193), K201 (= K203), Y206 (= Y208), E236 (= E239), T239 (≠ G242), M240 (= M243), N241 (= N244), L265 (= L267), G267 (= G269), V268 (= V270), T269 (= T271), G311 (= G312), T312 (= T313)
binding 3-(5-chloranyl-2,4-dimethoxy-phenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione: F28 (= F30), Y172 (= Y175), Q223 (= Q225), T239 (≠ G242), A313 (= A314)

7nwbA Crystal structure of human cytosolic branched-chain aminotransferase (bcat1) in complex with plp and inhibitor compound 1 (see paper)
39% identity, 94% coverage: 10:354/367 of query aligns to 8:354/365 of 7nwbA

query
sites
7nwbA

S

D

L

L

S

I

S

V

N

T

P

P

A

A

T

T

P

I

E

L

R

K

V

E

A

K

E

P

V

D

L

P

A

N

N

N

P

L

G

V

F
|
F

G

G

T

T

H

V

F

F

T

T

D

D

H

H

M

M

V

L

T

T

V

V

R

E

W

W

D

S

S

S

G

E

R

F

G

G

W

W

H

E

D

K

A

P

T

H

V

I

E

K

P

P

Y

L

G

Q

P

N

V

L

T

S

L

L

E

H

P

P

A

G

T

S

S

S

V

A

L

L

H

H

Y
|
Y

G

A

Q

V

A

E

I

L

F
|
F

E

E

G

G

L

L

K

K

A

A

Y

F

R

R

Q

G

P

V

D

D

G

N

S

K

V

I

A

R

S

L

F

F

R

Q

P

P

Q

N

Q

L

N

N

A

M

A

D

R
|
R

F

M

R

Y

R

R

S

S

A

A

R

V

R

R

L

A

A

T

I

L

P

P

E

V

L

F

D

D

E

K

E

E

V

E

F

L

L

L

R

E

S

C

I

I

E

Q

L

L

I

V

A

K

V

L

D

D

G

Q

R

E

W

W

V

V

P

P

A

Y

Q

S

E

T

G

S

E

A

S

S

L

L

Y
|
Y

L

I

R

R

P

P

F

T

T

F

I

I

A

G

T

T

E

E

A

P

S

S

L

L

G
|
G

V
|
V

N

K

R

K

P

P

A

T

N

K

R

A

Y

L

L

L

Y

F

S

V

L

L

I

L

A

-

S

S

P

P

A

V

G

G

S

P

Y
|
Y

F

F

A

S

G

S

G

G

V

T

-

F

K

N

P

P

V

V

S

S

V

L

W

W

L

A

S

N

T

P

D

K

Y

Y

T

V

R
|
R

A

A

A

W

P

K

G

G

T

T

G

G

F

D

V

C

K
|
K

C

M

A

G

G

G

N

N

Y
|
Y

A

G

A

S

S

S

F

L

V

F

A

A

Q
|
Q

A

C

Q

E

A

A

V

V

E

D

Q

N

G

G

C

C

D

Q

Q
|
Q

V

V

V

L

W

W

L

L

D

Y

A

G

N

E

E

D

H

H

R

Q

W

-

V

I

E

T

E
|
E

M

V

G

G

G
x
T

M
|
M

N

N

L

L

F

F

F

L

V

Y

F

W

G

I

S

N

G

E

E

D

-

G

N

E

A

E

H

E

I

L

V

A

T

T

P

P

E

P

L

L

T

D

G

G

T

I

L

I

L
|
L

P

P

G
|
G

V
|
V

T
|
T

R

R

D

R

S

C

L

I

I

L

T

D

L

L

C

A

R

H

D

Q

F

W

G

G

-

E

Y

F

P

K

V

V

T

S

E

E

R

R

K

Y

I

L

S

T

T

M

E

D

W

L

E

T

K

T

A

A

A

L

T

E

S

G

G

N

E

R

L

V

T

R

E

E

V

M

F

F

A

G

C

S

G
|
G

T
|
T

A
|
A

A

C

V

V

I

V

T

C

P

P

V

V

G

S

R

D

V

I

R

L

H

Y

A

K

G

G

G

E

E

T

F

I

D

H

V

I

G

P

G

T

G

M

D

E

P

N

G

G

-

P

E

K

V

L

T

A

M

S

R

R

L

I

R

L

G

S

E

K

L

L

I

T

G

D

I

I

Q

Q

T

Y

G

G

binding pyridoxal-5'-phosphate: R98 (= R100), R191 (= R193), K201 (= K203), Y206 (= Y208), E236 (= E239), T239 (≠ G242), M240 (= M243), L265 (= L267), G267 (= G269), V268 (= V270), T269 (= T271), G311 (= G312), T312 (= T313)
binding 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile: F28 (= F30), Y69 (= Y71), F74 (= F76), Y140 (= Y142), G153 (= G155), V154 (= V156), Y172 (= Y175), Q213 (= Q215), Q223 (= Q225), A313 (= A314)

7nwaA Crystal structure of human cytosolic branched-chain aminotransferase (bcat1) in complex with plp and compound a (see paper)
39% identity, 94% coverage: 10:354/367 of query aligns to 8:354/365 of 7nwaA

query
sites
7nwaA

S

D

L

L

S

I

S

V

N

T

P

P

A

A

T

T

P

I

E

L

R

K

V

E

A

K

E

P

V

D

L

P

A

N

N

N

P

L

G

V

F

F

G

G

T

T

H

V

F

F

T

T

D

D

H

H

M

M

V

L

T

T

V

V

R

E

W

W

D

S

S

S

G

E

R

F

G

G

W

W

H

E

D

K

A

P

T

H

V

I

E

K

P

P

Y

L

G

Q

P

N

V

L

T

S

L

L

E

H

P

P

A

G

T

S

S

S

V

A

L

L

H

H

Y

Y

G

A

Q

V

A

E

I

L

F

F

E

E

G

G

L

L

K

K

A

A

Y

F

R

R

Q

G

P

V

D

D

G

N

S

K

V

I

A

R

S

L

F

F

R

Q

P

P

Q

N

Q

L

N

N

A

M

A

D

R
|
R

F

M

R

Y

R

R

S

S

A

A

R

V

R

R

L

A

A

T

I

L

P

P

E

V

L

F

D

D

E

K

E

E

V

E

F

L

L

L

R

E

S

C

I

I