SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing 353418 FitnessBrowser__Btheta:353418 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)

3uyyB Crystal structures of branched-chain aminotransferase from deinococcus radiodurans complexes with alpha-ketoisocaproate and l-glutamate suggest its radio-resistance for catalysis (see paper)
47% identity, 99% coverage: 3:338/339 of query aligns to 2:337/337 of 3uyyB

query
sites
3uyyB

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active site: K181 (= K183)
binding pyridoxal-5'-phosphate: R79 (= R80), R171 (= R173), K181 (= K183), Y186 (= Y188), E217 (= E219), G219 (= G221), A220 (= A222), A221 (= A223), S244 (= S244), I245 (= I245), T246 (= T246), G282 (= G281), T283 (= T282)

3uzoA Crystal structures of branched-chain aminotransferase from deinococcus radiodurans complexes with alpha-ketoisocaproate and l-glutamate suggest its radio-resistance for catalysis (see paper)
48% identity, 99% coverage: 4:338/339 of query aligns to 1:335/335 of 3uzoA

query
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3uzoA

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active site: K179 (= K183)
binding glutamic acid: Y48 (= Y51), F53 (= F56), R122 (= R125), V134 (= V137), Y152 (= Y155), T281 (= T282), A282 (= A283)
binding pyridoxal-5'-phosphate: R77 (= R80), K179 (= K183), Y184 (= Y188), E215 (= E219), G217 (= G221), A218 (= A222), A219 (= A223), N220 (= N224), L240 (= L242), S242 (= S244), I243 (= I245), T244 (= T246), G280 (= G281), T281 (= T282)

3uzbA Crystal structures of branched-chain aminotransferase from deinococcus radiodurans complexes with alpha-ketoisocaproate and l-glutamate suggest its radio-resistance for catalysis (see paper)
48% identity, 99% coverage: 4:338/339 of query aligns to 1:335/335 of 3uzbA

query
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3uzbA

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active site: K179 (= K183)
binding 2-oxo-4-methylpentanoic acid: Y120 (= Y123), K179 (= K183), T281 (= T282), A282 (= A283)
binding pyridoxal-5'-phosphate: R77 (= R80), K179 (= K183), Y184 (= Y188), E215 (= E219), G217 (= G221), A218 (= A222), A219 (= A223), N220 (= N224), S242 (= S244), I243 (= I245), T244 (= T246), G280 (= G281), T281 (= T282)

6jifB Crystal structures of branched-chain aminotransferase from pseudomonas sp. Uw4 (see paper)
47% identity, 99% coverage: 4:338/339 of query aligns to 1:334/334 of 6jifB

query
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6jifB

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E

C

V

G

G

A
x
S

A
|
A

N
|
N

F

F

G

G

I

I

-

T

K

H

D

D

N

N

T

K

Y

F

I

V

T

T

P

P

K

N

S

S

S

P

S

S

I

V

L
|
L

P

P

S
x
G

I
|
I

T
|
T

N

R

K

L

S

S

L

L

M

I

Q

E

L

L

A

A

E

K

D

T

-

R

M

L

G

G

I

M

K

E

V

V

E

V

R

E

R

G

P

D

I

V

P

F

E

I

E

D

E

K

L

L

E

S

T

D

F

F

E

K

E

E

A

A

G

G

A

A

C

C

G
|
G

T
|
T

A

A

V

V

I

I

S

T

P

P

I

I

Q

G

R

G

I

I

D

D

D

-

L

-

E

Y

N

N

G

D

K

H

S

L

Y

H

V

V

I

F

S

H

K

S

D

E

G

T

K

E

P

V

G

G

P

P

I

V

C

T

T

Q

K

K

L

L

Y

Y

N

K

K

E

L

L

R

T

G

G

I

V

Q

Q

Y

T

G

G

D

D

E

I

P

E

D

A

T

P

H

A

G

G

W

W

V

I

T

V

I

K

V

V

binding pyridoxal-5'-phosphate: R77 (= R80), R169 (= R173), K179 (= K183), Y184 (= Y188), E215 (= E219), S218 (≠ A222), A219 (= A223), N220 (= N224), L239 (= L242), G241 (≠ S244), I242 (= I245), T243 (= T246), G279 (= G281), T280 (= T282)

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)
41% identity, 99% coverage: 1:335/339 of query aligns to 21:364/368 of A0R066

query
sites
A0R066

M

V

K

R

E

E

I

S

D

I

W

L

A

A

N

N

L

P

S

G

F

F

G

G

Y

K

M

Y

K

Y

T

T

D

D

Y

H

N

M

V

V

R

S

I

I

N

D

F

Y

R

T

-

V

N

D

G

E

A

G

W

W

G

H

E

N

L

A

E

Q

V

V

S

I

S

P

D

Y

E

G

H

P

L

I

N

Q

L

L

H

D

M

P

A

S

A

A

T

I

C

V

L

L

H

H

Y

Y

G

G

Q

Q

E

E

A

I

F

F

E

E

G

G

L

L

K

K

A

A

F

Y

R

R

G

W

K

A

D

D

G

G

K

S

V

I

R

V

I

S

F

F

R

R

L

P

E

E

E

A

N

N

A

A

R
|
R

L

L

Q

Q

S

S

T

S

C

A

Q

R

G

R

I

L

L

A

M

I

A

P

E

E

L

L

P

P

T

E

E

E

R

V

F

F

K

I

E

E

A

S

I

L

L

R

K

Q

V

L

V

I

K

A

L

V

N

D

E

E

R

K

F

W

I

V

P

P

Y

A

E

G

T

G

G

E

A

E

S

S

L

L

Y

Y

I

L

R

R

P

P

L

F

L

V

I

I

G

A

T

T

S

E

A

P

Q

G

V

L

G

G

V

V

H

R

P

P

A

S

E

N

E

E

Y

Y

M

R

F

Y

V

L

F

I

V

A

T

S

P

P

V

A

G

G

P

A

Y

Y

F

F

K

K

G

G

F

I

S

K

T

P

N

V

P

S

Y

V

V

W

I

L

I

S

R

H

E

E

F

Y

D

V

R

R

A

A

A

S

P

P

H

G

G

G

T

T

G

G

I

A

Y

A

K

K

V

F

G

G

N

N

Y
|
Y

A

A

S

S

L

L

R

L

A

A

N

Q

K

A

K

Q

A

A

H

A

D

E

L

M

G

G

Y

C

S

D

C

Q

E

V

F

V

Y

W

L

L

D

D

A

A

K

I

E

E

K

R

Y

Y

I

V

D

E

E

E

C

M

G

G

A

G

A

M

N

N

F

L

F

F

G

F

I

V

-

F

-

G

-

S

-

G

K

G

D

S

N

A

T

R

Y

L

I

V

T

T

P

P

K

E

-

L

S

S

S

G

S

S

I

L

L

L

P

P

S

G

I

I

T

T

N

R

K

D

S

S

L

L

M

L

Q

Q

L

L

A

A

E

T

D

D

M

A

G

G

I

F

K

A

V

V

E

E

R

E

R

R

P

K

I

I

P

D

E

V

E

D

E

E

L

W

E

Q

T
x
K

F

K

E

A

E

G

A

A

G

G

-

E

-

I

-

T

-

E

-

V

-

F

A

A

C

C

G

G

T
|
T

A

A

V

V

I

I

S

T

P

P

I

V

Q

S

R

H

I

V

D

K

D

H

L

H

E

D

N

G

G

-

K

-

S

E

Y

F

V

T

I

I

S

A

K

-

D

D

G

G

K

Q

P

P

G

G

P

E

I

I

C

T

T

M

K

A

L

L

Y

R

N

D

K

T

L

L

R

T

G

G

I

I

Q

Q

Y

R

G

G

D

T

E

F

P

A

D

D

T

T

H

H

G

G

W

W

V

M

R101 (= R80) binding
Y209 (= Y188) binding
K299 (≠ T273) modified: Isoglutamyl lysine isopeptide (Lys-Gln) (interchain with Q-Cter in protein Pup)
T314 (= T282) binding

3dtgA Structural analysis of mycobacterial branched chain aminotransferase- implications for inhibitor design
41% identity, 99% coverage: 1:335/339 of query aligns to 16:359/363 of 3dtgA

query
sites
3dtgA

M

V

K

R

E

E

I

S

D

I

W

L

A

A

N

N

L

P

S

G

F

F

G

G

Y

K

M

Y

K

Y

T

T

D

D

Y

H

N

M

V

V

R

S

I

I

N

D

F

Y

R

T

-

V

N

D

G

E

A

G

W

W

G

H

E

N

L

A

E

Q

V

V

S

I

S

P

D

Y

E

G

H

P

L

I

N

Q

L

L

H

D

M

P

A

S

A

A

T

I

C

V

L

L

H

H

Y

Y

G

G

Q

Q

E

E

A

I

F
|
F

E

E

G

G

L

L

K

K

A

A

F

Y

R

R

G

W

K

A

D

D

G

G

K

S

V

I

R

V

I

S

F

F

R

R

L

P

E

E

E

A

N

N

A

A

R
|
R

L

L

Q

Q

S

S

T

S

C

A

Q

R

G

R

I

L

L

A

M

I

A

P

E

E

L

L

P

P

T

E

E

E

R

V

F

F

K

I

E

E

A

S

I

L

L

R

K

Q

V

L

V

I

K

A

L

V

N

D

E

E

R

K

F

W

I

V

P

P

Y

A

E

G

T

G

G

E

A

E

S

S

L

L

Y

Y

I

L

R

R

P

P

L

F

L

V

I

I

G

A

T

T

S

E

A

P

Q

G

V

L

G

G

V

V

H

R

P

P

A

S

E

N

E

E

Y

Y

M

R

F

Y

V

L

F

I

V

A

T

S

P

P

V

A

G

G

P

A

Y
|
Y

F

F

K

K

G

G

F

I

S

K

T

P

N

V

P

S

Y

V

V

W

I

L

I

S

R

H

E

E

F

Y

D

V

R
|
R

A

A

A

S

P

P

H

G

G

G

T

T

G

G

I

A

Y

A

K
|
K

V

F

G

G

N

N

Y
|
Y

A

A

S

S

L

L

R

L

A

A

N

Q

K

A

K

Q

A

A

H

A

D

E

L

M

G

G

Y

C

S

D

C

Q

E

V

F

V

Y

W

L

L

D

D

A

A

K

I

E

E

K

R

Y

Y

I

V

D

E

E
|
E

C

M

G

G

A
x
G

A

M

N

N

F

L

F

F

G

F

I

V

-

F

-

G

-

S

-

G

K

G

D

S

N

A

T

R

Y

L

I

V

T

T

P

P

K

E

-

L

S

S

S

G

S

S

I

L

L
|
L

P

P

S

G

I
|
I

T
|
T

N

R

K

D

S

S

L

L

M

L

Q

Q

L

L

A

A

E

T

D

D

M

A

G

G

I

F

K

A

V

V

E

E

R

E

R

R

P

K

I

I

P

D

E

V

E

D

E

E

L

W

E

Q

T

K

F

K

E

A

E

G

A

A

G

G

-

E

-

I

-

T

-

E

-

V

-

F

A

A

C

C

G

G

T
|
T

A

A

V

V

I

I

S

T

P

P

I

V

Q

S

R

H

I

V

D

K

D

-

L

-

E

H

N

H

G

D

K

G

S

E

Y

F

V

T

I

I

S

A

K

-

D

D

G

G

K

Q

P

P

G

G

P

E

I

I

C

T

T

M

K

A

L

L

Y

R

N

D

K

T

L

L

R

T

G

G

I

I

Q

Q

Y

R

G

G

D

T

E

F

P

A

D

D

T

T

H

H

G

G

W

W

V

M

active site: K199 (= K183)
binding O-benzylhydroxylamine: F72 (= F56), Y171 (= Y155), Y204 (= Y188)
binding pyridoxal-5'-phosphate: R96 (= R80), R189 (= R173), K199 (= K183), Y204 (= Y188), E235 (= E219), G238 (≠ A222), L263 (= L242), I266 (= I245), T267 (= T246), T309 (= T282)

3dtfA Structural analysis of mycobacterial branched chain aminotransferase- implications for inhibitor design (see paper)
41% identity, 99% coverage: 1:335/339 of query aligns to 16:359/363 of 3dtfA

query
sites
3dtfA

M

V

K

R

E

E

I

S

D

I

W

L

A

A

N

N

L

P

S

G

F

F

G

G

Y

K

M

Y

K

Y

T

T

D

D

Y

H

N

M

V

V

R

S

I

I

N

D

F

Y

R

T

-

V

N

D

G

E

A

G

W

W

G

H

E

N

L

A

E

Q

V

V

S

I

S

P

D

Y

E

G

H

P

L

I

N

Q

L

L

H

D

M

P

A

S

A

A

T

I

C

V

L

L

H

H

Y

Y

G

G

Q

Q

E

E

A

I

F

F

E

E

G

G

L

L

K

K

A

A

F

Y

R

R

G

W

K

A

D

D

G

G

K

S

V

I

R

V

I

S

F

F

R

R

L

P

E

E

E

A

N

N

A

A

R
|
R

L

L

Q

Q

S

S

T

S

C

A

Q

R

G

R

I

L

L

A

M

I

A

P

E

E

L

L

P

P

T

E

E

E

R

V

F

F

K

I

E

E

A

S

I

L

L

R

K

Q

V

L

V

I

K

A

L

V

N

D

E

E

R

K

F

W

I

V

P

P

Y

A

E

G

T

G

G

E

A

E

S

S

L

L

Y

Y

I

L

R

R

P

P

L

F

L

V

I

I

G

A

T

T

S

E

A

P

Q

G

V

L

G

G

V

V

H

R

P

P

A

S

E

N

E

E

Y

Y

M

R

F

Y

V

L

F

I

V

A

T

S

P

P

V

A

G

G

P

A

Y

Y

F

F

K

K

G

G

F

I

S

K

T

P

N

V

P

S

Y

V

V

W

I

L

I

S

R

H

E

E

F

Y

D

V

R

R

A

A

A

S

P

P

H

G

G

G

T

T

G

G

I

A

Y

A

K
|
K

V

F

G

G

N

N

Y

Y

A

A

S

S

L

L

R

L

A

A

N

Q

K

A

K

Q

A

A

H

A

D

E

L

M

G

G

Y

C

S

D

C

Q

E

V

F

V

Y

W

L

L

D

D

A

A

K

I

E

E

K

R

Y

Y

I

V

D

E

E

E

C

M

G

G

A

G

A

M

N

N

F

L

F

F

G

F

I

V

-

F

-

G

-

S

-

G

K

G

D

S

N

A

T

R

Y

L

I

V

T

T

P

P

K

E

-

L

S

S

S

G

S

S

I

L

L

L

P

P

S

G

I
|
I

T
|
T

N

R

K

D

S

S

L

L

M

L

Q

Q

L

L

A

A

E

T

D

D

M

A

G

G

I

F

K

A

V

V

E

E

R

E

R

R

P

K

I

I

P

D

E

V

E

D

E

E

L

W

E

Q

T

K

F

K

E

A

E

G

A

A

G

G

-

E

-

I

-

T

-

E

-

V

-

F

A

A

C

C

G

G

T
|
T

A

A

V

V

I

I

S

T

P

P

I

V

Q

S

R

H

I

V

D

K

D

-

L

-

E

H

N

H

G

D

K

G

S

E

Y

F

V

T

I

I

S

A

K

-

D

D

G

G

K

Q

P

P

G

G

P

E

I

I

C

T

T

M

K

A

L

L

Y

R

N

D

K

T

L

L

R

T

G

G

I

I

Q

Q

Y

R

G

G

D

T

E

F

P

A

D

D

T

T

H

H

G

G

W

W

V

M

active site: K199 (= K183)
binding sulfate ion: R96 (= R80), I266 (= I245), T267 (= T246), T309 (= T282)

3ht5A Crystal structure of ilve a branched chain amino acid transaminase from mycobacterium tuberculosis (see paper)
40% identity, 95% coverage: 16:336/339 of query aligns to 3:332/335 of 3ht5A

query
sites
3ht5A

T

T

D

D

Y

H

N

M

V

V

R

S

I

I

N

D

F

Y

R

A

N

E

G

G

-

R

A

G

W

W

G

H

E

N

L

A

E

R

V

V

S

I

S

P

D

Y

E

G

H

P

L

I

N

E

L

L

H

D

M

P

A

S

A

A

T

I

C

V

L

L

H

H

Y

Y

G

A

Q

Q

E

E

A

V

F

F

E

E

G

G

L

L

K

K

A

A

F

Y

R

R

G

W

K

A

D

D

G

G

K

S

V

I

R

V

I

S

F

F

R

R

L

A

E

D

E

A

N

N

A

A

R
|
R

L

L

Q

R

S

S

T

S

C

A

Q

R

G

R

I

L

L

A

M

I

A

P

E

E

L

L

P

P

T

D

E

A

R

V

F

F

K

I

E

E

A

S

I

L

L

R

K

Q

V

L

V

I

K

A

L

V

N

D

E

K

R

A

F

W

I

V

P

P

P

G

Y

A

E

G

T

G

G

E

A

E

S

A

L

L

Y

Y

I

L

R

R

P

P

L

F

L

I

I

F

G

A

T

T

S

E

A

P

Q

G

V

L

G

G

V

V

H

R

P

P

A

A

E

T

E

Q

Y

Y

M

R

F

Y

V

L

F

I

V

A

T

S

P

P

V

A

G

G

P

A

Y

Y

F

F

K

K

G

G

F

I

S

A

T

P

N

V

P

S

Y

V

V

W

I

V

I

S

R

T

E

E

F

Y

D

V

R

R

A

A

A

C

P

P

H

G

G

G

T

T

G

G

I

A

Y

A

K
|
K

V

F

G

G

N

N

Y
|
Y

A

A

S

S

L

L

R

L

A

A

N

Q

K

A

K

E

A

A

H

A

D

E

L

N

G

G

Y

C

S

D

C

Q

E

V

F

V

Y

W

L

L

D

D

A

A

K

V

E

E

K

R

Y

Y

I

I

D

E

E
|
E

C

M

G

G

A
x
G

A
x
M

N
|
N

F

I

F

F

G

F

I

V

K

L

D

G

N

S

-

G

-

S

-

A

T

R

Y

L

I

V

T

T

P

P

K

E

-

L

S

S

S

G

S

S

I

L

L
|
L

P

P

S
x
G

I
|
I

T
|
T

N

R

K

D

S

S

L

L

M

L

Q

Q

L

L

A

A

E

I

D

D

M

A

G

G

I

F

K

A

V

V

E

E

R

E

R

R

P

R

I

I

P

D

E

I

E

D

E

E

L

W

E

Q

T

K

F

K

E

A

A

A

G

G

-

E

-

I

-

T

-

E

-

V

-

F

A

A

C

C

G

G

T
|
T

A

A

V

V

I

I

S

T

P

P

I

V

Q

A

R

R

I

V

D

-

L

-

E

R

N

H

G

G

K

A

S

S

Y

E

V

F

I

R

S

I

K

A

D

D

G

G

K

Q

P

P

G

G

P

E

I

V

C

T

T

M

K

A

L

L

Y

R

N

D

K

T

L

L

R

T

G

G

I

I

Q

Q

Y

R

G

G

D

T

E

F

P

A

D

D

T

T

H

H

G

G

W

W

V

M

T

A

active site: K171 (= K183)
binding 4'-deoxy-4'-aminopyridoxal-5'-phosphate: R68 (= R80), K171 (= K183), Y176 (= Y188), E207 (= E219), G210 (≠ A222), M211 (≠ A223), N212 (= N224), L235 (= L242), G237 (≠ S244), I238 (= I245), T239 (= T246), T281 (= T282)

5u3fA Structure of mycobacterium tuberculosis ilve, a branched-chain amino acid transaminase, in complex with d-cycloserine derivative (see paper)
38% identity, 95% coverage: 16:336/339 of query aligns to 2:323/326 of 5u3fA

query
sites
5u3fA

T

T

D

D

Y

H

N

M

V

V

R

S

I

I

N

D

F

Y

R

A

N

E

G

G

-

R

A

G

W

W

G

H

E

N

L

A

E

R

V

V

S

I

S

P

D

Y

E

G

H

P

L

I

N

E

L

L

H

D

M

P

A

S

A

A

T

I

C

V

L

L

H

H

Y

Y

G

A

Q

Q

E

E

A

V

F

F

E

E

G
|
G

L

L

K

K

A

A

F

Y

R

R

G

W

K

A

D

D

G

G

K

S

V

I

R

V

I

S

F

F

R

R

L

A

E

D

E

A

N

N

A

A

R
|
R

L

L

Q

R

S

S

T

S

C

A

Q

R

G

R

I

L

L

A

M

I

A

P

E

E

L

L

P

P

T

D

E

A

R

V

F

F

K

I

E

E

A

S

I

L

L

R

K

Q

V

L

V

I

K

A

L

V

N

D

E

K

R

A

F

W

I

V

P

P

P

G

Y

A

E

G

T

G

G

E

A

E

S

A

L

L

Y
|
Y

I

L

R

R

P

P

L

F

L

I

I

F

G

A

T

T

S

E

A

P

Q

G

V

L

G

G

V

V

H

R

P

P

A

A

E

T

E

Q

Y

Y

M

R

F

Y

V

L

F

I

V

A

T

S

P

P

V

A

G

A

P

P

Y

V

F

-

K

-

G

-

F

-

S

-

T

-

N

-

P

S

Y

V

V

W

I

V

I

S

R

T

E

E

F

Y

D

V

R

R

A

A

A

C

P

P

H

G

G

G

T

T

G

G

I

A

Y

A

K
|
K

V

F

G

G

N

N

Y
|
Y

A

A

S

S

L

L

R

L

A

A

N

Q

K

A

K

E

A

A

H

A

D

E

L

N

G

G

Y

C

S

D

C

Q

E

V

F

V

Y

W

L

L

D

D

A

A

K

V

E

E

K

R

Y

Y

I

I

D

E

E
|
E

C

M

G

G

A
x
G

A
x
M

N
|
N

F

I

F

F

G

F

I

V

K

L

D

G

N

S

-

G

-

S

-

A

T

R

Y

L

I

V

T

T

P

P

K

E

-

L

S

S

S

G

S

S

I

L

L
|
L

P

P

S
x
G

I
|
I

T
|
T

N

R

K

D

S

S

L

L

M

L

Q

Q

L

L

A

A

E

I

D

D

M

A

G

G

I

F

K

A

V

V

E

E

R

E

R

R

P

R

I

I

P

D

E

I

E

D

E

E

L

W

E

Q

T

K

F

K

E

A

A

A

G

G

-

E

-

I

-

T

-

E

-

V

-

F

A

A

C

C

G

G

T
|
T

A

A

V

V

I

I

S

T

P

P

I

V

Q

A

R

R

I

V

D

-

L

-

E

R

N

H

G

G

K

A

S

S

Y

E

V

F

I

R

S

I

K

A

D

D

G

G

K

Q

P

P

G

G

P

E

I

V

C

T

T

M

K

A

L

L

Y

R

N

D

K

T

L

L

R

T

G

G

I

I

Q

Q

Y

R

G

G

D

T

E

F

P

A

D

D

T

T

H

H

G

G

W

W

V

M

T

A

active site: K162 (= K183)
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 (= G58), R67 (= R80), Y110 (= Y123), K162 (= K183), Y167 (= Y188), E198 (= E219), G201 (≠ A222), M202 (≠ A223), N203 (= N224), L226 (= L242), G228 (≠ S244), I229 (= I245), T230 (= T246), T272 (= T282)

7nwmA Crystal structure of human cytosolic branched-chain aminotransferase (bcat1) in complex with plp and inhibitor compound 12 (see paper)
33% identity, 95% coverage: 8:328/339 of query aligns to 25:356/365 of 7nwmA

query
sites
7nwmA

N

N

L

L

S

V

F
|
F

G

G

Y

T

M

V

K

F

T

T

D

D

Y

H

N

M

V

L

R

T

I

V

N

E

F

W

R

S

N

S

G

E

-

F

A

G

W

W

G

E

E

K

L

P

E

H

V

I

S

K

S

P

D

L

E

Q

H

N

L

L

N

S

L

L

H

H

M

P

A

G

A

S

T

S

C

A

L

L

H

H

Y
|
Y

G

A

Q

V

E

E

A

L

F
|
F

E

E

G

G

L

L

K

K

A

A

F

F

R

R

G

G

K

V

D

D

G

N

K

K

V

I

R

R

I

L

F

F

R

Q

L

P

E

N

E

L

N

N

A

M

A

D

R
|
R

L

M

Q

Y

S

R

T

S

C

A

Q

V

G

R

I

A

L

T

M

L

A

P

E

V

L

F

P

D

T

K

E

E

R

E

F

L

K

L

E

E

A

C

I

I

L

Q

K

Q

V

L

V

V

K

K

L

L

N

D

E

Q

R

E

F

W

I

V

P

-

P

P

Y

Y

E

S

T

T

G

S

A

A

S

S

L

L

Y
|
Y

I

I

R

R

P

P

L

T

L

F

I

I

G

G

T

T

S

E

A

P

Q

S

V

L

G
|
G

V
|
V

H

K

P

K

A

P

E

T

E

K

Y

A

M

L

F

L

V

F

V

V

F

L

V

L

T

S

P

P

V

V

G

G

P

P

Y
|
Y

F

F

K

S

G

S

G

G

F

-

S

T

T

F

N

N

P

P

Y

V

V

S

I

L

I

W

R

A

-

N

-

P

E

K

F

Y

D

V

R
|
R

A

A

A

W

P

K

H

G

G

G

T

T

G

G

I

D

Y

C

K
|
K

V

M

G

G

N

N

Y
|
Y

A

G

A

S

S

S

L

L

R

F

A

A

N
x
Q

K

C

K

E

A

A

H

V

D

D

L

N

G

G

Y

C

S

Q

C
x
Q

E

V

F

L

Y

W

L

L

D

Y

A

G

K

E

E

D

K

H

K

Q

Y

-

I

I

D

T

E
|
E

C

V

G

G

A
x
T

A
x
M

N

N

F

L

F

F

G

L

I

Y

-

W

-

I

-

N

-

E

-

D

-

G

K

E

D

E

N

E

T

L

Y

A

I

T

T

P

P

P

K

L

S

D

S

G

S

I

I

I

L
|
L

P

P

S
x
G

I
x
V

T
|
T

N

R

K

R

S

C

L

I

M

L

Q

D

L

L

A

A

E

H

D

Q

M

W

G

G

-

E

I

F

K

K

V

V

E

S

R

E

R

R

P

Y

I

L

P

T

E

M

E

D

L

L

E

T

T

T

-

A

-

L

-

E

-

G

-

N

-

R

F

V

E

R

E

E

A

M

G

F

A

G

C

S

G
|
G

T
|
T

A
|
A

A

C

V

V

I

V

S

C

P

P

I

V

Q

S

R

-

I

-

D

D

D

I

L

L

E

Y

N

K

G

G

K

E

S

T

Y

I

V

H

I

I

S

P

K

T

D

M

G

E

K

N

P

G

G

P

P

K

I

L

C

A

T

S

K

R

L

I

Y

L

N

S

K

K

L

L

R

T

G

D

I

I

Q

Q

Y

Y

G

G

D

R

E

E

binding pyridoxal-5'-phosphate: R98 (= R80), R191 (= R173), K201 (= K183), Y206 (= Y188), E236 (= E219), T239 (≠ A222), M240 (≠ A223), L265 (= L242), G267 (≠ S244), V268 (≠ I245), T269 (= T246), G311 (= G281), T312 (= T282)
binding 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzenecarbonitrile: F28 (= F11), Y69 (= Y51), F74 (= F56), Y140 (= Y123), G153 (= G136), V154 (= V137), Y172 (= Y155), Q213 (≠ N195), Q223 (≠ C205), T239 (≠ A222), A313 (= A283)

7nweA Crystal structure of human cytosolic branched-chain aminotransferase (bcat1) in complex with plp and inhibitor compound 10 (see paper)
33% identity, 95% coverage: 8:328/339 of query aligns to 25:356/365 of 7nweA

query
sites
7nweA

N

N

L

L

S

V

F
|
F

G

G

Y

T

M

V

K

F

T

T

D

D

Y

H

N

M

V

L

R

T

I

V

N

E

F

W

R

S

N

S

G

E

-

F

A

G

W

W

G

E

E

K

L

P

E

H

V

I

S

K

S

P

D

L

E

Q

H

N

L

L

N

S

L

L

H

H

M

P

A

G

A

S

T

S

C

A

L

L

H

H

Y
|
Y

G

A

Q

V

E

E

A

L

F
|
F

E

E

G

G

L

L

K

K

A

A

F

F

R

R

G

G

K

V

D

D

G

N

K

K

V

I

R

R

I

L

F

F

R

Q

L

P

E

N

E

L

N

N

A

M

A

D

R
|
R

L

M

Q

Y

S

R

T

S

C

A

Q

V

G

R

I

A

L

T

M

L

A

P

E

V

L

F

P

D

T

K

E

E

R

E

F

L

K

L

E

E

A

C

I

I

L

Q

K

Q

V

L

V

V

K

K

L

L

N

D

E

Q

R

E

F

W

I

V

P

-

P

P

Y

Y

E

S

T

T

G

S

A

A

S

S

L

L

Y
|
Y

I

I

R

R

P

P

L

T

L

F

I

I

G

G

T

T

S

E

A

P

Q

S

V

L

G
|
G

V
|
V

H

K

P

K

A

P

E

T

E

K

Y

A

M

L

F

L

V

F

V

V

F

L

V

L

T

S

P

P

V

V

G

G

P

P

Y
|
Y

F

F

K

S

G

S

G

G

F

-

S

T

T

F

N

N

P

P

Y

V

V

S

I

L

I

W

R

A

-

N

-

P

E

K

F

Y

D

V

R

R

A

A

A

W

P

K

H

G

G

G

T

T

G

G

I

D

Y

C

K
|
K

V

M

G

G

N

N

Y
|
Y

A

G

A

S

S

S

L

L

R

F

A

A

N
x
Q

K

C

K

E

A

A

H

V

D

D

L

N

G

G

Y

C

S

Q

C
x
Q

E

V

F

L

Y

W

L

L

D

Y

A

G

K

E

E

D

K

H

K

Q

Y

-

I

I

D

T

E
|
E

C

V

G

G

A
x
T

A
x
M

N

N

F

L

F

F

G

L

I

Y

-

W

-

I

-

N

-

E

-

D

-

G

K

E

D

E

N

E

T

L

Y

A

I

T

T

P

P

P

K

L

S

D

S

G

S

I

I

I

L
|
L

P

P

S
x
G

I
x
V

T
|
T

N

R

K

R

S

C

L

I

M

L

Q

D

L

L

A

A

E

H

D

Q

M

W

G

G

-

E

I

F

K

K

V

V

E

S

R

E

R

R

P

Y

I

L

P

T

E

M

E

D

L

L

E

T

T

T

-

A

-

L

-

E

-

G

-

N

-

R

F

V

E

R

E

E

A

M

G

F

A

G

C

S

G
|
G

T
|
T

A
|
A

A

C

V

V

I

V

S

C

P

P

I

V

Q

S

R

-

I

-

D

D

D

I

L

L

E

Y

N

K

G

G

K

E

S

T

Y

I

V

H

I

I

S

P

K

T

D

M

G

E

K

N

P

G

G

P

P

K

I

L

C

A

T

S

K

R

L

I

Y

L

N

S

K

K

L

L

R

T

G

D

I

I

Q

Q

Y

Y

G

G

D

R

E

E

binding pyridoxal-5'-phosphate: R98 (= R80), K201 (= K183), Y206 (= Y188), E236 (= E219), T239 (≠ A222), M240 (≠ A223), L265 (= L242), G267 (≠ S244), V268 (≠ I245), T269 (= T246), G311 (= G281), T312 (= T282)
binding 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methyl-2-(2-methylphenoxy)benzenecarbonitrile: F28 (= F11), Y69 (= Y51), F74 (= F56), Y140 (= Y123), G153 (= G136), V154 (= V137), Y172 (= Y155), Q213 (≠ N195), Q223 (≠ C205), T239 (≠ A222), A313 (= A283)

7nwcA Crystal structure of human cytosolic branched-chain aminotransferase (bcat1) in complex with plp and inhibitor compound 2 (see paper)
33% identity, 95% coverage: 8:328/339 of query aligns to 25:356/365 of 7nwcA

query
sites
7nwcA

N

N

L

L

S

V

F
|
F

G

G

Y

T

M

V

K

F

T

T

D

D

Y

H

N

M

V

L

R

T

I

V

N

E

F

W

R

S

N

S

G

E

-

F

A

G

W

W

G

E

E

K

L

P

E

H

V

I

S

K

S

P

D

L

E

Q

H

N

L

L

N

S

L

L

H

H

M

P

A

G

A

S

T

S

C

A

L

L

H

H

Y

Y

G

A

Q

V

E

E

A

L

F

F

E

E

G

G

L

L

K

K

A

A

F

F

R

R

G

G

K

V

D

D

G

N

K

K

V

I

R

R

I

L

F

F

R

Q

L

P

E

N

E

L

N

N

A

M

A

D

R
|
R

L

M

Q

Y

S

R

T

S

C

A

Q

V

G

R

I

A

L

T

M

L

A

P

E

V

L

F

P

D

T

K

E

E

R

E

F

L

K

L

E

E

A

C

I

I

L

Q

K

Q

V

L

V

V

K

K

L

L

N

D

E

Q

R

E

F

W

I

V

P

-

P

P

Y

Y

E

S

T

T

G

S

A

A

S

S

L

L

Y

Y

I

I

R

R

P

P

L

T

L

F

I

I

G

G

T

T

S

E

A

P

Q

S

V

L

G

G

V

V

H

K

P

K

A

P

E

T

E

K

Y

A

M

L

F

L

V

F

V

V

F

L

V

L

T

S

P

P

V

V

G

G

P

P

Y
|
Y

F

F

K

S

G

S

G

G

F

-

S

T

T

F

N

N

P

P

Y

V

V

S

I

L

I

W

R

A

-

N

-

P

E

K

F

Y

D

V

R
|
R

A

A

A

W

P

K

H

G

G

G

T

T

G

G

I

D

Y

C

K
|
K

V

M

G

G

N

N

Y
|
Y

A

G

A

S

S

S

L

L

R

F

A

A

N

Q

K

C

K

E

A

A

H

V

D

D

L

N

G

G

Y

C

S

Q

C
x
Q

E

V

F

L

Y

W

L

L

D

Y

A

G

K

E

E

D

K

H

K

Q

Y

-

I

I

D

T

E
|
E

C

V

G

G

A
x
T

A
x
M

N
|
N

F

L

F

F

G

L

I

Y

-

W

-

I

-

N

-

E

-

D

-

G

K

E

D

E

N

E

T

L

Y

A

I

T

T

P

P

P

K

L

S

D

S

G

S

I

I

I

L
|
L

P

P

S
x
G

I
x
V

T
|
T

N

R

K

R

S

C

L

I

M

L

Q

D

L

L

A

A

E

H

D

Q

M

W

G

G

-

E

I

F

K

K

V

V

E

S

R

E

R

R

P

Y

I

L

P

T

E

M

E

D

L

L

E

T

T

T

-

A

-

L

-

E

-

G

-

N

-

R

F

V

E

R

E

E

A

M

G

F

A

G

C

S

G
|
G

T
|
T

A
|
A

A

C

V

V

I

V

S

C

P

P

I

V

Q

S

R

-

I

-

D

D

D

I

L

L

E

Y

N

K

G

G

K

E

S

T

Y

I

V

H

I

I

S

P

K

T

D

M

G

E

K

N

P

G

G

P

P

K

I

L

C

A

T

S

K

R

L

I

Y

L

N

S

K

K

L

L

R

T

G

D

I

I

Q

Q

Y

Y

G

G

D

R

E

E

binding pyridoxal-5'-phosphate: R98 (= R80), R191 (= R173), K201 (= K183), Y206 (= Y188), E236 (= E219), T239 (≠ A222), M240 (≠ A223), N241 (= N224), L265 (= L242), G267 (≠ S244), V268 (≠ I245), T269 (= T246), G311 (= G281), T312 (= T282)
binding 3-(5-chloranyl-2,4-dimethoxy-phenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione: F28 (= F11), Y172 (= Y155), Q223 (≠ C205), T239 (≠ A222), A313 (= A283)

7nwbA Crystal structure of human cytosolic branched-chain aminotransferase (bcat1) in complex with plp and inhibitor compound 1 (see paper)
33% identity, 95% coverage: 8:328/339 of query aligns to 25:356/365 of 7nwbA

query
sites
7nwbA

N

N

L

L

S

V

F
|
F

G

G

Y

T

M

V

K

F

T

T

D

D

Y

H

N

M

V

L

R

T

I

V

N

E

F

W

R

S

N

S

G

E

-

F

A

G

W

W

G

E

E

K

L

P

E

H

V

I

S

K

S

P

D

L

E

Q

H

N

L

L

N

S

L

L

H

H

M

P

A

G

A

S

T

S

C

A

L

L

H

H

Y
|
Y

G

A

Q

V

E

E

A

L

F
|
F

E

E

G

G

L

L

K

K

A

A

F

F

R

R

G

G

K

V

D

D

G

N

K

K

V

I

R

R

I

L

F

F

R

Q

L

P

E

N

E

L

N

N

A

M

A

D

R
|
R

L

M

Q

Y

S

R

T

S

C

A

Q

V

G

R

I

A

L

T

M

L

A

P

E

V

L

F

P

D

T

K

E

E

R

E

F

L

K

L

E

E

A

C

I

I

L

Q

K

Q

V

L

V

V

K

K

L

L

N

D

E

Q

R

E

F

W

I

V

P

-

P

P

Y

Y

E

S

T

T

G

S

A

A

S

S

L

L

Y
|
Y

I

I

R

R

P

P

L

T

L

F

I

I

G

G

T

T

S

E

A

P

Q

S

V

L

G
|
G

V
|
V

H

K

P

K

A

P

E

T

E

K

Y

A

M

L

F

L

V

F

V

V

F

L

V

L

T

S

P

P

V

V

G

G

P

P

Y
|
Y

F

F

K

S

G

S

G

G

F

-

S

T

T

F

N

N

P

P

Y

V

V

S

I

L

I

W

R

A

-

N

-

P

E

K

F

Y

D

V

R
|
R

A

A

A

W

P

K

H

G

G

G

T

T

G

G

I

D

Y

C

K
|
K

V

M

G

G

N

N

Y
|
Y

A

G

A

S

S

S

L

L

R

F

A

A

N
x
Q

K

C

K

E

A

A

H

V

D

D

L

N

G

G

Y

C

S

Q

C
x
Q

E

V

F

L

Y

W

L

L

D

Y

A

G

K

E

E

D

K

H

K

Q

Y

-

I

I

D

T

E
|
E

C

V

G

G

A
x
T

A
x
M

N

N

F

L

F

F

G

L

I

Y

-

W

-

I

-

N

-

E

-

D

-

G

K

E

D

E

N

E

T

L

Y

A

I

T

T

P

P

P

K

L

S

D

S

G

S

I

I

I

L
|
L

P

P

S
x
G

I
x
V

T
|
T

N

R

K

R

S

C

L

I

M

L

Q

D

L

L

A

A

E

H

D

Q

M

W

G

G

-

E

I

F

K

K

V

V

E

S

R

E

R

R

P

Y

I

L

P

T

E

M

E

D

L

L

E

T

T

T

-

A

-

L

-

E

-

G

-

N

-

R

F

V

E

R

E

E

A

M

G

F

A

G

C

S

G
|
G

T
|
T

A
|
A

A

C

V

V

I

V

S

C

P

P

I

V

Q

S

R

-

I

-

D

D

D

I

L

L

E

Y

N

K

G

G

K

E

S

T

Y

I

V

H

I

I

S

P

K

T

D

M

G

E

K

N

P

G

G

P

P

K

I

L

C

A

T

S

K

R

L

I

Y

L

N

S

K

K

L

L

R

T

G

D

I

I

Q

Q

Y

Y

G

G

D

R

E

E

binding pyridoxal-5'-phosphate: R98 (= R80), R191 (= R173), K201 (= K183), Y206 (= Y188), E236 (= E219), T239 (≠ A222), M240 (≠ A223), L265 (= L242), G267 (≠ S244), V268 (≠ I245), T269 (= T246), G311 (= G281), T312 (= T282)
binding 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile: F28 (= F11), Y69 (= Y51), F74 (= F56), Y140 (= Y123), G153 (= G136), V154 (= V137), Y172 (= Y155), Q213 (≠ N195), Q223 (≠ C205), A313 (= A283)

7nwaA Crystal structure of human cytosolic branched-chain aminotransferase (bcat1) in complex with plp and compound a (see paper)
33% identity, 95% coverage: 8:328/339 of query aligns to 25:356/365 of 7nwaA

query
sites
7nwaA

N

N

L

L

S

V

F

F

G

G

Y

T

M

V

K

F

T

T

D

D

Y

H

N

M

V

L

R

T

I

V

N

E

F

W

R

S

N

S

G

E

-

F

A

G

W

W

G

E

E

K

L

P

E

H

V

I

S

K

S

P

D

L

E

Q

H

N

L

L

N

S

L

L

H

H

M

P

A

G

A

S

T

S

C

A

L

L

H

H

Y

Y

G

A

Q

V

E

E

A

L

F

F

E

E

G

G

L

L

K

K

A

A

F

F

R

R

G

G

K

V

D

D

G

N

K

K

V

I

R

R

I

L

F

F

R

Q

L

P

E

N

E

L

N

N

A

M

A

D

R
|
R

L

M

Q

Y

S

R

T

S

C

A

Q

V

G

R

I

A

L

T

M

L

A

P

E

V

L

F

P

D

T

K

E

E

R

E

F

L

K

L

E

E

A

C

I

I

L

Q

K

Q

V

L

V

V

K

K

L

L

N

D

E

Q

R

E

F

W

I

V

P

-

P

P

Y

Y

E

S

T

T

G

S

A

A

S

S

L

L

Y

Y

I

I

R
|
R

P

P

L

T

L

F

I

I

G

G

T

T

S

E

A

P

Q

S

V

L

G
|
G

V
|
V

H

K

P

K

A

P

E

T

E

K

Y

A

M

L

F

L

V

F

V

V

F

L

V

L

T

S

P

P

V

V

G

G

P

P

Y
|
Y

F
|
F

K

S

G

S

G

G

F

-

S

T

T

F

N

N

P

P

Y
x
V

V

S

I

L

I

W

R

A

-

N

-

P

E

K

F

Y

D

V

R

R

A

A

A

W

P

K

H

G

G

G

T

T

G

G

I

D

Y

C

K
|
K

V

M

G

G

N

N

Y
|
Y

A

G

A

S

S

S

L

L

R

F

A

A

N

Q

K

C

K

E

A

A

H

V

D

D

L

N

G

G

Y

C

S

Q

C
x
Q

E

V

F

L

Y

W

L

L

D

Y

A

G

K

E

E

D

K

H

K

Q

Y

-

I

I

D

T

E
|
E

C
x
V

G

G

A
x
T

A
x
M

N
|
N

F

L

F

F

G

L

I

Y

-

W

-

I

-

N

-

E

-

D

-

G

K

E

D

E

N

E

T

L

Y

A

I

T

T

P

P

P

K

L

S

D

S

G

S

I

I

I

L
|
L

P

P

S
x
G

I
x
V

T
|
T

N

R

K

R

S

C

L

I

M

L

Q

D

L

L

A

A

E

H

D

Q

M

W

G

G

-

E

I

F

K

K

V

V

E

S

R

E

R

R

P

Y

I

L

P

T

E

M

E

D

L

L

E

T

T

T

-

A

-

L

-

E

-

G

-

N

-

R

F

V

E

R

E

E

A

M

G

F

A

G

C

S

G
|
G

T
|
T

A
|
A

A

C

V

V

I

V

S
x
C

P

P

I

V

Q

S

R

-

I

-

D

D

D

I

L

L

E

Y

N

K

G

G

K

E

S

T

Y

I

V

H

I

I

S

P

K

T

D

M

G

E

K

N

P

G

G

P

P

K

I

L

C

A

T

S

K

R

L

I

Y

L

N

S

K

K

L

L

R

T

G

D

I

I

Q

Q

Y

Y

G

G

D

R

E

E

binding pyridoxal-5'-phosphate: R98 (= R80), K201 (= K183), Y206 (= Y188), E236 (= E219), T239 (≠ A222), N241 (= N224), L265 (= L242), G267 (≠ S244), V268 (≠ I245), T269 (= T246), T312 (= T282)
binding 2-[[4-chloranyl-2,6-bis(fluoranyl)phenyl]methylamino]-7-oxidanylidene-5-propyl-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile: R142 (= R125), G153 (= G136), V154 (= V137), Y172 (= Y155), F173 (= F156), V181 (≠ Y165), Q223 (≠ C205), V237 (≠ C220), T239 (≠ A222), M240 (≠ A223), G311 (= G281), A313 (= A283), C317 (≠ S287)

7nyaA Crystal structure of human cytosolic branched-chain aminotransferase (bcat1) in complex with plp and small molecule inhibitor bay-069 (compound 36) (see paper)
33% identity, 95% coverage: 8:328/339 of query aligns to 24:355/364 of 7nyaA

query
sites
7nyaA

N

N

L

L

S

V

F
|
F

G

G

Y

T

M

V

K

F

T

T

D

D

Y

H

N

M

V

L

R

T

I

V

N

E

F

W

R

S

N

S

G

E

-

F

A

G

W

W

G

E

E

K

L

P

E

H

V

I

S

K

S

P

D

L

E

Q

H

N

L

L

N

S

L

L

H

H

M

P

A

G

A

S

T

S

C

A

L

L

H

H

Y
|
Y

G

A

Q

V

E

E

A

L

F
|
F

E

E

G

G

L

L

K

K

A

A

F

F

R

R

G

G

K

V

D

D

G

N

K

K

V

I

R

R

I

L

F

F

R

Q

L

P

E

N

E

L

N

N

A

M

A

D

R
|
R

L

M

Q

Y

S

R

T

S

C

A

Q

V

G

R

I

A

L

T

M

L

A

P

E

V

L

F

P

D

T

K

E

E

R

E

F

L

K

L

E

E

A

C

I

I

L

Q

K

Q

V

L

V

V

K

K

L

L

N

D

E

Q

R

E

F

W

I

V

P

-

P

P

Y

Y

E

S

T

T

G

S

A

A

S

S

L

L

Y
|
Y

I

I

R

R

P

P

L

T

L

F

I

I

G

G

T

T

S

E

A

P

Q

S

V

L

G
|
G

V
|
V

H

K

P

K

A

P

E

T

E

K

Y

A

M

L

F

L

V

F

V

V

F

L

V

L

T

S

P

P

V

V

G

G

P

P

Y
|
Y

F

F

K

S

G

S

G

G

F

-

S

T

T

F

N

N

P

P

Y

V

V

S

I

L

I

W

R

A

-

N

-

P

E

K

F

Y

D

V

R
|
R

A

A

A

W

P

K

H

G

G

G

T

T

G

G

I

D

Y

C

K
|
K

V

M

G

G

N

N

Y
|
Y

A

G

A

S

S

S

L

L

R

F

A

A

N
x
Q

K

C

K

E

A

A

H

V

D

D

L

N

G

G

Y

C

S

Q

C
x
Q

E

V

F

L

Y

W

L

L

D

Y

A

G

K

E

E

D

K

H

K

Q

Y

-

I

I

D

T

E
|
E

C

V

G

G

A
x
T

A
x
M

N

N

F

L

F

F

G

L

I

Y

-

W

-

I

-

N

-

E

-

D

-

G

K

E

D

E

N

E

T

L

Y

A

I

T

T

P

P

P

K

L

S

D

S

G

S

I

I

I

L
|
L

P

P

S
x
G

I
x
V

T
|
T

N

R

K

R

S

C

L

I

M

L

Q

D

L

L

A

A

E

H

D

Q

M

W

G

G

-

E

I

F

K

K

V

V

E

S

R

E

R

R

P

Y

I

L

P

T

E

M

E

D

L

L

E

T

T

T

-

A

-

L

-

E

-

G

-

N

-

R

F

V

E

R

E

E

A

M

G

F

A

G

C

S

G
|
G

T
|
T

A
|
A

A

C

V

V

I

V

S

C

P

P

I

V

Q

S

R

-

I

-

D

D

D

I

L

L

E

Y

N

K

G

G

K

E

S

T

Y

I

V

H

I

I

S

P

K

T

D

M

G

E

K

N

P

G

G

P

P

K

I

L

C

A

T

S

K

R

L

I

Y

L

N

S

K

K

L

L

R

T

G

D

I

I

Q

Q

Y

Y

G

G

D

R

E

E

binding pyridoxal-5'-phosphate: R97 (= R80), R190 (= R173), K200 (= K183), Y205 (= Y188), E235 (= E219), T238 (≠ A222), M239 (≠ A223), L264 (= L242), G266 (≠ S244), V267 (≠ I245), T268 (= T246), G310 (= G281), T311 (= T282)
binding 3-[4-chloranyl-3-(2-methylphenoxy)naphthalen-1-yl]-6-(trifluoromethyl)-5~{H}-pyrimidine-2,4-dione: F27 (= F11), Y68 (= Y51), F73 (= F56), Y139 (= Y123), G152 (= G136), V153 (= V137), Y171 (= Y155), Q212 (≠ N195), Q222 (≠ C205), T238 (≠ A222), A312 (= A283)

7ny9A Crystal structure of human cytosolic branched-chain aminotransferase (bcat1) in complex with plp and small molecule inhibitor compound 38 (see paper)
33% identity, 95% coverage: 8:328/339 of query aligns to 24:355/364 of 7ny9A

query
sites
7ny9A

N

N

L

L

S

V

F
|
F

G

G

Y

T

M

V

K

F

T

T

D

D

Y

H

N

M

V

L

R

T

I

V

N

E

F

W

R

S

N

S

G

E

-

F

A

G

W

W

G

E

E

K

L

P

E

H

V

I

S

K

S

P

D

L

E

Q

H

N

L

L

N

S

L

L

H

H

M

P

A

G

A

S

T

S

C

A

L

L

H

H

Y

Y

G

A

Q

V

E

E

A

L

F

F

E

E

G

G

L

L

K

K

A

A

F

F

R

R

G

G

K

V

D

D

G

N

K

K

V

I

R

R

I

L

F

F

R

Q

L

P

E

N

E

L

N

N

A

M

A

D

R
|
R

L

M

Q

Y

S

R

T

S

C

A

Q

V

G

R

I

A

L

T

M

L

A

P

E

V

L

F

P

D

T

K

E

E

R

E

F

L

K

L

E

E

A

C

I

I

L

Q

K

Q

V

L

V

V

K

K

L

L

N

D

E

Q

R

E

F

W

I

V

P

-

P

P

Y

Y

E

S

T

T

G

S

A

A

S

S

L

L

Y
|
Y

I

I

R

R

P

P

L

T

L

F

I

I

G

G

T

T

S

E

A

P

Q

S

V

L

G
|
G

V
|
V

H

K

P

K

A

P

E

T

E

K

Y

A

M

L

F

L

V

F

V

V

F

L

V

L

T

S

P

P

V

V

G

G

P

P

Y
|
Y

F

F

K

S

G

S

G

G

F

-

S

T

T

F

N

N

P

P

Y

V

V

S

I

L

I

W

R

A

-

N

-

P

E

K

F

Y

D

V

R
|
R

A

A

A

W

P

K

H

G

G

G

T

T

G

G

I

D

Y

C

K
|
K

V

M

G

G

N

N

Y
|
Y

A

G

A

S

S

S

L

L

R

F

A

A

N
x
Q

K

C

K

E

A

A

H

V

D

D

L

N

G

G

Y

C

S
x
Q

C
x
Q

E
x
V

F

L

Y

W

L

L

D

Y

A

G

K

E

E

D

K

H

K

Q

Y

-

I

I

D

T

E
|
E

C

V

G

G

A
x
T

A
x
M

N
|
N

F

L

F

F

G

L

I

Y

-

W

-

I

-

N

-

E

-

D

-

G

K

E

D

E

N

E

T

L

Y

A

I

T

T

P

P

P

K

L

S

D

S

G

S

I

I

I

L
|
L

P

P

S
x
G

I
x
V

T
|
T

N

R

K

R

S

C

L

I

M

L

Q

D

L

L

A

A

E

H

D

Q

M

W

G

G

-

E

I

F

K

K

V

V

E

S

R

E

R

R

P

Y

I

L

P

T

E

M

E

D

L

L

E

T

T

T

-

A

-

L

-

E

-

G

-

N

-

R

F

V

E

R

E

E

A

M

G

F

A

G

C

S

G

G

T
|
T

A

A

A

C

V

V

I

V

S

C

P

P

I

V

Q

S

R

-

I

-

D

D

D

I

L

L

E

Y

N

K

G

G

K

E

S

T

Y

I

V

H

I

I

S

P

K

T

D

M

G

E

K

N

P

G

G

P

P

K

I

L

C

A

T

S

K

R

L

I

Y

L

N

S

K

K

L

L

R

T

G

D

I

I

Q

Q

Y

Y

G

G

D

R

E

E

binding pyridoxal-5'-phosphate: R97 (= R80), R190 (= R173), K200 (= K183), Y205 (= Y188), E235 (= E219), T238 (≠ A222), M239 (≠ A223), N240 (= N224), L264 (= L242), G266 (≠ S244), V267 (≠ I245), T268 (= T246), T311 (= T282)
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 (= F11), Y139 (= Y123), G152 (= G136), V153 (= V137), Y171 (= Y155), Q212 (≠ N195), Q221 (≠ S204), Q222 (≠ C205), V223 (≠ E206), T238 (≠ A222)

7ny2A Crystal structure of human cytosolic branched-chain aminotransferase (bcat1) in complex with plp and small molecule inhibitor compound 35 (see paper)
33% identity, 95% coverage: 8:328/339 of query aligns to 24:355/364 of 7ny2A

query
sites
7ny2A

N

N

L

L

S

V

F
|
F

G

G

Y

T

M

V

K

F

T

T

D

D

Y

H

N

M

V

L

R

T

I

V

N

E

F

W

R

S

N

S

G

E

-

F

A

G

W

W

G

E

E

K

L

P

E

H

V

I

S

K

S

P

D

L

E

Q

H

N

L

L

N

S

L

L

H

H

M

P

A

G

A

S

T

S

C

A

L

L

H

H

Y

Y

G

A

Q

V

E

E

A

L

F

F

E

E

G

G

L

L

K

K

A

A

F

F

R

R

G

G

K

V

D

D

G

N

K

K

V

I

R

R

I

L

F

F

R

Q

L

P

E

N

E

L

N

N

A

M

A

D

R
|
R

L

M

Q

Y

S

R

T

S

C

A

Q

V

G

R

I

A

L

T

M

L

A

P

E

V

L

F

P

D

T

K

E

E

R

E

F

L

K

L

E

E

A

C

I

I

L

Q

K

Q

V

L

V

V

K

K

L

L

N

D

E

Q

R

E

F

W

I

V

P

-

P

P

Y

Y

E

S

T

T

G

S

A

A

S

S

L

L

Y
|
Y

I

I

R

R

P

P

L

T

L

F

I

I

G

G

T

T

S

E

A

P

Q

S

V

L

G
|
G

V
|
V

H

K

P

K

A

P

E

T

E

K

Y

A

M

L

F

L

V

F

V

V

F

L

V

L

T

S

P

P

V

V

G

G

P

P

Y
|
Y

F

F

K

S

G

S

G

G

F

-

S

T

T

F

N

N

P

P

Y

V

V

S

I

L

I

W

R

A

-

N

-

P

E

K

F

Y

D

V

R

R

A

A

A

W

P

K

H

G

G

G

T

T

G

G

I

D

Y

C

K
|
K

V

M

G

G

N

N

Y
|
Y

A

G

A

S

S

S

L

L

R

F

A

A

N
x
Q

K

C

K

E

A

A

H

V

D

D

L

N

G

G

Y

C

S

Q

C
x
Q

E

V

F

L

Y

W

L

L

D

Y

A

G

K

E

E

D

K

H

K

Q

Y

-

I

I

D

T

E
|
E

C

V

G

G

A
x
T

A
x
M

N

N

F

L

F

F

G

L

I

Y

-

W

-

I

-

N

-

E

-

D

-

G

K

E

D

E

N

E

T

L

Y

A

I

T

T

P

P

P

K

L

S

D

S

G

S

I

I

I

L
|
L

P

P

S
x
G

I
x
V

T
|
T

N

R

K

R

S

C

L

I

M

L

Q

D

L

L

A

A

E

H

D

Q

M

W

G

G

-

E

I

F

K

K

V

V

E

S

R

E

R

R

P

Y

I

L

P

T

E

M

E

D

L

L

E

T

T

T

-

A

-

L

-

E

-

G

-

N

-

R

F

V

E

R

E

E

A

M

G

F

A

G

C

S

G

G

T
|
T

A
|
A

A

C

V

V

I

V

S

C

P

P

I

V

Q

S

R

-

I

-

D

D

D

I

L

L

E

Y

N

K

G

G

K

E

S

T

Y

I

V

H

I

I

S

P

K

T

D

M

G

E

K

N

P

G

G

P

P

K

I

L

C

A

T

S

K

R

L

I

Y

L

N

S

K

K

L

L

R

T

G

D

I

I

Q

Q

Y

Y

G

G

D

R

E

E

binding pyridoxal-5'-phosphate: R97 (= R80), K200 (= K183), Y205 (= Y188), E235 (= E219), T238 (≠ A222), M239 (≠ A223), L264 (= L242), G266 (≠ S244), V267 (≠ I245), T268 (= T246), T311 (= T282)
binding 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile: F27 (= F11), Y139 (= Y123), G152 (= G136), V153 (= V137), Y171 (= Y155), Q212 (≠ N195), Q222 (≠ C205), A312 (= A283)

2abjA Crystal structure of human branched chain amino acid transaminase in a complex with an inhibitor, c16h10n2o4f3scl, and pyridoxal 5' phosphate. (see paper)
33% identity, 95% coverage: 8:328/339 of query aligns to 26:357/366 of 2abjA

query
sites
2abjA

N

N

L

L

S

V

F
|
F

G

G

Y

T

M

V

K

F

T

T

D

D

Y

H

N

M

V

L

R

T

I

V

N

E

F

W

R

S

N

S

G

E

-

F

A

G

W

W

G

E

E

K

L

P

E

H

V

I

S

K

S

P

D

L

E

Q

H

N

L

L

N

S

L

L

H

H

M

P

A

G

A

S

T

S

C

A

L

L

H

H

Y

Y

G

A

Q

V

E

E

A

L

F
|
F

E

E

G

G

L

L

K

K

A

A

F

F

R

R

G

G

K

V

D

D

G

N

K

K

V

I

R

R

I

L

F

F

R

Q

L

P

E

N

E

L

N

N

A

M

A

D

R
|
R

L

M

Q

Y

S

R

T

S

C

A

Q

V

G

R

I

A

L

T

M

L

A

P

E

V

L

F

P

D

T

K

E

E

R

E

F

L

K

L

E

E

A

C

I

I

L

Q

K

Q

V

L

V

V

K

K

L

L

N

D

E

Q

R

E

F

W

I

V

P

-

P

P

Y

Y

E

S

T

T

G

S

A

A

S

S

L

L

Y
|
Y

I

I

R

R

P

P

L

A

L

F

I

I

G

G

T

T

S

E

A

P

Q

S

V

L

G

G

V

V

H

K

P

K

A

P

E

T

E

K

Y

A

M

L

F

L

V

F

V

V

F

L

V

L

T

S

P

P

V

V

G

G

P

P

Y
|
Y

F

F

K

S

G

S

G

G

F

-

S

T

T

F

N

N

P

P

Y

V

V

S

I

L

I

W

R

A

-

N

-

P

E

K

F

Y

D

V

R
|
R

A

A

A

W

P

K

H

G

G

G

T

T

G

G

I

D

Y

C

K
|
K

V

M

G

G

N

N

Y
|
Y

A

G

A

S

S

S

L

L

R

F

A

A

N

Q

K

C

K

E

A

D

H

V

D

D

L

N

G

G

Y

C

S

Q

C
x
Q

E

V

F

L

Y

W

L

L

D

Y

A

G

K

R

E

D

K

H

K

Q

Y

-

I

I

D

T

E
|
E

C

V

G

G

A
x
T

A
x
M

N
|
N

F

L

F

F

G

L

I

Y

-

W

-

I

-

N

-

E

-

D

-

G

K

E

D

E

N

E

T

L

Y

A

I

T

T

P

P

P

K

L

S

D

S

G

S

I

I

I

L
|
L

P

P

S
x
G

I
x
V

T
|
T

N

R

K

R

S

C

L

I

M

L

Q

D

L

L

A

A

E

H

D

Q

M

W

G

G

-

E

I

F

K

K

V

V

E

S

R

E

R

R

P

Y

I

L

P

T

E

M

E

D

L

L

E

T

T

T

-

A

-

L

-

E

-

G

-

N

-

R

F

V

E

R

E

E

A

M

G

F

A

S

C

S

G
|
G

T
|
T

A
|
A

A
x
C

V

V

I

V

S

C

P

P

I

V

Q

S

R

-

I

-

D

D

D

I

L

L

E

Y

N

K

G

G

K

E

S

T

Y

I

V

H

I

I

S

P

K

T

D

M

G

E

K

N

P

G

G

P

P

K

I

L

C

A

T

S

K

R

L

I

Y

L

N

S

K

K

L

L

R

T

G

D

I

I

Q

Q

Y

Y

G

G

D

R

E

E

active site: K202 (= K183)
binding n'-(5-chlorobenzofuran-2-carbonyl)-2-(trifluoromethyl)benzenesulfonohydrazide: F29 (= F11), F75 (= F56), Y141 (= Y123), Y173 (= Y155), K202 (= K183), Q224 (≠ C205), T240 (≠ A222), M241 (≠ A223), G312 (= G281), A314 (= A283), C315 (≠ A284)
binding pyridoxal-5'-phosphate: R99 (= R80), R192 (= R173), K202 (= K183), Y207 (= Y188), E237 (= E219), T240 (≠ A222), M241 (≠ A223), N242 (= N224), L266 (= L242), G268 (≠ S244), V269 (≠ I245), T270 (= T246), T313 (= T282)

7nxnA Crystal structure of human cytosolic branched-chain aminotransferase (bcat1) in complex with plp and small molecule inhibitor compound 21(5-f) (see paper)
33% identity, 95% coverage: 8:328/339 of query aligns to 25:353/362 of 7nxnA

query
sites
7nxnA

N

N

L

L

S

V

F
|
F

G

G

Y

T

M

V

K

F

T

T

D

D

Y

H

N

M

V

L

R

T

I

V

N

E

F

W

R

S

N

S

G

E

-

F

A

G

W

W

G

E

E

K

L

P

E

H

V

I

S

K

S

P

D

L

E

Q

H

N

L

L

N

S

L

L

H

H

M

P

A

G

A

S

T

S

C

A

L

L

H

H

Y
|
Y

G

A

Q

V

E

E

A

L

F
|
F

E

E

G

G

L

L

K

K

A

A

F

F

R

R

G

G

K

V

D

D

G

N

K

K

V

I

R

R

I

L

F

F

R

Q

L

P

E

N

E

L

N

N

A

M

A

D

R
|
R

L

M

Q

Y

S

R

T

S

C

A

Q

V

G

R

I

A

L

T

M

L

A

P

E

V

L

F

P

D

T

K

E

E

R

E

F

L

K

L

E

E

A

C

I

I

L

Q

K

Q

V

L

V

V

K

K

L

L

N

D

E

Q

R

E

F

W

I

V

P

-

P

P

Y

Y

E

S

T

T

G

S

A

A

S

S

L

L

Y

Y

I

I

R

R

P

P

L

T

L

F

I

I

G

G

T

T

S

E

A

P

Q

S

V

L

G
|
G

V
|
V

H

K

P

K

A

P

E

T

E

K

Y

A

M

L

F

L

V

F

V

V

F

L

V

L

T

S

P

P

V

V

G

G

P

P

Y
|
Y

F

-

K

-

G

-

F

F

S

S

T

F

N

N

P

P

Y

V

V

S

I

L

I

W

R

A

-

N

-

P

E

K

F

Y

D

V

R
|
R

A

A

A

W

P

K

H

G

G

G

T

T

G

G

I

D

Y

C

K
|
K

V

M

G

G

N

N

Y
|
Y

A

G

A

S

S

S

L

L

R

F

A

A

N
x
Q

K

C

K

E

A

A

H

V

D

D

L

N

G

G

Y

C

S
x
Q

C
x
Q

E

V

F

L

Y

W

L

L

D

Y

A

G

K

E

E

D

K

H

K

Q

Y

-

I

I

D

T

E
|
E

C

V

G

G

A
x
T

A
x
M

N
|
N

F

L

F

F

G

L

I

Y

-

W

-

I

-

N

-

E

-

D

-

G

K

E

D

E

N

E

T

L

Y

A

I

T

T

P

P

P

K

L

S

D

S

G

S

I

I

I

L
|
L

P

P

S
x
G

I
x
V

T
|
T

N

R

K

R

S

C

L

I

M

L

Q

D

L

L

A

A

E

H

D

Q

M

W

G

G

-

E

I

F

K

K

V

V

E

S

R

E

R

R

P

Y

I

L

P

T

E

M

E

D

L

L

E

T

T

T

-

A

-

L

-

E

-

G

-

N

-

R

F

V

E

R

E

E

A

M

G

F

A

G

C

S

G

G

T
|
T

A

A

A

C

V

V

I

V

S

C

P

P

I

V

Q

S

R

-

I

-

D

D

D

I

L

L

E

Y

N

K

G

G

K

E

S

T

Y

I

V

H

I

I

S

P

K

T

D

M

G

E

K

N

P

G

G

P

P

K

I

L

C

A

T

S

K

R

L

I

Y

L

N

S

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K

L

L

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T

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D

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I

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Q

Y

Y

G

G

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R

E

E

binding pyridoxal-5'-phosphate: R98 (= R80), R188 (= R173), K198 (= K183), Y203 (= Y188), E233 (= E219), T236 (≠ A222), M237 (≠ A223), N238 (= N224), L262 (= L242), G264 (≠ S244), V265 (≠ I245), T266 (= T246), T309 (= T282)
binding 4-[6-[bis(fluoranyl)-phenyl-methyl]-2,4-bis(oxidanylidene)-1~{H}-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile: F28 (= F11), Y69 (= Y51), F74 (= F56), G153 (= G136), V154 (= V137), Y172 (= Y155), Q210 (≠ N195), Q219 (≠ S204), Q220 (≠ C205), T236 (≠ A222)

7ntrA Crystal structure of human cytosolic branched-chain aminotransferase (bcat1) in complex with plp and substrate mimic 3-phenylpropionate (see paper)
33% identity, 95% coverage: 8:328/339 of query aligns to 25:353/362 of 7ntrA

query
sites
7ntrA

N

N

L

L

S

V

F
|
F

G

G

Y

T

M

V

K

F

T

T

D

D

Y

H

N

M

V

L

R

T

I

V

N

E

F

W

R

S

N

S

G

E

-

F

A

G

W

W

G

E

E

K

L

P

E

H

V

I

S

K

S

P

D

L

E

Q

H

N

L

L

N

S

L

L

H

H

M

P

A

G

A

S

T

S

C

A

L

L

H

H

Y
|
Y

G

A

Q

V

E

E

A

L

F

F

E

E

G

G

L

L

K

K

A

A

F

F

R

R

G

G

K

V

D

D

G

N

K

K

V

I

R

R

I

L

F

F

R

Q

L

P

E

N

E

L

N

N

A

M

A

D

R
|
R

L

M

Q

Y

S

R

T

S

C

A

Q

V

G

R

I

A

L

T

M

L

A

P

E

V

L

F

P

D

T

K

E

E

R

E

F

L

K

L

E

E

A

C

I

I

L

Q

K

Q

V

L

V

V

K

K

L

L

N

D

E

Q

R

E

F

W

I

V

P

-

P

P

Y

Y

E

S

T

T

G

S

A

A

S

S

L

L

Y

Y

I

I

R

R

P

P

L

T

L

F

I

I

G

G

T

T

S

E

A

P

Q

S

V

L

G

G

V
|
V

H

K

P

K

A

P

E

T

E

K

Y

A

M

L

F

L

V

F

V

V

F

L

V

L

T

S

P

P

V

V

G

G

P

P

Y

Y

F

-

K

-

G

-

F

F

S

S

T

F

N

N

P

P

Y

V

V

S

I

L

I

W

R

A

-

N

-

P

E

K

F

Y

D

V

R
|
R

A

A

A

W

P

K

H

G

G

G

T

T

G

G

I

D

Y

C

K
|
K

V

M

G

G

N

N

Y
|
Y

A

G

A

S

S

S

L

L

R

F

A

A

N

Q

K

C

K

E

A

A

H

V

D

D

L

N

G

G

Y

C

S

Q

C

Q

E

V

F

L

Y

W

L

L

D

Y

A

G

K

E

E

D

K

H

K

Q

Y

-

I

I

D

T

E
|
E

C

V

G

G

A
x
T

A
x
M

N

N

F

L

F

F

G

L

I

Y

-

W

-

I

-

N

-

E

-

D

-

G

K

E

D

E

N

E

T

L

Y

A

I

T

T

P

P

P

K

L

S

D

S

G

S

I

I

I

L
|
L

P

P

S
x
G

I
x
V

T
|
T

N

R

K

R

S

C

L

I

M

L

Q

D

L

L

A

A

E

H

D

Q

M

W

G

G

-

E

I

F

K

K

V

V

E

S

R

E

R

R

P

Y

I

L

P

T

E

M

E

D

L

L

E

T

T

T

-

A

-

L

-

E

-

G

-

N

-

R

F

V

E

R

E

E

A

M

G

F

A

G

C

S

G
|
G

T
|
T

A
|
A

A

C

V

V

I

V

S

C

P

P

I

V

Q

S

R

-

I

-

D

D

D

I

L

L

E

Y

N

K

G

G

K

E

S

T

Y

I

V

H

I

I

S

P

K

T

D

M

G

E

K

N

P

G

G

P

P

K

I

L

C

A

T

S

K

R

L

I

Y

L

N

S

K

K

L

L

R

T

G

D

I

I

Q

Q

Y

Y

G

G

D

R

E

E

binding hydrocinnamic acid: F28 (= F11), Y69 (= Y51), V154 (= V137), T236 (≠ A222), G308 (= G281), T309 (= T282), A310 (= A283)
binding pyridoxal-5'-phosphate: R98 (= R80), R188 (= R173), K198 (= K183), Y203 (= Y188), E233 (= E219), T236 (≠ A222), M237 (≠ A223), L262 (= L242), G264 (≠ S244), V265 (≠ I245), T266 (= T246), G308 (= G281), T309 (= T282)

Query Sequence

>353418 FitnessBrowser__Btheta:353418
MKEIDWANLSFGYMKTDYNVRINFRNGAWGELEVSSDEHLNLHMAATCLHYGQEAFEGLK
AFRGKDGKVRIFRLEENAARLQSTCQGILMAELPTERFKEAILKVVKLNERFIPPYETGA
SLYIRPLLIGTSAQVGVHPAEEYMFVVFVTPVGPYFKGGFSTNPYVIIREFDRAAPHGTG
IYKVGGNYAASLRANKKAHDLGYSCEFYLDAKEKKYIDECGAANFFGIKDNTYITPKSSS
ILPSITNKSLMQLAEDMGIKVERRPIPEEELETFEEAGACGTAAVISPIQRIDDLENGKS
YVISKDGKPGPICTKLYNKLRGIQYGDEPDTHGWVTIVE

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