SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_078718069.1 NCBI__GCF_900167125.1:WP_078718069.1 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)

P04181 Ornithine aminotransferase, mitochondrial; Ornithine delta-aminotransferase; Ornithine--oxo-acid aminotransferase; EC 2.6.1.13 from Homo sapiens (Human) (see 8 papers)
53% identity, 99% coverage: 4:397/399 of query aligns to 41:436/439 of P04181

query
sites
P04181

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G51 (= G14) to D: in HOGA; loss of protein stability; loss of ornithine aminotransferase activity; dbSNP:rs11553554
Y55 (= Y18) to H: in HOGA; decreased protein abundance; dbSNP:rs121965037
N89 (= N52) to K: in HOGA; no effect on protein abundance; dbSNP:rs386833602
Q90 (= Q53) to E: in HOGA; mistargeted, accumulates in cytoplasm; dbSNP:rs121965060
C93 (= C56) to F: in HOGA; no effect on protein abundance; dbSNP:rs121965038
Q104 (= Q67) to R: in HOGA; loss of protein stability; loss of ornithine aminotransferase activity; dbSNP:rs386833604
R154 (= R117) to L: in HOGA; no effect on protein abundance; loss of ornithine aminotransferase activity; dbSNP:rs121965039
R180 (= R143) to T: in HOGA; no effect on protein abundance; loss of ornithine aminotransferase activity; dbSNP:rs121965040
A184 (≠ I147) natural variant: Missing (in HOGA; no effect on protein abundance; loss of ornithine aminotransferase activity; dbSNP:rs121965035)
P199 (= P162) to Q: in HOGA; loss of protein stability; loss of ornithine aminotransferase activity; dbSNP:rs267606925
A226 (= A188) to V: in HOGA; loss of protein stability; loss of ornithine aminotransferase activity; dbSNP:rs121965059
P241 (= P203) to L: in HOGA; no effect on protein abundance; dbSNP:rs121965051
Y245 (= Y207) to C: in HOGA; no effect on protein abundance; dbSNP:rs121965046
R250 (= R212) to P: in HOGA; no effect on protein abundance; dbSNP:rs121965052
T267 (= T229) to I: in HOGA; decreased protein abundance; dbSNP:rs386833618
A270 (≠ G232) to P: decreased protein abundance; dbSNP:rs121965041
R271 (= R233) to K: in HOGA; no effect on protein abundance; loss of ornithine aminotransferase activity; dbSNP:rs121965042
K292 (= K254) modified: N6-(pyridoxal phosphate)lysine
E318 (= E280) to K: in HOGA; loss of protein stability; loss of ornithine aminotransferase activity; dbSNP:rs386833621
V332 (= V294) to M: in HOGA; loss of protein stability; loss of ornithine aminotransferase activity; dbSNP:rs121965047
G353 (= G315) to D: in HOGA; decreased protein abundance; dbSNP:rs121965053
G375 (= G337) to A: in HOGA; decreased protein abundance; dbSNP:rs121965045
C394 (= C355) to R: in HOGA; no effect on protein abundance; dbSNP:rs121965054; to Y: in HOGA; loss of protein stability; loss of ornithine aminotransferase activity; dbSNP:rs386833597
L402 (= L363) to P: in HOGA; may affect protein stability; loss of ornithine aminotransferase activity; dbSNP:rs121965043
P417 (= P378) to L: in HOGA; loss of protein stability; loss of ornithine aminotransferase activity; dbSNP:rs121965044
I436 (≠ L397) to N: in HOGA; loss of protein stability; loss of ornithine aminotransferase activity; dbSNP:rs386833598

Sites not aligning to the query:

1:35 modified: transit peptide, Mitochondrion; in renal form
437 L → F: in HOGA; likely benign; no effect on protein stability; no effect on ornithine aminotransferase activity; dbSNP:rs1800456

Q6LFH8 Ornithine aminotransferase; PfOAT; Ornithine--oxo-acid aminotransferase; EC 2.6.1.13 from Plasmodium falciparum (isolate 3D7) (see paper)
51% identity, 98% coverage: 4:393/399 of query aligns to 11:403/414 of Q6LFH8

query
sites
Q6LFH8

Q

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C154 (≠ I147) modified: Disulfide link with 163, Reversible; mutation to S: Severe reduction in catalytic activity. Does not affect TRX1-mediated activation. Severe reduction in catalytic activity and loss of TRX1-mediated activation; when associated with S-163.
C163 (≠ A156) modified: Disulfide link with 154, Reversible; mutation to S: No effect on catalytic activity. Requires higher concentrations of TRX1 for activation. Severe reduction in catalytic activity and loss of TRX1-mediated activation; when associated with S-154.
C316 (≠ I308) mutation to S: About 70% reduction in catalytic activity. Does not affect TRX1-mediated activation.
C350 (≠ L340) mutation to S: About 70% reduction in catalytic activity. Does not affect TRX1-mediated activation.
C390 (≠ V380) mutation to S: About 70% reduction in catalytic activity. Does not affect TRX1-mediated activation.

8ez1B Human ornithine aminotransferase (hoat) co-crystallized with its inactivator 3-amino-4-fluorocyclopentenecarboxylic acid (see paper)
53% identity, 99% coverage: 4:397/399 of query aligns to 4:399/402 of 8ez1B

query
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8ez1B

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G

Q

I

R

I

F

L

M

R

K

N

G

E

L

L

R

M

A

K

I

L

A

P

N

S

P

D

A

V

V

V

R

T

D

A

V

V

R

R

G

G

R

K

G

G

L

L

L

N

A

A

V

I

E

V

L

I

D

K

P

E

S

T

A

K

G

D

-

W

G

D

A

A

R

W

P

K

Y

V

C

C

E

L

R

R

L

L

K

R

E

D

A

N

G

G

L

L

C

A

K

K

E

P

T

T

H

H

E

G

N

D

T

I

I

I

R
|
R

F

F

A

A

P

P

L

L

V

V

I

I

T

K

A

E

E

D

Q

E

V

L

D

R

W

E

A

S

L

I

E

E

R

I

I

I

S

N

S

K

V

T

L

I

binding (1R,3S,4Z)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-4-iminocyclopentane-1-carboxylic acid: Y48 (= Y48), T104 (≠ S104), G105 (= G105), V106 (≠ A106), F140 (= F140), W141 (≠ H141), E198 (= E197), D226 (= D225), I228 (= I227), Q229 (= Q228), K255 (= K254), R376 (= R374)

8ez1A Human ornithine aminotransferase (hoat) co-crystallized with its inactivator 3-amino-4-fluorocyclopentenecarboxylic acid (see paper)
53% identity, 99% coverage: 4:397/399 of query aligns to 4:399/402 of 8ez1A

query
sites
8ez1A

Q

D

D

D

Y

I

I

F

D

E

L

R

E

E

N

Y

R

K

Y

Y

G

G

A

A

Q

H

N

N

Y

Y

K

H

P

P

L

L

D

P

V

V

V

A

L

L

S

E

K

R

G

G

E

K

G

G

V

I

W

Y

V

L

W

W

D

D

V

V

E

E

D

G

N

R

R

K

Y

Y

M

F

D

D

C

F

L

L

S

S

A

S

Y
|
Y

S

S

A

A

V

V

N

N

Q

Q

G

G

H

H

C

C

H

H

P

P

R

K

I

I

V

V

A

N

A

A

L

L

Q

K

E

S

Q

Q

A

V

E

D

R

K

L

L

P

T

L

L

T

T

S

S

R

R

A

A

F

F

R

Y

N

N

D

N

Q

V

L

L

G

G

L

E

L

Y

Y

E

E

E

E

Y

L

I

C

T

R

K

L

L

T

F

N

N

S

Y

H

H

K

K

V

V

L

L

P

P

M

M

N

N

S

T

G
|
G

A
x
V

E

E

A

A

V

G

E

E

T

T

A

A

I

C

K

K

A

L

V

A

R

R

K

K

W

W

G

G

Y

Y

M

T

E

V

K

K

G

G

V

I

P

Q

E

K

N

Y

Q

K

A

A

E

K

I

I

I

V

V

F

C

A

A

A

N

G

N

N

F
|
F

H
x
W

G

G

R

R

T

T

I

L

S

S

I

A

V

I

S

S

F

S

S

S

T

T

D

D

S

P

G

T

A

S

R

Y

A

D

G

G

F

F

G

G

P

P

F

F

T

M

P

P

G

G

F

F

R

D

V

I

I

I

P

P

F

Y

G

N

D

D

A

L

Q

P

A

A

F

L

E

E

Q

R

A

A

I

L

-

Q

T

D

P

P

H

N

T

V

V

A

A

A

L

F

L

M

V

V

E

E

P

P

I

I

Q

Q

G

G

E
|
E

A

A

G

G

V

V

I

V

P

P

P

D

E

P

G

G

Y

Y

L

L

R

M

R

G

V

V

R

R

E

E

L

L

C

C

D

T

T

R

H

H

G

Q

I

V

Q

L

L

F

I

I

L

A

D
|
D

E

E

I
|
I

Q
|
Q

T

T

G

G

L

L

G

A

R

R

T

T

G

G

K

R

L

W

L

L

A

A

E

V

E

D

H

Y

E

E

G

N

I

V

E

R

A

P

D

D

I

I

T

V

L

L

I

L

G

G

K
|
K

A

A

L

L

S

S

G

G

L

L

Y

Y

P

P

V

V

S

S

A

A

V

V

L

L

S

C

N

D

T

D

E

D

V

I

L

M

G

L

I

T

L

I

R

K

P

P

G

G

E

E

H

H

G

G

S

S

T

T

F

Y

G

G

N

N

P

P

L

L

A

G

C

C

A

R

V

V

A

A

R

I

A

A

L

L

N

E

V

V

L

L

V

E

E

E

G

N

L

L

I

A

A

E

N

N

A

A

E

D

L

K

M

L

G

G

Q

I

R

I

F

L

M

R

K

N

G

E

L

L

R

M

A

K

I

L

A

P

N

S

P

D

A

V

V

V

R

T

D

A

V

V

R

R

G

G

R

K

G

G

L

L

L

N

A

A

V

I

E

V

L

I

D

K

P

E

S

T

A

K

G

D

-

W

G

D

A

A

R

W

P

K

Y

V

C

C

E

L

R

R

L

L

K

R

E

D

A

N

G

G

L

L

C

A

K

K

E

P

T

T

H

H

E

G

N

D

T

I

I

I

R
|
R

F

F

A

A

P

P

L

L

V

V

I

I

T

K

A

E

E

D

Q

E

V

L

D

R

W

E

A

S

L

I

E

E

R

I

I

I

S

N

S

K

V

T

L

I

binding (3E,4E)-4-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-iminocyclopent-1-ene-1-carboxylic acid: Y48 (= Y48), G105 (= G105), V106 (≠ A106), F140 (= F140), W141 (≠ H141), E198 (= E197), D226 (= D225), I228 (= I227), Q229 (= Q228), K255 (= K254), R376 (= R374)

7tfpC Human ornithine aminotransferase cocrystallized with its inhibitor, (1s,3s)-3-amino-4-(difluoromethylene)cyclopentane-1-carboxylic acid. (see paper)
53% identity, 99% coverage: 4:397/399 of query aligns to 4:399/402 of 7tfpC

query
sites
7tfpC

Q

D

D

D

Y

I

I

F

D

E

L

R

E

E

N

Y

R

K

Y

Y

G

G

A

A

Q

H

N

N

Y
|
Y

K

H

P

P

L

L

D

P

V

V

V

A

L

L

S

E

K

R

G

G

E

K

G

G

V

I

W

Y

V

L

W

W

D

D

V

V

E

E

D

G

N

R

R

K

Y

Y

M

F

D

D

C

F

L

L

S

S

A

S

Y
|
Y

S

S

A

A

V

V

N

N

Q

Q

G

G

H

H

C

C

H

H

P

P

R

K

I

I

V

V

A

N

A

A

L

L

Q

K

E

S

Q

Q

A

V

E

D

R

K

L

L

P

T

L

L

T

T

S

S

R

R

A

A

F

F

R

Y

N

N

D

N

Q

V

L

L

G

G

L

E

L

Y

Y

E

E

E

E

Y

L

I

C

T

R

K

L

L

T

F

N

N

S

Y

H

H

K

K

V

V

L

L

P

P

M

M

N

N

S

T

G
|
G

A
x
V

E

E

A

A

V

G

E

E

T

T

A

A

I

C

K

K

A

L

V

A

R

R

K

K

W

W

G

G

Y

Y

M

T

E

V

K

K

G

G

V

I

P

Q

E

K

N

Y

Q

K

A

A

E

K

I

I

I

V

V

F

C

A

A

A

N

G

N

N

F
|
F

H
x
W

G

G

R

R

T

T

I

L

S

S

I

A

V

I

S

S

F

S

S

S

T

T

D

D

S

P

G

T

A

S

R

Y

A

D

G

G

F

F

G

G

P

P

F

F

T

M

P

P

G

G

F

F

R

D

V

I

I

I

P

P

F

Y

G

N

D

D

A

L

Q

P

A

A

F

L

E

E

Q

R

A

A

I

L

-

Q

T

D

P

P

H

N

T

V

V

A

A

A

L

F

L

M

V

V

E

E

P

P

I

I

Q

Q

G

G

E
|
E

A

A

G

G

V

V

I

V

P

P

P

D

E

P

G

G

Y

Y

L

L

R

M

R

G

V

V

R

R

E

E

L

L

C

C

D

T

T

R

H

H

G

Q

I

V

Q

L

L

F

I

I

L

A

D
|
D

E

E

I
|
I

Q
|
Q

T

T

G

G

L

L

G

A

R

R

T

T

G

G

K

R

L

W

L

L

A

A

E

V

E

D

H

Y

E

E

G

N

I

V

E

R

A

P

D

D

I

I

T

V

L

L

I

L

G

G

K
|
K

A

A

L

L

S

S

G

G

L

L

Y

Y

P

P

V

V

S

S

A

A

V

V

L

L

S

C

N

D

T

D

E

D

V

I

L

M

G

L

I

T

L

I

R

K

P

P

G

G

E

E

H

H

G

G

S

S

T

T

F

Y

G

G

N

N

P

P

L

L

A

G

C

C

A

R

V

V

A

A

R

I

A

A

L

L

N

E

V

V

L

L

V

E

E

E

G

N

L

L

I

A

A

E

N

N

A

A

E

D

L

K

M

L

G

G

Q

I

R

I

F

L

M

R

K

N

G

E

L

L

R

M

A

K

I

L

A

P

N

S

P

D

A

V

V

V

R

T

D

A

V

V

R

R

G

G

R

K

G

G

L

L

L

N

A

A

V

I

E

V

L

I

D

K

P

E

S

T

A

K

G

D

-

W

G

D

A

A

R

W

P

K

Y

V

C

C

E

L

R

R

L

L

K

R

E

D

A

N

G

G

L

L

C

A

K

K

E

P

T

T

H

H

E

G

N

D

T

I

I

I

R
|
R

F

F

A

A

P

P

L

L

V

V

I

I

T

K

A

E

E

D

Q

E

V

L

D

R

W

E

A

S

L

I

E

E

R

I

I

I

S

N

S

K

V

T

L

I

binding (1S,3S,4S)-3-amino-4-(fluoromethyl)cyclopentane-1-carboxylic acid: Y18 (= Y18), Y48 (= Y48), F140 (= F140), E198 (= E197), K255 (= K254), R376 (= R374)
binding pyridoxal-5'-phosphate: G105 (= G105), V106 (≠ A106), F140 (= F140), W141 (≠ H141), D226 (= D225), I228 (= I227), Q229 (= Q228), K255 (= K254)

7lk0A Ornithine aminotransferase (oat) cocrystallized with its potent inhibitor - (s)-3-amino-4,4-difluorocyclopent-1-enecarboxylic acid (ss-1-148) (see paper)
53% identity, 99% coverage: 4:397/399 of query aligns to 4:399/402 of 7lk0A

query
sites
7lk0A

Q

D

D

D

Y

I

I

F

D

E

L

R

E

E

N

Y

R

K

Y

Y

G

G

A

A

Q

H

N

N

Y
|
Y

K

H

P

P

L

L

D

P

V

V

V

A

L

L

S

E

K

R

G

G

E

K

G

G

V

I

W

Y

V

L

W

W

D

D

V

V

E

E

D

G

N

R

R

K

Y

Y

M

F

D

D

C

F

L

L

S

S

A

S

Y
|
Y

S

S

A

A

V

V

N

N

Q

Q

G

G

H

H

C

C

H

H

P

P

R

K

I

I

V

V

A

N

A

A

L

L

Q

K

E

S

Q

Q

A

V

E

D

R

K

L

L

P

T

L

L

T

T

S

S

R

R

A

A

F

F

R

Y

N

N

D

N

Q

V

L

L

G

G

L

E

L

Y

Y

E

E

E

E

Y

L

I

C

T

R

K

L

L

T

F

N

N

S

Y

H

H

K

K

V

V

L

L

P

P

M

M

N

N

S

T

G
|
G

A
x
V

E

E

A

A

V

G

E

E

T

T

A

A

I

C

K

K

A

L

V

A

R

R

K

K

W

W

G

G

Y

Y

M

T

E

V

K

K

G

G

V

I

P

Q

E

K

N

Y

Q

K

A

A

E

K

I

I

I

V

V

F

C

A

A

A

N

G

N

N

F
|
F

H
x
W

G

G

R

R

T

T

I

L

S

S

I

A

V

I

S

S

F

S

S

S

T

T

D

D

S

P

G

T

A

S

R

Y

A

D

G

G

F

F

G

G

P

P

F

F

T

M

P

P

G

G

F

F

R

D

V

I

I

I

P

P

F

Y

G

N

D

D

A

L

Q

P

A

A

F

L

E

E

Q

R

A

A

I

L

-

Q

T

D

P

P

H

N

T

V

V

A

A

A

L

F

L

M

V

V

E

E

P

P

I

I

Q

Q

G

G

E
|
E

A

A

G

G

V

V

I

V

P

P

P

D

E

P

G

G

Y

Y

L

L

R

M

R

G

V

V

R

R

E

E

L

L

C

C

D

T

T

R

H

H

G

Q

I

V

Q

L

L

F

I

I

L

A

D
|
D

E

E

I
|
I

Q
|
Q

T

T

G

G

L

L

G

A

R

R

T

T

G

G

K

R

L

W

L

L

A

A

E

V

E

D

H

Y

E

E

G

N

I

V

E

R

A

P

D

D

I

I

T

V

L

L

I

L

G

G

K
|
K

A

A

L

L

S

S

G

G

L

L

Y

Y

P

P

V

V

S

S

A

A

V

V

L

L

S

C

N

D

T

D

E

D

V

I

L

M

G

L

I

T

L

I

R

K

P

P

G

G

E

E

H

H

G

G

S

S

T

T

F

Y

G

G

N

N

P

P

L

L

A

G

C

C

A

R

V

V

A

A

R

I

A

A

L

L

N

E

V

V

L

L

V

E

E

E

G

N

L

L

I

A

A

E

N

N

A

A

E

D

L

K

M

L

G

G

Q

I

R

I

F

L

M

R

K

N

G

E

L

L

R

M

A

K

I

L

A

P

N

S

P

D

A

V

V

V

R

T

D

A

V

V

R

R

G

G

R

K

G

G

L

L

L

N

A

A

V

I

E

V

L

I

D

K

P

E

S

T

A

K

G

D

-

W

G

D

A

A

R

W

P

K

Y

V

C

C

E

L

R

R

L

L

K

R

E

D

A

N

G

G

L

L

C

A

K

K

E

P

T

T

H

H

E

G

N

D

T

I

I

I

R

R

F

F

A

A

P

P

L

L

V

V

I

I

T

K

A

E

E

D

Q

E

V

L

D

R

W

E

A

S

L

I

E

E

R

I

I

I

S

N

S

K

V

T

L

I

binding (1R,3S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-oxocyclopentane-1-carboxylic acid: Y18 (= Y18), Y48 (= Y48), G105 (= G105), V106 (≠ A106), F140 (= F140), W141 (≠ H141), E198 (= E197), D226 (= D225), I228 (= I227), Q229 (= Q228), K255 (= K254)

7jx9A The crystal structure of human ornithine aminotransferase with an intermediate bound during inactivation by (1s,3s)-3-amino-4- (hexafluoropropan-2-ylidenyl)-cyclopentane-1-carboxylic acid. (see paper)
53% identity, 99% coverage: 4:397/399 of query aligns to 4:399/402 of 7jx9A

query
sites
7jx9A

Q

D

D

D

Y

I

I

F

D

E

L

R

E

E

N

Y

R

K

Y

Y

G

G

A

A

Q

H

N

N

Y
|
Y

K

H

P

P

L

L

D

P

V

V

V

A

L

L

S

E

K

R

G

G

E

K

G

G

V

I

W

Y

V

L

W

W

D

D

V

V

E

E

D

G

N

R

R

K

Y

Y

M

F

D

D

C

F

L

L

S

S

A

S

Y
|
Y

S

S

A

A

V

V

N

N

Q

Q

G

G

H

H

C

C

H

H

P

P

R

K

I

I

V

V

A

N

A

A

L

L

Q

K

E

S

Q

Q

A

V

E

D

R

K

L

L

P

T

L

L

T

T

S

S

R

R

A

A

F

F

R

Y

N

N

D

N

Q

V

L

L

G

G

L

E

L

Y

Y

E

E

E

E

Y

L

I

C

T

R

K

L

L

T

F

N

N

S

Y

H

H

K

K

V

V

L

L

P

P

M

M

N

N

S

T

G
|
G

A
x
V

E

E

A

A

V

G

E

E

T

T

A

A

I

C

K

K

A

L

V

A

R

R

K

K

W

W

G

G

Y

Y

M

T

E

V

K

K

G

G

V

I

P

Q

E

K

N

Y

Q

K

A

A

E

K

I

I

I

V

V

F

C

A

A

A

N

G

N

N

F
|
F

H
x
W

G

G

R

R

T

T

I

L

S

S

I

A

V

I

S
|
S

F

S

S

S

T

T

D

D

S

P

G

T

A

S

R

Y

A

D

G

G

F

F

G

G

P

P

F
|
F

T
x
M

P
|
P

G

G

F
|
F

R

D

V

I

I

I

P

P

F

Y

G

N

D

D

A

L

Q

P

A

A

F

L

E

E

Q
x
R

A
|
A

I

L

-

Q

T

D

P

P

H

N

T

V

V

A

A

A

L

F

L

M

V

V

E
|
E

P

P

I

I

Q

Q

G

G

E
|
E

A

A

G

G

V

V

I

V

P

P

P

D

E

P

G

G

Y

Y

L

L

R

M

R

G

V

V

R

R

E

E

L

L

C

C

D

T

T

R

H

H

G

Q

I

V

Q

L

L

F

I

I

L

A

D
|
D

E

E

I
|
I

Q
|
Q

T

T

G

G

L

L

G

A

R

R

T

T

G

G

K

R

L

W

L

L

A

A

E

V

E

D

H

Y

E

E

G

N

I

V

E

R

A

P

D

D

I

I

T

V

L

L

I

L

G

G

K
|
K

A

A

L

L

S

S

G

G

L

L

Y

Y

P

P

V

V

S

S

A

A

V

V

L

L

S

C

N

D

T

D

E

D

V

I

L

M

G

L

I

T

L

I

R

K

P

P

G

G

E

E

H

H

G

G

S

S

T
|
T

F

Y

G

G

N

N

P

P

L

L

A

G

C

C

A

R

V

V

A

A

R

I

A

A

L

L

N

E

V

V

L

L

V

E

E

E

G

N

L

L

I

A

A

E

N

N

A

A

E

D

L

K

M

L

G

G

Q

I

R

I

F

L

M

R

K

N

G

E

L

L

R

M

A

K

I

L

A

P

N

S

P

D

A

V

V

V

R

T

D

A

V

V

R

R

G

G

R

K

G

G

L

L

L

N

A

A

V

I

E

V

L

I

D

K

P

E

S

T

A

K

G

D

-

W

G

D

A

A

R

W

P

K

Y

V

C

C

E

L

R

R

L

L

K

R

E

D

A

N

G

G

L

L

C

A

K

K

E

P

T

T

H

H

E

G

N

D

T

I

I

I

R
|
R

F

F

A

A

P

P

L

L

V

V

I

I

T

K

A

E

E

D

Q

E

V

L

D

R

W

E

A

S

L

I

E

E

R

I

I

I

S

N

S

K

V

T

L

I

active site: F140 (= F140), E193 (= E192), D226 (= D225), Q229 (= Q228), K255 (= K254), T285 (= T284), R376 (= R374)
binding (1S,3S,4S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)cyclopentane-1-carboxylic acid: Y18 (= Y18), Y48 (= Y48), G105 (= G105), V106 (≠ A106), F140 (= F140), W141 (≠ H141), E198 (= E197), D226 (= D225), I228 (= I227), Q229 (= Q228), K255 (= K254), R376 (= R374)
binding N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]glycine: S149 (= S149), F163 (= F163), M164 (≠ T164), P165 (= P165), F167 (= F167), R180 (≠ Q180), A181 (= A181)

6v8dA Design, synthesis, and mechanism of fluorine-substituted cyclohexene analogues of gama-aminobutyric acid (gaba) as selective ornithine aminotransferase inactivators
53% identity, 99% coverage: 4:397/399 of query aligns to 4:399/402 of 6v8dA

query
sites
6v8dA

Q

D

D

D

Y

I

I

F

D

E

L

R

E

E

N

Y

R

K

Y

Y

G

G

A

A

Q

H

N

N

Y

Y

K

H

P

P

L

L

D

P

V

V

V

A

L

L

S

E

K

R

G

G

E

K

G

G

V

I

W

Y

V

L

W

W

D

D

V

V

E

E

D

G

N

R

R

K

Y

Y

M

F

D

D

C

F

L

L

S

S

A

S

Y
|
Y

S

S

A

A

V

V

N

N

Q

Q

G

G

H

H

C

C

H

H

P

P

R

K

I

I

V

V

A

N

A

A

L

L

Q

K

E

S

Q

Q

A

V

E

D

R

K

L

L

P

T

L

L

T

T

S

S

R

R

A

A

F

F

R

Y

N

N

D

N

Q

V

L

L

G

G

L

E

L

Y

Y

E

E

E

E

Y

L

I

C

T

R

K

L

L

T

F

N

N

S

Y

H

H

K

K

V

V

L

L

P

P

M

M

N

N

S
x
T

G
|
G

A
x
V

E

E

A

A

V

G

E

E

T

T

A

A

I

C

K

K

A

L

V

A

R

R

K

K

W

W

G

G

Y

Y

M

T

E

V

K

K

G

G

V

I

P

Q

E

K

N

Y

Q

K

A

A

E

K

I

I

I

V

V

F

C

A

A

A

N

G

N

N

F
|
F

H
x
W

G

G

R

R

T

T

I

L

S

S

I

A

V

I

S

S

F

S

S

S

T

T

D

D

S

P

G

T

A

S

R

Y

A

D

G

G

F

F

G

G

P

P

F

F

T

M

P

P

G

G

F

F

R

D

V

I

I

I

P

P

F

Y

G

N

D

D

A

L

Q

P

A

A

F

L

E

E

Q

R

A

A

I

L

-

Q

T

D

P

P

H

N

T

V

V

A

A

A

L

F

L

M

V

V

E
|
E

P

P

I

I

Q

Q

G

G

E

E

A

A

G

G

V

V

I

V

P

P

P

D

E

P

G

G

Y

Y

L

L

R

M

R

G

V

V

R

R

E

E

L

L

C

C

D

T

T

R

H

H

G

Q

I

V

Q

L

L

F

I

I

L

A

D
|
D

E

E

I
|
I

Q
|
Q

T

T

G

G

L

L

G

A

R

R

T

T

G

G

K

R

L

W

L

L

A

A

E

V

E

D

H

Y

E

E

G

N

I

V

E

R

A

P

D

D

I

I

T

V

L

L

I

L

G

G

K
|
K

A

A

L

L

S

S

G

G

L

L

Y

Y

P

P

V

V

S

S

A

A

V

V

L

L

S

C

N

D

T

D

E

D

V

I

L

M

G

L

I

T

L

I

R

K

P

P

G

G

E

E

H

H

G

G

S

S

T
|
T

F

Y

G

G

N

N

P

P

L

L

A

G

C

C

A

R

V

V

A

A

R

I

A

A

L

L

N

E

V

V

L

L

V

E

E

E

G

N

L

L

I

A

A

E

N

N

A

A

E

D

L

K

M

L

G

G

Q

I

R

I

F

L

M

R

K

N

G

E

L

L

R

M

A

K

I

L

A

P

N

S

P

D

A

V

V

V

R

T

D

A

V

V

R

R

G

G

R

K

G

G

L

L

L

N

A

A

V

I

E

V

L

I

D

K

P

E

S

T

A

K

G

D

-

W

G

D

A

A

R

W

P

K

Y

V

C

C

E

L

R

R

L

L

K

R

E

D

A

N

G

G

L

L

C

A

K

K

E

P

T

T

H

H

E

G

N

D

T

I

I

I

R
|
R

F

F

A

A

P

P

L

L

V

V

I

I

T

K

A

E

E

D

Q

E

V

L

D

R

W

E

A

S

L

I

E

E

R

I

I

I

S

N

S

K

V

T

L

I

active site: F140 (= F140), E193 (= E192), D226 (= D225), Q229 (= Q228), K255 (= K254), T285 (= T284), R376 (= R374)
binding (3Z)-3-iminocyclohex-1-ene-1-carboxylic acid: Y48 (= Y48), K255 (= K254)
binding pyridoxal-5'-phosphate: T104 (≠ S104), G105 (= G105), V106 (≠ A106), W141 (≠ H141), D226 (= D225), I228 (= I227), Q229 (= Q228), K255 (= K254)

2canA Human ornithine aminotransferase complexed with l-canaline (see paper)
53% identity, 99% coverage: 4:397/399 of query aligns to 4:399/402 of 2canA

query
sites
2canA

Q

D

D

D

Y

I

I

F

D

E

L

R

E

E

N

Y

R

K

Y

Y

G

G

A

A

Q

H

N

N

Y
|
Y

K

H

P

P

L

L

D

P

V

V

V

A

L

L

S

E

K

R

G

G

E

K

G

G

V

I

W

Y

V

L

W

W

D

D

V

V

E

E

D

G

N

R

R

K

Y

Y

M

F

D

D

C

F

L

L

S

S

A

S

Y

Y

S

S

A

A

V

V

N

N

Q

Q

G

G

H

H

C

C

H

H

P

P

R

K

I

I

V

V

A

N

A

A

L

L

Q

K

E

S

Q

Q

A

V

E

D

R

K

L

L

P

T

L

L

T

T

S

S

R

R

A

A

F

F

R

Y

N

N

D

N

Q

V

L

L

G

G

L

E

L

Y

Y

E

E

E

E

Y

L

I

C

T

R

K

L

L

T

F

N

N

S

Y

H

H

K

K

V

V

L

L

P

P

M

M

N

N

S

T

G
|
G

A
x
V

E

E

A

A

V

G

E

E

T

T

A

A

I

C

K

K

A

L

V

A

R

R

K

K

W

W

G

G

Y

Y

M

T

E

V

K

K

G

G

V

I

P

Q

E

K

N

Y

Q

K

A

A

E

K

I

I

I

V

V

F

C

A

A

A

N

G

N

N

F
|
F

H
x
W

G

G

R
|
R

T

T

I

L

S

S

I

A

V

I

S

S

F

S

S

S

T

T

D

D

S

P

G

T

A

S

R

Y

A

D

G

G

F

F

G

G

P

P

F

F

T

M

P

P

G

G

F

F

R

D

V

I

I

I

P

P

F

Y

G

N

D

D

A

L

Q

P

A

A

F

L

E

E

Q

R

A

A

I

L

-

Q

T

D

P

P

H

N

T

V

V

A

A

A

L

F

L

M

V

V

E
|
E

P

P

I

I

Q

Q

G

G

E

E

A

A

G

G

V

V

I

V

P

P

P

D

E

P

G

G

Y

Y

L

L

R

M

R

G

V

V

R

R

E

E

L

L

C

C

D

T

T

R

H

H

G

Q

I

V

Q

L

L

F

I

I

L

A

D
|
D

E

E

I
|
I

Q
|
Q

T

T

G

G

L

L

G

A

R

R

T

T

G

G

K

R

L

W

L

L

A

A

E

V

E

D

H

Y

E

E

G

N

I

V

E

R

A

P

D

D

I

I

T

V

L

L

I

L

G

G

K
|
K

A

A

L

L

S

S

G

G

L

L

Y

Y

P

P

V

V

S

S

A

A

V

V

L

L

S

C

N

D

T

D

E

D

V

I

L

M

G

L

I

T

L

I

R

K

P

P

G

G

E

E

H

H

G
|
G

S
|
S

T
|
T

F

Y

G

G

N

N

P

P

L

L

A

G

C

C

A

R

V

V

A

A

R

I

A

A

L

L

N

E

V

V

L

L

V

E

E

E

G

N

L

L

I

A

A

E

N

N

A

A

E

D

L

K

M

L

G

G

Q

I

R

I

F

L

M

R

K

N

G

E

L

L

R

M

A

K

I

L

A

P

N

S

P

D

A

V

V

V

R

T

D

A

V

V

R

R

G

G

R

K

G

G

L

L

L

N

A

A

V

I

E

V

L

I

D

K

P

E

S

T

A

K

G

D

-

W

G

D

A

A

R

W

P

K

Y

V

C

C

E

L

R

R

L

L

K

R

E

D

A

N

G

G

L

L

C

A

K

K

E

P

T

T

H

H

E

G

N

D

T

I

I

I

R
|
R

F

F

A

A

P

P

L

L

V

V

I

I

T

K

A

E

E

D

Q

E

V

L

D

R

W

E

A

S

L

I

E

E

R

I

I

I

S

N

S

K

V

T

L

I

active site: F140 (= F140), E193 (= E192), D226 (= D225), Q229 (= Q228), K255 (= K254), T285 (= T284), R376 (= R374)
binding canaline: Y18 (= Y18), F140 (= F140), R143 (= R143), G283 (= G282), S284 (= S283)
binding pyridoxal-5'-phosphate: G105 (= G105), V106 (≠ A106), F140 (= F140), W141 (≠ H141), D226 (= D225), I228 (= I227), Q229 (= Q228), K255 (= K254)

1gbnB Human ornithine aminotransferase complexed with the neurotoxin gabaculine (see paper)
53% identity, 99% coverage: 4:397/399 of query aligns to 4:399/402 of 1gbnB

query
sites
1gbnB

Q

D

D

D

Y

I

I

F

D

E

L

R

E

E

N

Y

R

K

Y

Y

G

G

A

A

Q

H

N

N

Y
|
Y

K

H

P

P

L

L

D

P

V

V

V

A

L

L

S

E

K

R

G

G

E

K

G

G

V

I

W

Y

V

L

W

W

D

D

V

V

E

E

D

G

N

R

R

K

Y

Y

M

F

D

D

C

F

L

L

S

S

A

S

Y
|
Y

S

S

A

A

V

V

N

N

Q

Q

G

G

H

H

C

C

H

H

P

P

R

K

I

I

V

V

A

N

A

A

L

L

Q

K

E

S

Q

Q

A

V

E

D

R

K

L

L

P

T

L

L

T

T

S

S

R

R

A

A

F

F

R

Y

N

N

D

N

Q

V

L

L

G

G

L

E

L

Y

Y

E

E

E

E

Y

L

I

C

T

R

K

L

L

T

F

N

N

S

Y

H

H

K

K

V

V

L

L

P

P

M

M

N

N

S

T

G
|
G

A
x
V

E

E

A

A

V

G

E

E

T

T

A

A

I

C

K

K

A

L

V

A

R

R

K

K

W

W

G

G

Y

Y

M

T

E

V

K

K

G

G

V

I

P

Q

E

K

N

Y

Q

K

A

A

E

K

I

I

I

V

V

F

C

A

A

A

N

G

N

N

F
|
F

H
x
W

G

G

R

R

T

T

I

L

S

S

I

A

V

I

S

S

F

S

S

S

T

T

D

D

S

P

G

T

A

S

R

Y

A

D

G

G

F

F

G

G

P

P

F

F

T

M

P

P

G

G

F

F

R

D

V

I

I

I

P

P

F

Y

G

N

D

D

A

L

Q

P

A

A

F

L

E

E

Q

R

A

A

I

L

-

Q

T

D

P

P

H

N

T

V

V

A

A

A

L

F

L

M

V

V

E
|
E

P

P

I

I

Q

Q

G

G

E
|
E

A

A

G

G

V

V

I

V

P

P

P

D

E

P

G

G

Y

Y

L

L

R

M

R

G

V

V

R

R

E

E

L

L

C

C

D

T

T

R

H

H

G

Q

I

V

Q

L

L

F

I

I

L

A

D
|
D

E

E

I
|
I

Q
|
Q

T

T

G

G

L

L

G

A

R

R

T

T

G

G

K

R

L

W

L

L

A

A

E

V

E

D

H

Y

E

E

G

N

I

V

E

R

A

P

D

D

I

I

T

V

L

L

I

L

G

G

K
|
K

A

A

L

L

S

S

G

G

L

L

Y

Y

P

P

V

V

S

S

A

A

V

V

L

L

S

C

N

D

T

D

E

D

V

I

L

M

G

L

I

T

L

I

R

K

P

P

G

G

E

E

H

H

G

G

S

S

T
|
T

F

Y

G

G

N

N

P

P

L

L

A

G

C

C

A

R

V

V

A

A

R

I

A

A

L

L

N

E

V

V

L

L

V

E

E

E

G

N

L

L

I

A

A

E

N

N

A

A

E

D

L

K

M

L

G

G

Q

I

R

I

F

L

M

R

K

N

G

E

L

L

R

M

A

K

I

L

A

P

N

S

P

D

A

V

V

V

R

T

D

A

V

V

R

R

G

G

R

K

G

G

L

L

L

N

A

A

V

I

E

V

L

I

D

K

P

E

S

T

A

K

G

D

-

W

G

D

A

A

R

W

P

K

Y

V

C

C

E

L

R

R

L

L

K

R

E

D

A

N

G

G

L

L

C

A

K

K

E

P

T

T

H

H

E

G

N

D

T

I

I

I

R
|
R

F

F

A

A

P

P

L

L

V

V

I

I

T

K

A

E

E

D

Q

E

V

L

D

R

W

E

A

S

L

I

E

E

R

I

I

I

S

N

S

K

V

T

L

I

active site: F140 (= F140), E193 (= E192), D226 (= D225), Q229 (= Q228), K255 (= K254), T285 (= T284), R376 (= R374)
binding gabaculine: Y18 (= Y18), Y48 (= Y48), F140 (= F140), E198 (= E197), K255 (= K254)
binding pyridoxal-5'-phosphate: G105 (= G105), V106 (≠ A106), F140 (= F140), W141 (≠ H141), D226 (= D225), I228 (= I227), K255 (= K254)

1gbnA Human ornithine aminotransferase complexed with the neurotoxin gabaculine (see paper)
53% identity, 99% coverage: 4:397/399 of query aligns to 4:399/402 of 1gbnA

query
sites
1gbnA

Q

D

D

D

Y

I

I

F

D

E

L

R

E

E

N

Y

R

K

Y

Y

G

G

A

A

Q

H

N

N

Y
|
Y

K

H

P

P

L

L

D

P

V

V

V

A

L

L

S

E

K

R

G

G

E

K

G

G

V

I

W

Y

V

L

W

W

D

D

V

V

E

E

D

G

N

R

R

K

Y

Y

M

F

D

D

C

F

L

L

S

S

A

S

Y
|
Y

S

S

A

A

V

V

N

N

Q

Q

G

G

H

H

C

C

H

H

P

P

R

K

I

I

V

V

A

N

A

A

L

L

Q

K

E

S

Q

Q

A

V

E

D

R

K

L

L

P

T

L

L

T

T

S

S

R

R

A

A

F

F

R

Y

N

N

D

N

Q

V

L

L

G

G

L

E

L

Y

Y

E

E

E

E

Y

L

I

C

T

R

K

L

L

T

F

N

N

S

Y

H

H

K

K

V

V

L

L

P

P

M

M

N

N

S

T

G
|
G

A
x
V

E

E

A

A

V

G

E

E

T

T

A

A

I

C

K

K

A

L

V

A

R

R

K

K

W

W

G

G

Y

Y

M

T

E

V

K

K

G

G

V

I

P

Q

E

K

N

Y

Q

K

A

A

E

K

I

I

I

V

V

F

C

A

A

A

N

G

N

N

F
|
F

H
x
W

G

G

R

R

T

T

I

L

S

S

I

A

V

I

S

S

F

S

S

S

T

T

D

D

S

P

G

T

A

S

R

Y

A

D

G

G

F

F

G

G

P

P

F

F

T

M

P

P

G

G

F

F

R

D

V

I

I

I

P

P

F

Y

G

N

D

D

A

L

Q

P

A

A

F

L

E

E

Q

R

A

A

I

L

-

Q

T

D

P

P

H

N

T

V

V

A

A

A

L

F

L

M

V

V

E
|
E

P

P

I

I

Q

Q

G

G

E
|
E

A

A

G

G

V

V

I

V

P

P

P

D

E

P

G

G

Y

Y

L

L

R

M

R

G

V

V

R

R

E

E

L

L

C

C

D

T

T

R

H

H

G

Q

I

V

Q

L

L

F

I

I

L

A

D
|
D

E

E

I
|
I

Q
|
Q

T

T

G

G

L

L

G

A

R

R

T

T

G

G

K

R

L

W

L

L

A

A

E

V

E

D

H

Y

E

E

G

N

I

V

E

R

A

P

D

D

I

I

T

V

L

L

I

L

G

G

K
|
K

A

A

L

L

S

S

G

G

L

L

Y

Y

P

P

V

V

S

S

A

A

V

V

L

L

S

C

N

D

T

D

E

D

V

I

L

M

G

L

I

T

L

I

R

K

P

P

G

G

E

E

H

H

G

G

S

S

T
|
T

F

Y

G

G

N

N

P

P

L

L

A

G

C

C

A

R

V

V

A

A

R

I

A

A

L

L

N

E

V

V

L

L

V

E

E

E

G

N

L

L

I

A

A

E

N

N

A

A

E

D

L

K

M

L

G

G

Q

I

R

I

F

L

M

R

K

N

G

E

L

L

R

M

A

K

I

L

A

P

N

S

P

D

A

V

V

V

R

T

D

A

V

V

R

R

G

G

R

K

G

G

L

L

L

N

A

A

V

I

E

V

L

I

D

K

P

E

S

T

A

K

G

D

-

W

G

D

A

A

R

W

P

K

Y

V

C

C

E

L

R

R

L

L

K

R

E

D

A

N

G

G

L

L

C

A

K

K

E

P

T

T

H

H

E

G

N

D

T

I

I

I

R
|
R

F

F

A

A

P

P

L

L

V

V

I

I

T

K

A

E

E

D

Q

E

V

L

D

R

W

E

A

S

L

I

E

E

R

I

I

I

S

N

S

K

V

T

L

I

active site: F140 (= F140), E193 (= E192), D226 (= D225), Q229 (= Q228), K255 (= K254), T285 (= T284), R376 (= R374)
binding 3-aminobenzoic acid: Y18 (= Y18), Y48 (= Y48), E198 (= E197), K255 (= K254)
binding pyridoxal-5'-phosphate: G105 (= G105), V106 (≠ A106), F140 (= F140), W141 (≠ H141), D226 (= D225), I228 (= I227), K255 (= K254)

7ta0A Human ornithine aminotransferase (hoat) soaked with 5-aminovaleric acid (see paper)
53% identity, 99% coverage: 4:397/399 of query aligns to 5:400/403 of 7ta0A

query
sites
7ta0A

Q

D

D

D

Y

I

I

F

D

E

L

R

E

E

N

Y

R

K

Y

Y

G

G

A

A

Q

H

N

N