SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_012565785.1 NCBI__GCF_000016185.1:WP_012565785.1 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)
47% identity, 95% coverage: 15:405/412 of query aligns to 47:439/439 of P04181

query
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P04181

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G51 (≠ C19) to D: in HOGA; loss of protein stability; loss of ornithine aminotransferase activity; dbSNP:rs11553554
Y55 (= Y23) to H: in HOGA; decreased protein abundance; dbSNP:rs121965037
N89 (= N57) to K: in HOGA; no effect on protein abundance; dbSNP:rs386833602
Q90 (≠ V58) to E: in HOGA; mistargeted, accumulates in cytoplasm; dbSNP:rs121965060
C93 (≠ G61) to F: in HOGA; no effect on protein abundance; dbSNP:rs121965038
Q104 (= Q72) to R: in HOGA; loss of protein stability; loss of ornithine aminotransferase activity; dbSNP:rs386833604
R154 (= R122) to L: in HOGA; no effect on protein abundance; loss of ornithine aminotransferase activity; dbSNP:rs121965039
R180 (= R148) to T: in HOGA; no effect on protein abundance; loss of ornithine aminotransferase activity; dbSNP:rs121965040
A184 (≠ I152) natural variant: Missing (in HOGA; no effect on protein abundance; loss of ornithine aminotransferase activity; dbSNP:rs121965035)
P199 (= P167) to Q: in HOGA; loss of protein stability; loss of ornithine aminotransferase activity; dbSNP:rs267606925
A226 (= A193) to V: in HOGA; loss of protein stability; loss of ornithine aminotransferase activity; dbSNP:rs121965059
P241 (= P208) to L: in HOGA; no effect on protein abundance; dbSNP:rs121965051
Y245 (= Y212) to C: in HOGA; no effect on protein abundance; dbSNP:rs121965046
R250 (= R217) to P: in HOGA; no effect on protein abundance; dbSNP:rs121965052
T267 (≠ S234) to I: in HOGA; decreased protein abundance; dbSNP:rs386833618
A270 (≠ G237) to P: decreased protein abundance; dbSNP:rs121965041
R271 (= R238) to K: in HOGA; no effect on protein abundance; loss of ornithine aminotransferase activity; dbSNP:rs121965042
K292 (= K259) modified: N6-(pyridoxal phosphate)lysine
E318 (≠ N285) to K: in HOGA; loss of protein stability; loss of ornithine aminotransferase activity; dbSNP:rs386833621
V332 (= V299) to M: in HOGA; loss of protein stability; loss of ornithine aminotransferase activity; dbSNP:rs121965047
G353 (= G320) to D: in HOGA; decreased protein abundance; dbSNP:rs121965053
G375 (= G342) to A: in HOGA; decreased protein abundance; dbSNP:rs121965045
C394 (= C360) 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 (≠ V368) to P: in HOGA; may affect protein stability; loss of ornithine aminotransferase activity; dbSNP:rs121965043
P417 (= P383) to L: in HOGA; loss of protein stability; loss of ornithine aminotransferase activity; dbSNP:rs121965044
I436 (≠ L402) to N: in HOGA; loss of protein stability; loss of ornithine aminotransferase activity; dbSNP:rs386833598
L437 (≠ A403) to F: in HOGA; likely benign; no effect on protein stability; no effect on ornithine aminotransferase activity; dbSNP:rs1800456

Sites not aligning to the query:

1:35 modified: transit peptide, Mitochondrion; in renal form

7ta0A Human ornithine aminotransferase (hoat) soaked with 5-aminovaleric acid (see paper)
47% identity, 95% coverage: 15:405/412 of query aligns to 11:403/403 of 7ta0A

query
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7ta0A

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binding 5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid: Y19 (= Y23), Y49 (= Y53), G106 (= G110), V107 (≠ A111), F141 (= F145), W142 (≠ H146), D227 (= D230), I229 (≠ V232), Q230 (= Q233), K256 (= K259), S285 (= S288), T286 (= T289)

8ez1B Human ornithine aminotransferase (hoat) co-crystallized with its inactivator 3-amino-4-fluorocyclopentenecarboxylic acid (see paper)
47% identity, 95% coverage: 15:405/412 of query aligns to 10:402/402 of 8ez1B

query
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D

K

P

E

A

T

R

K

-

D

V

W

S

D

A

A

R

W

A

K

V

V

C

C

E

L

E

R

L

L

M

R

R

D

R

N

G

G

V

L

L

L

S

A

K

K

E

P

T

T

H

H

E

G

T

D

V

I

I

I

R
|
R

L

F

A

A

P

P

L

L

V

V

I

I

D

K

R

E

E

D

T

E

L

L

D

R

H

E

G

S

I

I

D

E

R

I

L

I

E

N

E

K

A

T

L

I

A

L

A

S

L

F

binding (1R,3S,4Z)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-4-iminocyclopentane-1-carboxylic acid: Y48 (= Y53), T104 (= T109), G105 (= G110), V106 (≠ A111), F140 (= F145), W141 (≠ H146), E198 (= E202), D226 (= D230), I228 (≠ V232), Q229 (= Q233), K255 (= K259), R376 (= R379)

8ez1A Human ornithine aminotransferase (hoat) co-crystallized with its inactivator 3-amino-4-fluorocyclopentenecarboxylic acid (see paper)
47% identity, 95% coverage: 15:405/412 of query aligns to 10:402/402 of 8ez1A

query
sites
8ez1A

E

E

A

Y

R

K

W

Y

C

G

A

A

R

H

N

N

Y

Y

R

H

P

P

L

L

P

P

V

V

V

A

I

L

S

E

R

R

A

G

K

K

G

G

V

I

W

Y

L

L

W

W

D

D

S

V

D

E

G

G

R

R

R

K

Y

Y

L

F

D

D

M

F

M

L

S

S

A

S

Y
|
Y

S

S

A

A

V

V

N

N

V

Q

G

G

H

H

G

C

H

H

P

P

R

K

V

I

L

V

D

N

A

A

L

L

Q

K

Q

S

Q

Q

A

V

G

D

R

K

V

L

A

T

V

L

V

T

S

S

R

R

A

A

F

F

H

Y

T

N

D

N

R

V

L

L

G

G

P

E

F

Y

L

E

A

E

R

Y

L

I

C

T

A

K

L

L

A

F

G

N

L

Y

D

H

A

K

A

V

C

L

P

P

M

M

N

N

T

T

G
|
G

A
x
V

E

E

A

A

V

G

E

E

T

T

A

A

I

C

K

K

A

L

A

A

R

R

R

K

W

W

G

G

H

Y

R

T

V

V

K

K

G

G

I

I

P

Q

D

K

G

Y

H

K

A

A

E

K

I

I

I

V

V

F

A

A

E

A

G

G

N

N

F
|
F

H
x
W

G

G

R

R

T

T

T

L

T

S

I

A

V

I

G

S

F

S

S

S

S

T

E

D

A

P

D

T

Y

S

R

Y

D

D

G

G

F

F

G

G

P

P

F

F

A

M

P

P

G

G

F

F

R

D

A

I

V

I

P

P

F

Y

G

N

D

D

A

L

A

P

A

A

V

L

E

E

A

R

A

A

I

L

-

Q

G

D

P

P

H

N

T

V

A

A

V

F

L

M

V

V

E

E

P

P

I

I

Q

Q

G

G

E
|
E

A

A

G

G

I

V

V

V

P

P

P

D

G

P

G

G

Y

Y

L

L

R

M

R

G

L

V

R

R

E

E

I

L

C

C

D

T

R

R

H

H

G

Q

V

V

L

L

L

F

I

I

L

A

D
|
D

E

E

V
x
I

Q
|
Q

S

T

G

G

L

L

G

A

R

R

T

T

G

G

A

R

W

W

F

L

A

A

F

V

E

D

H

Y

E

E

G

N

I

V

R

R

P

P

D

D

G

I

L

V

C

L

L

L

G

G

K
|
K

A

A

L

L

G

S

G

G

V

L

M

Y

P

P

V

V

S

S

A

A

F

V

V

L

A

C

R

D

G

D

L

I

I

M

D

L

M

T

F

I

E

K

P

P

G

G

N

E

H

H

G

G

S

S

T

T

F

Y

G

G

N

N

P

P

L

L

A

G

A

C

A

R

V

V

G

A

E

I

A

A

L

L

A

E

V

V

I

L

E

E

G

N

L

L

V

A

A

E

R

N

S

A

A

D

E

K

L

L

G

G

A

I

H

I

L

L

M

R

E

N

R

E

L

L

R

M

R

K

I

L

D

P

S

S

P

D

L

V

V

V

R

T

E

A

V

V

R

R

G

G

R

K

G

G

L

L

W

L

V

N

G

A

V

I

E

V

I

I

D

K

P

E

A

T

R

K

-

D

V

W

S

D

A

A

R

W

A

K

V

V

C

C

E

L

E

R

L

L

M

R

R

D

R

N

G

G

V

L

L

L

S

A

K

K

E

P

T

T

H

H

E

G

T

D

V

I

I

I

R
|
R

L

F

A

A

P

P

L

L

V

V

I

I

D

K

R

E

E

D

T

E

L

L

D

R

H

E

G

S

I

I

D

E

R

I

L

I

E

N

E

K

A

T

L

I

A

L

A

S

L

F

binding (3E,4E)-4-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-iminocyclopent-1-ene-1-carboxylic acid: Y48 (= Y53), G105 (= G110), V106 (≠ A111), F140 (= F145), W141 (≠ H146), E198 (= E202), D226 (= D230), I228 (≠ V232), Q229 (= Q233), K255 (= K259), R376 (= R379)

7tfpC Human ornithine aminotransferase cocrystallized with its inhibitor, (1s,3s)-3-amino-4-(difluoromethylene)cyclopentane-1-carboxylic acid. (see paper)
47% identity, 95% coverage: 15:405/412 of query aligns to 10:402/402 of 7tfpC

query
sites
7tfpC

E

E

A

Y

R

K

W

Y

C

G

A

A

R

H

N

N

Y
|
Y

R

H

P

P

L

L

P

P

V

V

V

A

I

L

S

E

R

R

A

G

K

K

G

G

V

I

W

Y

L

L

W

W

D

D

S

V

D

E

G

G

R

R

R

K

Y

Y

L

F

D

D

M

F

M

L

S

S

A

S

Y
|
Y

S

S

A

A

V

V

N

N

V

Q

G

G

H

H

G

C

H

H

P

P

R

K

V

I

L

V

D

N

A

A

L

L

Q

K

Q

S

Q

Q

A

V

G

D

R

K

V

L

A

T

V

L

V

T

S

S

R

R

A

A

F

F

H

Y

T

N

D

N

R

V

L

L

G

G

P

E

F

Y

L

E

A

E

R

Y

L

I

C

T

A

K

L

L

A

F

G

N

L

Y

D

H

A

K

A

V

C

L

P

P

M

M

N

N

T

T

G
|
G

A
x
V

E

E

A

A

V

G

E

E

T

T

A

A

I

C

K

K

A

L

A

A

R

R

R

K

W

W

G

G

H

Y

R

T

V

V

K

K

G

G

I

I

P

Q

D

K

G

Y

H

K

A

A

E

K

I

I

I

V

V

F

A

A

E

A

G

G

N

N

F
|
F

H
x
W

G

G

R

R

T

T

T

L

T

S

I

A

V

I

G

S

F

S

S

S

S

T

E

D

A

P

D

T

Y

S

R

Y

D

D

G

G

F

F

G

G

P

P

F

F

A

M

P

P

G

G

F

F

R

D

A

I

V

I

P

P

F

Y

G

N

D

D

A

L

A

P

A

A

V

L

E

E

A

R

A

A

I

L

-

Q

G

D

P

P

H

N

T

V

A

A

V

F

L

M

V

V

E

E

P

P

I

I

Q

Q

G

G

E
|
E

A

A

G

G

I

V

V

V

P

P

P

D

G

P

G

G

Y

Y

L

L

R

M

R

G

L

V

R

R

E

E

I

L

C

C

D

T

R

R

H

H

G

Q

V

V

L

L

L

F

I

I

L

A

D
|
D

E

E

V
x
I

Q
|
Q

S

T

G

G

L

L

G

A

R

R

T

T

G

G

A

R

W

W

F

L

A

A

F

V

E

D

H

Y

E

E

G

N

I

V

R

R

P

P

D

D

G

I

L

V

C

L

L

L

G

G

K
|
K

A

A

L

L

G

S

G

G

V

L

M

Y

P

P

V

V

S

S

A

A

F

V

V

L

A

C

R

D

G

D

L

I

I

M

D

L

M

T

F

I

E

K

P

P

G

G

N

E

H

H

G

G

S

S

T

T

F

Y

G

G

N

N

P

P

L

L

A

G

A

C

A

R

V

V

G

A

E

I

A

A

L

L

A

E

V

V

I

L

E

E

G

N

L

L

V

A

A

E

R

N

S

A

A

D

E

K

L

L

G

G

A

I

H

I

L

L

M

R

E

N

R

E

L

L

R

M

R

K

I

L

D

P

S

S

P

D

L

V

V

V

R

T

E

A

V

V

R

R

G

G

R

K

G

G

L

L

W

L

V

N

G

A

V

I

E

V

I

I

D

K

P

E

A

T

R

K

-

D

V

W

S

D

A

A

R

W

A

K

V

V

C

C

E

L

E

R

L

L

M

R

R

D

R

N

G

G

V

L

L

L

S

A

K

K

E

P

T

T

H

H

E

G

T

D

V

I

I

I

R
|
R

L

F

A

A

P

P

L

L

V

V

I

I

D

K

R

E

E

D

T

E

L

L

D

R

H

E

G

S

I

I

D

E

R

I

L

I

E

N

E

K

A

T

L

I

A

L

A

S

L

F

binding (1S,3S,4S)-3-amino-4-(fluoromethyl)cyclopentane-1-carboxylic acid: Y18 (= Y23), Y48 (= Y53), F140 (= F145), E198 (= E202), K255 (= K259), R376 (= R379)
binding pyridoxal-5'-phosphate: G105 (= G110), V106 (≠ A111), F140 (= F145), W141 (≠ H146), D226 (= D230), I228 (≠ V232), Q229 (= Q233), K255 (= K259)

7lk0A Ornithine aminotransferase (oat) cocrystallized with its potent inhibitor - (s)-3-amino-4,4-difluorocyclopent-1-enecarboxylic acid (ss-1-148) (see paper)
47% identity, 95% coverage: 15:405/412 of query aligns to 10:402/402 of 7lk0A

query
sites
7lk0A

E

E

A

Y

R

K

W

Y

C

G

A

A

R

H

N

N

Y
|
Y

R

H

P

P

L

L

P

P

V

V

V

A

I

L

S

E

R

R

A

G

K

K

G

G

V

I

W

Y

L

L

W

W

D

D

S

V

D

E

G

G

R

R

R

K

Y

Y

L

F

D

D

M

F

M

L

S

S

A

S

Y
|
Y

S

S

A

A

V

V

N

N

V

Q

G

G

H

H

G

C

H

H

P

P

R

K

V

I

L

V

D

N

A

A

L

L

Q

K

Q

S

Q

Q

A

V

G

D

R

K

V

L

A

T

V

L

V

T

S

S

R

R

A

A

F

F

H

Y

T

N

D

N

R

V

L

L

G

G

P

E

F

Y

L

E

A

E

R

Y

L

I

C

T

A

K

L

L

A

F

G

N

L

Y

D

H

A

K

A

V

C

L

P

P

M

M

N

N

T

T

G
|
G

A
x
V

E

E

A

A

V

G

E

E

T

T

A

A

I

C

K

K

A

L

A

A

R

R

R

K

W

W

G

G

H

Y

R

T

V

V

K

K

G

G

I

I

P

Q

D

K

G

Y

H

K

A

A

E

K

I

I

I

V

V

F

A

A

E

A

G

G

N

N

F
|
F

H
x
W

G

G

R

R

T

T

T

L

T

S

I

A

V

I

G

S

F

S

S

S

S

T

E

D

A

P

D

T

Y

S

R

Y

D

D

G

G

F

F

G

G

P

P

F

F

A

M

P

P

G

G

F

F

R

D

A

I

V

I

P

P

F

Y

G

N

D

D

A

L

A

P

A

A

V

L

E

E

A

R

A

A

I

L

-

Q

G

D

P

P

H

N

T

V

A

A

V

F

L

M

V

V

E

E

P

P

I

I

Q

Q

G

G

E
|
E

A

A

G

G

I

V

V

V

P

P

P

D

G

P

G

G

Y

Y

L

L

R

M

R

G

L

V

R

R

E

E

I

L

C

C

D

T

R

R

H

H

G

Q

V

V

L

L

L

F

I

I

L

A

D
|
D

E

E

V
x
I

Q
|
Q

S

T

G

G

L

L

G

A

R

R

T

T

G

G

A

R

W

W

F

L

A

A

F

V

E

D

H

Y

E

E

G

N

I

V

R

R

P

P

D

D

G

I

L

V

C

L

L

L

G

G

K
|
K

A

A

L

L

G

S

G

G

V

L

M

Y

P

P

V

V

S

S

A

A

F

V

V

L

A

C

R

D

G

D

L

I

I

M

D

L

M

T

F

I

E

K

P

P

G

G

N

E

H

H

G

G

S

S

T

T

F

Y

G

G

N

N

P

P

L

L

A

G

A

C

A

R

V

V

G

A

E

I

A

A

L

L

A

E

V

V

I

L

E

E

G

N

L

L

V

A

A

E

R

N

S

A

A

D

E

K

L

L

G

G

A

I

H

I

L

L

M

R

E

N

R

E

L

L

R

M

R

K

I

L

D

P

S

S

P

D

L

V

V

V

R

T

E

A

V

V

R

R

G

G

R

K

G

G

L

L

W

L

V

N

G

A

V

I

E

V

I

I

D

K

P

E

A

T

R

K

-

D

V

W

S

D

A

A

R

W

A

K

V

V

C

C

E

L

E

R

L

L

M

R

R

D

R

N

G

G

V

L

L

L

S

A

K

K

E

P

T

T

H

H

E

G

T

D

V

I

I

I

R

R

L

F

A

A

P

P

L

L

V

V

I

I

D

K

R

E

E

D

T

E

L

L

D

R

H

E

G

S

I

I

D

E

R

I

L

I

E

N

E

K

A

T

L

I

A

L

A

S

L

F

binding (1R,3S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-oxocyclopentane-1-carboxylic acid: Y18 (= Y23), Y48 (= Y53), G105 (= G110), V106 (≠ A111), F140 (= F145), W141 (≠ H146), E198 (= E202), D226 (= D230), I228 (≠ V232), Q229 (= Q233), K255 (= K259)

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)
47% identity, 95% coverage: 15:405/412 of query aligns to 10:402/402 of 7jx9A

query
sites
7jx9A

E

E

A

Y

R

K

W

Y

C

G

A

A

R

H

N

N

Y
|
Y

R

H

P

P

L

L

P

P

V

V

V

A

I

L

S

E

R

R

A

G

K

K

G

G

V

I

W

Y

L

L

W

W

D

D

S

V

D

E

G

G

R

R

R

K

Y

Y

L

F

D

D

M

F

M

L

S

S

A

S

Y
|
Y

S

S

A

A

V

V

N

N

V

Q

G

G

H

H

G

C

H

H

P

P

R

K

V

I

L

V

D

N

A

A

L

L

Q

K

Q

S

Q

Q

A

V

G

D

R

K

V

L

A

T

V

L

V

T

S

S

R

R

A

A

F

F

H

Y

T

N

D

N

R

V

L

L

G

G

P

E

F

Y

L

E

A

E

R

Y

L

I

C

T

A

K

L

L

A

F

G

N

L

Y

D

H

A

K

A

V

C

L

P

P

M

M

N

N

T

T

G
|
G

A
x
V

E

E

A

A

V

G

E

E

T

T

A

A

I

C

K

K

A

L

A

A

R

R

R

K

W

W

G

G

H

Y

R

T

V

V

K

K

G

G

I

I

P

Q

D

K

G

Y

H

K

A

A

E

K

I

I

I

V

V

F

A

A

E

A

G

G

N

N

F
|
F

H
x
W

G

G

R

R

T

T

T

L

T

S

I

A

V

I

G
x
S

F

S

S

S

S

T

E

D

A

P

D

T

Y

S

R

Y

D

D

G

G

F

F

G

G

P

P

F
|
F

A
x
M

P
|
P

G

G

F
|
F

R

D

A

I

V

I

P

P

F

Y

G

N

D

D

A

L

A

P

A

A

V

L

E

E

A
x
R

A
|
A

I

L

-

Q

G

D

P

P

H

N

T

V

A

A

V

F

L

M

V

V

E
|
E

P

P

I

I

Q

Q

G

G

E
|
E

A

A

G

G

I

V

V

V

P

P

P

D

G

P

G

G

Y

Y

L

L

R

M

R

G

L

V

R

R

E

E

I

L

C

C

D

T

R

R

H

H

G

Q

V

V

L

L

L

F

I

I

L

A

D
|
D

E

E

V
x
I

Q
|
Q

S

T

G

G

L

L

G

A

R

R

T

T

G

G

A

R

W

W

F

L

A

A

F

V

E

D

H

Y

E

E

G

N

I

V

R

R

P

P

D

D

G

I

L

V

C

L

L

L

G

G

K
|
K

A

A

L

L

G

S

G

G

V

L

M

Y

P

P

V

V

S

S

A

A

F

V

V

L

A

C

R

D

G

D

L

I

I

M

D

L

M

T

F

I

E

K

P

P

G

G

N

E

H

H

G

G

S

S

T
|
T

F

Y

G

G

N

N

P

P

L

L

A

G

A

C

A

R

V

V

G

A

E

I

A

A

L

L

A

E

V

V

I

L

E

E

G

N

L

L

V

A

A

E

R

N

S

A

A

D

E

K

L

L

G

G

A

I

H

I

L

L

M

R

E

N

R

E

L

L

R

M

R

K

I

L

D

P

S

S

P

D

L

V

V

V

R

T

E

A

V

V

R

R

G

G

R

K

G

G

L

L

W

L

V

N

G

A

V

I

E

V

I

I

D

K

P

E

A

T

R

K

-

D

V

W

S

D

A

A

R

W

A

K

V

V

C

C

E

L

E

R

L

L

M

R

R

D

R

N

G

G

V

L

L

L

S

A

K

K

E

P

T

T

H

H

E

G

T

D

V

I

I

I

R
|
R

L

F

A

A

P

P

L

L

V

V

I

I

D

K

R

E

E

D

T

E

L

L

D

R

H

E

G

S

I

I

D

E

R

I

L

I

E

N

E

K

A

T

L

I

A

L

A

S

L

F

active site: F140 (= F145), E193 (= E197), D226 (= D230), Q229 (= Q233), K255 (= K259), T285 (= T289), R376 (= R379)
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 (= Y23), Y48 (= Y53), G105 (= G110), V106 (≠ A111), F140 (= F145), W141 (≠ H146), E198 (= E202), D226 (= D230), I228 (≠ V232), Q229 (= Q233), K255 (= K259), R376 (= R379)
binding N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]glycine: S149 (≠ G154), F163 (= F168), M164 (≠ A169), P165 (= P170), F167 (= F172), R180 (≠ A185), A181 (= A186)

6v8dA Design, synthesis, and mechanism of fluorine-substituted cyclohexene analogues of gama-aminobutyric acid (gaba) as selective ornithine aminotransferase inactivators
47% identity, 95% coverage: 15:405/412 of query aligns to 10:402/402 of 6v8dA

query
sites
6v8dA

E

E

A

Y

R

K

W

Y

C

G

A

A

R

H

N

N

Y

Y

R

H

P

P

L

L

P

P

V

V

V

A

I

L

S

E

R

R

A

G

K

K

G

G

V

I

W

Y

L

L

W

W

D

D

S

V

D

E

G

G

R

R

R

K

Y

Y

L

F

D

D

M

F

M

L

S

S

A

S

Y
|
Y

S

S

A

A

V

V

N

N

V

Q

G

G

H

H

G

C

H

H

P

P

R

K

V

I

L

V

D

N

A

A

L

L

Q

K

Q

S

Q

Q

A

V

G

D

R

K

V

L

A

T

V

L

V

T

S

S

R

R

A

A

F

F

H

Y

T

N

D

N

R

V

L

L

G

G

P

E

F

Y

L

E

A

E

R

Y

L

I

C

T

A

K

L

L

A

F

G

N

L

Y

D

H

A

K

A

V

C

L

P

P

M

M

N

N

T
|
T

G
|
G

A
x
V

E

E

A

A

V

G

E

E

T

T

A

A

I

C

K

K

A

L

A

A

R

R

R

K

W

W

G

G

H

Y

R

T

V

V

K

K

G

G

I

I

P

Q

D

K

G

Y

H

K

A

A

E

K

I

I

I

V

V

F

A

A

E

A

G

G

N

N

F
|
F

H
x
W

G

G

R

R

T

T

T

L

T

S

I

A

V

I

G

S

F

S

S

S

S

T

E

D

A

P

D

T

Y

S

R

Y

D

D

G

G

F

F

G

G

P

P

F

F

A

M

P

P

G

G

F

F

R

D

A

I

V

I

P

P

F

Y

G

N

D

D

A

L

A

P

A

A

V

L

E

E

A

R

A

A

I

L

-

Q

G

D

P

P

H

N

T

V

A

A

V

F

L

M

V

V

E
|
E

P

P

I

I

Q

Q

G

G

E

E

A

A

G

G

I

V

V

V

P

P

P

D

G

P

G

G

Y

Y

L

L

R

M

R

G

L

V

R

R

E

E

I

L

C

C

D

T

R

R

H

H

G

Q

V

V

L

L

L

F

I

I

L

A

D
|
D

E

E

V
x
I

Q
|
Q

S

T

G

G

L

L

G

A

R

R

T

T

G

G

A

R

W

W

F

L

A

A

F

V

E

D

H

Y

E

E

G

N

I

V

R

R

P

P

D

D

G

I

L

V

C

L

L

L

G

G

K
|
K

A

A

L

L

G

S

G

G

V

L

M

Y

P

P

V

V

S

S

A

A

F

V

V

L

A

C

R

D

G

D

L

I

I

M

D

L

M

T

F

I

E

K

P

P

G

G

N

E

H

H

G

G

S

S

T
|
T

F

Y

G

G

N

N

P

P

L

L

A

G

A

C

A

R

V

V

G

A

E

I

A

A

L

L

A

E

V

V

I

L

E

E

G

N

L

L

V

A

A

E

R

N

S

A

A

D

E

K

L

L

G

G

A

I

H

I

L

L

M

R

E

N

R

E

L

L

R

M

R

K

I

L

D

P

S

S

P

D

L

V

V

V

R

T

E

A

V

V

R

R

G

G

R

K

G

G

L

L

W

L

V

N

G

A

V

I

E

V

I

I

D

K

P

E

A

T

R

K

-

D

V

W

S

D

A

A

R

W

A

K

V

V

C

C

E

L

E

R

L

L

M

R

R

D

R

N

G

G

V

L

L

L

S

A

K

K

E

P

T

T

H

H

E

G

T

D

V

I

I

I

R
|
R

L

F

A

A

P

P

L

L

V

V

I

I

D

K

R

E

E

D

T

E

L

L

D

R

H

E

G

S

I

I

D

E

R

I

L

I

E

N

E

K

A

T

L

I

A

L

A

S

L

F

active site: F140 (= F145), E193 (= E197), D226 (= D230), Q229 (= Q233), K255 (= K259), T285 (= T289), R376 (= R379)
binding (3Z)-3-iminocyclohex-1-ene-1-carboxylic acid: Y48 (= Y53), K255 (= K259)
binding pyridoxal-5'-phosphate: T104 (= T109), G105 (= G110), V106 (≠ A111), W141 (≠ H146), D226 (= D230), I228 (≠ V232), Q229 (= Q233), K255 (= K259)

2canA Human ornithine aminotransferase complexed with l-canaline (see paper)
47% identity, 95% coverage: 15:405/412 of query aligns to 10:402/402 of 2canA

query
sites
2canA

E

E

A

Y

R

K

W

Y

C

G

A

A

R

H

N

N

Y
|
Y

R

H

P

P

L

L

P

P

V

V

V

A

I

L

S

E

R

R

A

G

K

K

G

G

V

I

W

Y

L

L

W

W

D

D

S

V

D

E

G

G

R

R

R

K

Y

Y

L

F

D

D

M

F

M

L

S

S

A

S

Y

Y

S

S

A

A

V

V

N

N

V

Q

G

G

H

H

G

C

H

H

P

P

R

K

V

I

L

V

D

N

A

A

L

L

Q

K

Q

S

Q

Q

A

V

G

D

R

K

V

L

A

T

V

L

V

T

S

S

R

R

A

A

F

F

H

Y

T

N

D

N

R

V

L

L

G

G

P

E

F

Y

L

E

A

E

R

Y

L

I

C

T

A

K

L

L

A

F

G

N

L

Y

D

H

A

K

A

V

C

L

P

P

M

M

N

N

T

T

G
|
G

A
x
V

E

E

A

A

V

G

E

E

T

T

A

A

I

C

K

K

A

L

A

A

R

R

R

K

W

W

G

G

H

Y

R

T

V

V

K

K

G

G

I

I

P

Q

D

K

G

Y

H

K

A

A

E

K

I

I

I

V

V

F

A

A

E

A

G

G

N

N

F
|
F

H
x
W

G

G

R
|
R

T

T

T

L

T

S

I

A

V

I

G

S

F

S

S

S

S

T

E

D

A

P

D

T

Y

S

R

Y

D

D

G

G

F

F

G

G

P

P

F

F

A

M

P

P

G

G

F

F

R

D

A

I

V

I

P

P

F

Y

G

N

D

D

A

L

A

P

A

A

V

L

E

E

A

R

A

A

I

L

-

Q

G

D

P

P

H

N

T

V

A

A

V

F

L

M

V

V

E
|
E

P

P

I

I

Q

Q

G

G

E

E

A

A

G

G

I

V

V

V

P

P

P

D

G

P

G

G

Y

Y

L

L

R

M

R

G

L

V

R

R

E

E

I

L

C

C

D

T

R

R

H

H

G

Q

V

V

L

L

L

F

I

I

L

A

D
|
D

E

E

V
x
I

Q
|
Q

S

T

G

G

L

L

G

A

R

R

T

T

G

G

A

R

W

W

F

L

A

A

F

V

E

D

H

Y

E

E

G

N

I

V

R

R

P

P

D

D

G

I

L

V

C

L

L

L

G

G

K
|
K

A

A

L

L

G

S

G

G

V

L

M

Y

P

P

V

V

S

S

A

A

F

V

V

L

A

C

R

D

G

D

L

I

I

M

D

L

M

T

F

I

E

K

P

P

G

G

N

E

H

H

G
|
G

S
|
S

T
|
T

F

Y

G

G

N

N

P

P

L

L

A

G

A

C

A

R

V

V

G

A

E

I

A

A

L

L

A

E

V

V

I

L

E

E

G

N

L

L

V

A

A

E

R

N

S

A

A

D

E

K

L

L

G

G

A

I

H

I

L

L

M

R

E

N

R

E

L

L

R

M

R

K

I

L

D

P

S

S

P

D

L

V

V

V

R

T

E

A

V

V

R

R

G

G

R

K

G

G

L

L

W

L

V

N

G

A

V

I

E

V

I

I

D

K

P

E

A

T

R

K

-

D

V

W

S

D

A

A

R

W

A

K

V

V

C

C

E

L

E

R

L

L

M

R

R

D

R

N

G

G

V

L

L

L

S

A

K

K

E

P

T

T

H

H

E

G

T

D

V

I

I

I

R
|
R

L

F

A

A

P

P

L

L

V

V

I

I

D

K

R

E

E

D

T

E

L

L

D

R

H

E

G

S

I

I

D

E

R

I

L

I

E

N

E

K

A

T

L

I

A

L

A

S

L

F

active site: F140 (= F145), E193 (= E197), D226 (= D230), Q229 (= Q233), K255 (= K259), T285 (= T289), R376 (= R379)
binding canaline: Y18 (= Y23), F140 (= F145), R143 (= R148), G283 (= G287), S284 (= S288)
binding pyridoxal-5'-phosphate: G105 (= G110), V106 (≠ A111), F140 (= F145), W141 (≠ H146), D226 (= D230), I228 (≠ V232), Q229 (= Q233), K255 (= K259)

1gbnB Human ornithine aminotransferase complexed with the neurotoxin gabaculine (see paper)
47% identity, 95% coverage: 15:405/412 of query aligns to 10:402/402 of 1gbnB

query
sites
1gbnB

E

E

A

Y

R

K

W

Y

C

G

A

A

R

H

N

N

Y
|
Y

R

H

P

P

L

L

P

P

V

V

V

A

I

L

S

E

R

R

A

G

K

K

G

G

V

I

W

Y

L

L

W

W

D

D

S

V

D

E

G

G

R

R

R

K

Y

Y

L

F

D

D

M

F

M

L

S

S

A

S

Y
|
Y

S

S

A

A

V

V

N

N

V

Q

G

G

H

H

G

C

H

H

P

P

R

K

V

I

L

V

D

N

A

A

L

L

Q

K

Q

S

Q

Q

A

V

G

D

R

K

V

L

A

T

V

L

V

T

S

S

R

R

A

A

F

F

H

Y

T

N

D

N

R

V

L

L

G

G

P

E

F

Y

L

E

A

E

R

Y

L

I

C

T

A

K

L

L

A

F

G

N

L

Y

D

H

A

K

A

V

C

L

P

P

M

M

N

N

T

T

G
|
G

A
x
V

E

E

A

A

V

G

E

E

T

T

A

A

I

C

K

K

A

L

A

A

R

R

R

K

W

W

G

G

H

Y

R

T

V

V

K

K

G

G

I

I

P

Q

D

K

G

Y

H

K

A

A

E

K

I

I

I

V

V

F

A

A

E

A

G

G

N

N

F
|
F

H
x
W

G

G

R

R

T

T

T

L

T

S

I

A

V

I

G

S

F

S

S

S

S

T

E

D

A

P

D

T

Y

S

R

Y

D

D

G

G

F

F

G

G

P

P

F

F

A

M

P

P

G

G

F

F

R

D

A

I

V

I

P

P

F

Y

G

N

D

D

A

L

A

P

A

A

V

L

E

E

A

R

A

A

I

L

-

Q

G

D

P

P

H

N

T

V

A

A

V

F

L

M

V

V

E
|
E

P

P

I

I

Q

Q

G

G

E
|
E

A

A

G

G

I

V

V

V

P

P

P

D

G

P

G

G

Y

Y

L

L

R

M

R

G

L

V

R

R

E

E

I

L

C

C

D

T

R

R

H

H

G

Q

V

V

L

L

L

F

I

I

L

A

D
|
D

E

E

V
x
I

Q
|
Q

S

T

G

G

L

L

G

A

R

R

T

T

G

G

A

R

W

W

F

L

A

A

F

V

E

D

H

Y

E

E

G

N

I

V

R

R

P

P

D

D

G

I

L

V

C

L

L

L

G

G

K
|
K

A

A

L

L

G

S

G

G

V

L

M

Y

P

P

V

V

S

S

A

A

F

V

V

L

A

C

R

D

G

D

L

I

I

M

D

L

M

T

F

I

E

K

P

P

G

G

N

E

H

H

G

G

S

S

T
|
T

F

Y

G

G

N

N

P

P

L

L

A

G

A

C

A

R

V

V

G

A

E

I

A

A

L

L

A

E

V

V

I

L

E

E

G

N

L

L

V

A

A

E

R

N

S

A

A

D

E

K

L

L

G

G

A

I

H

I

L

L

M

R

E

N

R

E

L

L

R

M

R

K

I

L

D

P

S

S

P

D

L

V

V

V

R

T

E

A

V

V

R

R

G

G

R

K

G

G

L

L

W

L

V

N

G

A

V

I

E

V

I

I

D

K

P

E

A

T

R

K

-

D

V

W

S

D

A

A

R

W

A

K

V

V

C

C

E

L

E

R

L

L

M

R

R

D

R

N

G

G

V

L

L

L

S

A

K

K

E

P

T

T

H

H

E

G

T

D

V

I

I

I

R
|
R

L

F

A

A

P

P

L

L

V

V

I

I

D

K

R

E

E

D

T

E

L

L

D

R

H

E

G

S

I

I

D

E

R

I

L

I

E

N

E

K

A

T

L

I

A

L

A

S

L

F

active site: F140 (= F145), E193 (= E197), D226 (= D230), Q229 (= Q233), K255 (= K259), T285 (= T289), R376 (= R379)
binding gabaculine: Y18 (= Y23), Y48 (= Y53), F140 (= F145), E198 (= E202), K255 (= K259)
binding pyridoxal-5'-phosphate: G105 (= G110), V106 (≠ A111), F140 (= F145), W141 (≠ H146), D226 (= D230), I228 (≠ V232), K255 (= K259)

1gbnA Human ornithine aminotransferase complexed with the neurotoxin gabaculine (see paper)
47% identity, 95% coverage: 15:405/412 of query aligns to 10:402/402 of 1gbnA

query
sites
1gbnA

E

E

A

Y

R

K

W

Y

C

G

A

A

R

H

N

N

Y
|
Y

R

H

P

P

L

L

P

P

V

V

V

A

I

L

S

E

R

R

A

G

K

K

G

G

V

I

W

Y

L

L

W

W

D

D

S

V

D

E

G

G

R

R

R

K

Y

Y

L

F

D

D

M

F

M

L

S

S

A

S

Y
|
Y

S

S

A

A

V

V

N

N

V

Q

G

G

H

H

G

C

H

H

P

P

R

K

V

I

L

V

D

N

A

A

L

L

Q

K

Q

S

Q

Q

A

V

G

D

R

K

V

L

A

T

V

L

V

T

S

S

R

R

A

A

F

F

H

Y

T

N

D

N

R

V

L

L

G

G

P

E

F

Y

L

E

A

E

R

Y

L

I

C

T

A

K

L

L

A

F

G

N

L

Y

D

H

A

K

A

V

C

L

P

P

M

M

N

N

T

T

G
|
G

A
x
V

E

E

A

A

V

G

E

E

T

T

A

A

I

C

K

K

A

L

A

A

R

R

R

K

W

W

G

G

H

Y

R

T

V

V

K

K

G

G

I

I

P

Q

D

K

G

Y

H

K

A

A

E

K

I

I

I

V

V

F

A

A

E

A

G

G

N

N

F
|
F

H
x
W

G

G

R

R

T

T

T

L

T

S

I

A

V

I

G

S

F

S

S

S

S

T

E

D

A

P

D

T

Y

S

R

Y

D

D

G

G

F

F

G

G

P

P

F

F

A

M

P

P

G

G

F

F

R

D

A

I

V

I

P

P

F

Y

G

N

D

D

A

L

A

P

A

A

V

L

E

E

A

R

A

A

I

L

-

Q

G

D

P

P

H

N

T

V

A

A

V

F

L

M

V

V

E
|
E

P

P

I

I

Q

Q

G

G

E
|
E

A

A

G

G

I

V

V

V

P

P

P

D

G

P

G

G

Y

Y

L

L

R

M

R

G

L

V

R

R

E

E

I

L

C

C

D

T

R

R

H

H

G

Q

V

V

L

L

L

F

I

I

L

A

D
|
D

E

E

V
x
I

Q
|
Q

S

T

G

G

L

L

G

A

R

R

T

T

G

G

A

R

W

W

F

L

A

A

F

V

E

D

H

Y

E

E

G

N

I

V

R

R

P

P

D

D

G

I

L

V

C

L

L

L

G

G

K
|
K

A

A

L

L

G

S

G

G

V

L

M

Y

P

P

V

V

S

S

A

A

F

V

V

L

A

C

R

D

G

D

L

I

I

M

D

L

M

T

F

I

E

K

P

P

G

G

N

E

H

H

G

G

S

S

T
|
T

F

Y

G

G

N

N

P

P

L

L

A

G

A

C

A

R

V

V

G

A

E

I

A

A

L

L

A

E

V

V

I

L

E

E

G

N

L

L

V

A

A

E

R

N

S

A

A

D

E

K

L

L

G

G

A

I

H

I

L

L

M

R

E

N

R

E

L

L

R

M

R

K

I

L

D

P

S

S

P

D

L

V

V

V

R

T

E

A

V

V

R

R

G

G

R

K

G

G

L

L

W

L

V

N

G

A

V

I

E

V

I

I

D

K

P

E

A

T

R

K

-

D

V

W

S

D

A

A

R

W

A

K

V

V

C

C

E

L

E

R

L

L

M

R

R

D

R

N

G

G

V

L

L

L

S

A

K

K

E

P

T

T

H

H

E

G

T

D

V

I

I

I

R
|
R

L

F

A

A

P

P

L

L

V

V

I

I

D

K

R

E

E

D

T

E

L

L

D

R

H

E

G

S

I

I

D

E

R

I

L

I

E

N

E

K

A

T

L

I

A

L

A

S

L

F

active site: F140 (= F145), E193 (= E197), D226 (= D230), Q229 (= Q233), K255 (= K259), T285 (= T289), R376 (= R379)
binding 3-aminobenzoic acid: Y18 (= Y23), Y48 (= Y53), E198 (= E202), K255 (= K259)
binding pyridoxal-5'-phosphate: G105 (= G110), V106 (≠ A111), F140 (= F145), W141 (≠ H146), D226 (= D230), I228 (≠ V232), K255 (= K259)

8v9mA Human ornithine aminotransferase cocrystallized with its inhibitor, (r)-3-amino-5,5-difluorocyclohex-1-ene-1-carboxylic acid. (see paper)
47% identity, 95% coverage: 15:405/412 of query aligns to 12:404/404 of 8v9mA

query
sites
8v9mA

E

E

A

Y

R

K

W

Y

C

G

A

A

R

H

N

N

Y
|
Y

R

H

P

P

L

L

P

P

V

V

V

A

I

L

S

E

R

R

A

G

K

K

G

G

V

I

W

Y

L

L

W

W

D

D

S

V

D

E

G

G

R

R

R

K

Y

Y

L

F

D

D

M

F

M

L

S

S

A

S

Y
|
Y

S

S

A

A

V

V

N

N

V

Q

G

G

H

H

G

C

H

H

P

P

R

K

V

I

L

V

D

N

A

A

L

L

Q

K

Q

S

Q

Q

A

V

G

D

R

K

V

L

A

T

V

L

V

T

S

S

R

R

A

A

F

F

H

Y

T

N

D

N

R

V

L

L

G

G

P

E

F

Y

L

E

A

E

R

Y

L

I

C

T

A

K

L

L

A

F

G

N

L

Y

D

H

A

K

A

V

C

L

P

P

M

M

N

N

T

T

G
|
G

A
x
V

E

E

A

A

V

G

E

E

T

T

A

A

I

C

K

K

A

L

A

A

R

R

R

K

W

W

G

G

H

Y

R

T

V

V

K

K

G

G

I

I

P

Q

D

K

G

Y

H

K

A

A

E

K

I

I

I

V

V

F

A

A

E

A

G

G

N

N

F
|
F

H
x
W

G

G

R

R

T

T

T

L

T

S

I

A

V

I

G

S

F

S

S

S

S

T

E

D

A

P

D

T

Y

S

R

Y

D

D

G

G

F

F

G

G

P

P

F

F

A

M

P

P

G

G

F

F

R

D

A

I

V

I

P

P

F

Y

G

N

D

D

A

L

A

P

A

A

V

L

E

E

A

R

A

A

I

L

-

Q

G

D

P

P

H

N

T

V

A

A

V

F

L

M

V

V

E

E

P

P

I

I

Q

Q

G

G

E
|
E

A

A

G

G

I

V

V

V

P

P

P

D

G

P

G

G

Y

Y

L

L

R

M

R

G

L

V

R

R

E

E

I

L

C

C

D

T

R

R

H

H

G

Q

V

V

L

L

L

F

I

I

L

A

D
|
D

E

E

V
x
I

Q
|
Q

S

T

G

G

L

L

G

A

R

R

T

T

G

G

A

R

W

W

F

L

A

A

F

V

E

D

H

Y

E

E

G

N

I

V

R

R

P

P

D

D

G

I

L

V

C

L

L

L

G

G

K
|
K

A

A

L

L

G

S

G

G

V

L

M

Y

P

P

V

V

S

S

A

A

F

V

V

L

A

C

R

D

G

D

L

I

I

M

D

L

M

T

F

I

E

K

P

P

G

G

N

E

H

H

G

G

S

S

T

T

F

Y

G

G

N

N

P

P

L

L

A

G

A

C

A

R

V

V

G

A

E

I

A

A

L

L

A

E

V

V

I

L

E

E

G

N

L

L

V

A

A

E

R

N

S

A

A

D

E

K

L

L

G

G

A

I

H

I

L

L

M

R

E

N

R

E

L

L

R

M

R

K

I

L

D

P

S

S

P

D

L

V

V

V

R

T

E

A

V

V

R

R

G

G

R

K

G

G

L

L

W

L

V

N

G

A

V

I

E

V

I

I

D

K

P

E

A

T

R

K

-

D

V

W

S

D

A

A

R

W

A

K

V

V

C

C

E

L

E

R

L

L

M

R

R

D

R

N

G

G

V

L

L

L

S

A

K
|
K

E

P

T

T

H

H

E

G

T

D

V

I

I

I

R

R

L

F

A

A

P

P

L

L

V

V

I

I

D

K

R

E

E

D

T

E

L

L

D

R

H

E

G

S

I

I

D

E

R

I

L

I

E

N

E

K

A

T

L

I

A

L

A

S

L

F

binding 3-fluoro-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]benzoic acid: Y20 (= Y23), Y50 (= Y53), G107 (= G110), V108 (≠ A111), F142 (= F145), W143 (≠ H146), E200 (= E202), D228 (= D230), I230 (≠ V232), Q231 (= Q233), K257 (= K259), K370 (= K371)

7tedA Human ornithine aminotransferase cocrystallized with its inhibitor, (s,e)-3-amino-4-(fluoromethylene)cyclopent-1-ene-1-carboxylate (see paper)
47% identity, 95% coverage: 15:405/412 of query aligns to 12:404/404 of 7tedA

query
sites
7tedA

E

E

A

Y

R

K

W

Y

C

G

A

A

R

H

N

N

Y
|
Y

R

H

P

P

L

L

P

P

V

V

V

A

I

L

S

E

R

R

A

G

K

K

G

G

V

I

W

Y

L

L

W

W

D

D

S

V

D

E

G

G

R

R

R

K

Y

Y

L

F

D

D

M

F

M

L

S

S

A

S

Y
|
Y

S

S

A

A

V

V

N

N

V

Q

G

G

H

H

G

C

H

H

P

P

R

K

V

I

L

V

D

N

A

A

L

L

Q

K

Q

S

Q

Q

A

V

G

D

R

K

V

L

A

T

V

L

V

T

S

S

R

R

A

A

F

F

H

Y

T

N

D

N

R

V

L

L

G

G

P

E

F

Y

L

E

A

E

R

Y

L

I

C

T

A

K

L

L

A

F

G

N

L

Y

D

H

A

K

A

V

C

L

P

P

M

M

N

N

T

T

G
|
G

A
x
V

E

E

A

A

V

G

E

E

T

T

A

A

I

C

K

K

A

L

A

A

R

R

R

K

W

W

G

G

H

Y

R

T

V

V

K

K

G

G

I

I

P

Q

D

K

G

Y

H

K

A

A

E

K

I

I

I

V

V

F

A

A

E

A

G

G

N

N

F
|
F

H
x
W

G
|
G

R

R

T

T

T

L

T

S

I

A

V

I

G

S

F

S

S

S

S

T

E

D

A

P

D

T

Y

S

R

Y

D

D

G

G

F

F

G

G

P

P

F

F

A

M

P

P

G

G

F

F

R

D

A

I

V

I

P

P

F

Y

G

N

D

D

A

L

A

P

A

A

V

L

E

E

A

R

A

A

I

L

-

Q

G

D

P

P

H

N

T

V

A

A

V

F

L

M

V

V

E

E

P

P

I

I

Q

Q

G

G

E
|
E

A

A

G

G

I

V

V

V

P

P

P

D

G

P

G

G

Y

Y

L

L

R

M

R

G

L

V

R

R

E

E

I

L

C

C

D

T

R

R

H

H

G

Q

V

V

L

L

L

F

I

I

L

A

D
|
D

E

E

V
x
I

Q
|
Q

S

T

G

G

L

L

G

A

R

R

T

T

G

G

A

R

W

W

F

L

A

A

F

V

E

D

H

Y

E

E

G

N

I

V

R

R

P

P

D

D

G

I

L

V

C

L

L

L

G

G

K
|
K

A

A

L

L

G

S

G

G

V

L

M

Y

P

P

V

V

S

S

A

A

F

V

V

L

A

C

R

D

G

D

L

I

I

M

D

L

M

T

F

I

E

K

P

P

G

G

N

E

H

H

G

G

S
|
S

T
|
T

F

Y

G

G

N

N

P

P

L

L

A

G

A

C

A

R

V

V

G

A

E

I

A

A

L

L

A

E

V

V

I

L

E

E

G

N

L

L

V

A

A

E

R

N

S

A

A

D

E

K

L

L

G

G

A

I

H

I

L

L

M

R

E

N

R

E

L

L

R

M

R

K

I

L

D

P

S

S

P

D

L

V

V

V

R

T

E

A

V

V

R

R

G

G

R

K

G

G

L

L

W

L

V

N

G

A

V

I

E

V

I

I

D

K

P

E

A

T

R

K

-

D

V

W

S

D

A

A

R

W

A

K

V

V

C

C

E

L

E

R

L

L

M

R

R

D

R

N

G

G

V

L

L

L

S

A

K

K

E

P

T

T

H

H

E

G

T

D

V

I

I

I

R

R

L

F

A

A

P

P

L

L

V

V

I

I

D

K

R

E

E

D

T

E

L

L

D

R

H

E

G

S

I

I

D

E

R

I

L

I

E

N

E

K

A

T

L

I

A

L

A

S

L

F

binding (1S,3R,4S)-3-formyl-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopentane-1-carboxylic acid: Y20 (= Y23), Y50 (= Y53), G107 (= G110), V108 (≠ A111), F142 (= F145), W143 (≠ H146), G144 (= G147), E200 (= E202), D228 (= D230), I230 (≠ V232), Q231 (= Q233), K257 (= K259), S286 (= S288), T287 (= T289)

7ta1A Human ornithine aminotransferase (hoat) soaked with gamma-aminobutyric acid (see paper)
47% identity, 95% coverage: 15:405/412 of query aligns to 12:404/404 of 7ta1A

query
sites
7ta1A

E

E

A

Y

R

K

W

Y

C

G

A

A

R

H

N

N

Y
|
Y

R

H

P

P

L

L

P

P

V

V

V

A

I

L

S

E

R

R

A

G

K

K

G

G

V

I

W

Y

L

L

W

W

D

D

S

V

D

E

G

G

R

R

R

K

Y

Y

L

F

D

D

M

F

M

L

S

S

A

S

Y
|
Y

S

S

A

A

V

V

N

N

V

Q

G

G

H

H

G

C

H

H

P

P

R

K

V

I

L

V

D

N

A

A

L

L

Q

K

Q

S

Q

Q

A

V

G

D

R

K

V

L

A

T

V

L

V

T

S

S

R

R

A

A

F

F

H

Y

T

N

D

N

R

V

L

L

G

G

P

E

F

Y

L

E

A

E

R

Y

L

I

C

T

A

K

L

L

A

F

G

N

L

Y

D

H

A

K

A

V

C

L

P

P

M

M

N

N

T

T

G
|
G

A
x
V

E

E

A

A

V

G

E

E

T

T

A

A

I

C

K

K

A

L

A

A

R

R

R

K

W

W

G

G

H

Y

R

T

V

V

K

K

G

G

I

I

P

Q

D

K

G

Y

H

K

A

A

E

K

I

I

I

V

V

F

A

A

E

A

G

G

N

N

F
|
F

H
x
W

G

G

R

R

T

T

T

L

T

S

I

A

V

I

G

S

F

S

S

S

S

T

E

D

A

P

D

T

Y

S

R

Y

D

D

G

G

F

F

G

G

P

P

F

F

A

M

P

P

G

G

F

F

R

D

A

I

V

I

P

P

F

Y

G

N

D

D

A

L

A

P

A

A

V

L

E

E

A

R

A

A

I

L

-

Q

G

D

P

P

H

N

T

V

A

A

V

F

L

M

V

V

E

E

P

P

I

I

Q

Q

G

G

E

E

A

A

G

G

I

V

V

V

P

P

P

D

G

P

G

G

Y

Y

L

L

R

M

R

G

L

V

R

R

E

E

I

L

C

C

D

T

R

R

H

H

G

Q

V

V

L

L

L

F

I

I

L

A

D
|
D

E

E

V
x
I

Q

Q

S

T

G

G

L

L

G

A

R

R

T

T

G

G

A

R

W

W

F

L

A

A

F

V

E

D

H

Y

E

E

G

N

I

V

R

R

P

P

D

D

G

I

L

V

C

L

L

L

G

G

K
|
K

A

A

L

L

G

S

G

G

V

L

M

Y

P

P

V

V

S

S

A

A

F

V

V

L

A

C

R

D

G

D

L

I

I

M

D

L

M

T

F

I

E

K

P

P

G

G

N

E

H

H

G

G

S

S

T

T

F

Y

G

G

N

N

P

P

L

L

A

G

A

C

A

R

V

V

G

A

E

I

A

A

L

L

A

E

V

V

I

L

E

E

G

N

L

L

V

A

A

E

R

N

S

A

A

D

E

K

L

L

G

G

A

I

H

I

L

L

M

R

E

N

R

E

L

L

R

M

R

K

I

L

D

P

S

S

P

D

L

V

V

V

R

T

E

A

V

V

R

R

G

G

R

K

G

G

L

L

W

L

V

N

G

A

V

I

E

V

I

I

D

K

P

E

A

T

R

K

-

D

V

W

S

D

A

A

R

W

A

K

V

V

C

C

E

L

E

R

L

L

M

R

R

D

R

N

G

G

V

L

L

L

S

A

K

K

E

P

T

T

H

H

E

G

T

D

V

I

I

I

R

R

L

F

A

A

P

P

L

L

V

V

I

I

D

K

R

E

E

D

T

E

L

L

D

R

H

E

G

S

I

I

D

E

R

I

L

I

E

N

E

K

A

T

L

I

A

L

A

S

L

F

binding 4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]butanoic acid: Y20 (= Y23), Y50 (= Y53), G107 (= G110), V108 (≠ A111), F142 (= F145), W143 (≠ H146), D228 (= D230), I230 (≠ V232), K257 (= K259)

7lnmB Ornithine aminotransferase (oat) cocrystallized with its inactivator - (1s,3s)-3-amino-4-(difluoromethylene)cyclopentene-1-carboxylic acid (see paper)
47% identity, 95% coverage: 15:405/412 of query aligns to 12:404/404 of 7lnmB

query
sites
7lnmB

E

E

A

Y

R

K

W

Y

C

G

A

A

R

H

N

N

Y

Y

R

H

P

P

L

L

P

P

V

V

V

A

I

L

S

E

R

R

A

G

K

K

G

G

V

I

W

Y

L

L

W

W

D

D

S

V

D

E

G

G

R

R

R

K

Y

Y

L

F

D

D

M

F

M

L

S

S

A

S

Y
|
Y

S

S

A

A

V

V

N

N

V

Q

G

G

H

H

G

C

H

H

P

P

R

K

V

I

L

V

D

N

A

A

L

L

Q

K

Q

S

Q

Q

A

V

G

D

R

K

V

L

A

T

V

L

V

T

S

S

R

R

A

A

F

F

H

Y

T

N

D

N

R

V

L

L

G

G

P

E

F

Y

L

E

A

E

R

Y

L

I

C

T

A

K

L

L

A

F

G

N

L

Y

D

H

A

K

A

V

C

L

P

P

M

M

N

N

T

T

G
|
G

A
x
V

E

E

A

A

V

G

E

E

T

T

A

A

I

C

K

K

A

L

A

A

R

R

R

K

W

W

G

G

H

Y

R

T

V

V

K

K

G

G

I

I

P

Q

D

K

G

Y

H

K

A

A

E

K

I

I

I

V

V

F

A

A

E

A

G

G

N

N

F
|
F

H
x
W

G

G

R

R

T

T

T

L

T

S

I

A

V

I

G

S

F

S

S

S

S

T

E

D

A

P

D

T

Y

S

R

Y

D

D

G

G

F

F

G

G

P

P

F

F

A

M

P

P

G

G

F

F

R

D

A

I

V

I

P

P

F

Y

G

N

D

D

A

L

A

P

A

A

V

L

E

E

A

R

A

A

I

L

-

Q

G

D

P

P

H

N

T

V

A

A

V

F

L

M

V

V

E

E

P

P

I

I

Q

Q

G

G

E

E

A

A

G

G

I

V

V

V

P

P

P

D

G

P

G

G

Y

Y

L

L

R

M

R

G

L

V

R

R

E

E

I

L

C

C

D

T

R

R

H

H

G

Q

V

V

L

L

L

F

I

I

L

A

D
|
D

E

E

V
x
I

Q
|
Q

S

T

G

G

L

L

G

A

R

R

T

T

G

G

A

R

W

W

F

L

A

A

F

V

E

D

H

Y

E

E

G

N

I

V

R

R

P

P

D

D

G

I

L

V

C

L

L

L

G

G

K
|
K

A

A

L

L

G

S

G

G

V

L

M

Y

P

P

V

V

S

S

A

A

F

V

V

L

A

C

R

D

G

D

L

I

I

M

D

L

M

T

F

I

E

K

P

P

G

G

N

E

H

H

G

G

S

S

T

T

F

Y

G

G

N

N

P

P

L

L

A

G

A

C

A

R

V

V

G

A

E

I

A

A

L

L

A

E

V

V

I

L

E

E

G

N

L

L

V

A

A

E

R

N

S

A

A

D

E

K

L

L

G

G

A

I

H

I

L

L

M

R

E

N

R

E

L

L

R

M

R

K

I

L

D

P

S

S

P

D

L

V

V

V

R

T

E

A

V

V

R

R

G

G

R

K

G

G

L

L

W

L

V

N

G

A

V

I

E

V

I

I

D

K

P

E

A

T

R

K

-

D

V

W

S

D

A

A

R

W

A

K

V

V

C

C

E

L

E

R

L

L

M

R

R

D

R

N

G

G

V

L

L

L

S

A

K

K

E

P

T

T

H

H

E

G

T

D

V

I

I

I

R

R

L

F

A

A

P

P

L

L

V

V

I

I

D

K

R

E

E

D

T

E

L

L

D

R

H

E

G

S

I

I

D

E

R

I

L

I

E

N

E

K

A

T

L

I

A

L

A

S

L

F

binding (1~{R},3~{S},4~{R})-3-methyl-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopentane-1-carboxylic acid: Y50 (= Y53), G107 (= G110), V108 (≠ A111), F142 (= F145), W143 (≠ H146), D228 (= D230), I230 (≠ V232), Q231 (= Q233), K257 (= K259)

7lk1A Ornithine aminotransferase (oat) with its potent inhibitor - (s)-3- amino-4,4-difluorocyclopent-1-enecarboxylic acid (ss-1-148) - 1 hour soaking (see paper)
47% identity, 95% coverage: 15:405/412 of query aligns to 12:404/404 of 7lk1A

query
sites
7lk1A

E

E

A

Y

R

K

W

Y

C

G

A

A

R

H

N

N

Y

Y

R

H

P

P

L

L

P

P

V

V

V

A

I

L

S

E

R

R

A

G

K

K

G

G

V

I

W

Y

L

L

W

W

D

D

S

V

D

E

G

G

R

R

R

K

Y

Y

L

F

D

D

M

F

M

L

S

S

A

S

Y
|
Y

S

S

A

A

V

V

N

N

V

Q

G

G

H

H

G

C

H

H

P

P

R

K

V

I

L

V

D

N

A

A

L

L

Q

K

Q

S

Q

Q

A

V

G

D

R

K

V

L

A

T

V

L

V

T

S

S

R

R

A

A

F

F

H

Y

T

N

D

N

R

V

L

L

G

G

P

E

F

Y

L

E

A

E

R

Y

L

I

C

T

A

K

L

L

A

F

G

N

L

Y

D

H

A

K

A

V

C

L

P

P

M

M

N

N

T

T

G
|
G

A
x
V

E

E

A

A

V

G

E

E

T

T

A

A

I

C

K

K

A

L

A

A

R

R

R

K

W

W

G

G

H

Y

R

T

V

V

K

K

G

G

I

I

P

Q

D

K

G

Y

H

K

A

A

E

K

I

I

I

V

V

F

A

A

E

A

G

G

N

N

F
|
F

H
x
W

G

G

R

R

T

T

T

L

T

S

I

A

V

I

G

S

F

S

S

S

S

T

E

D

A

P

D

T

Y

S

R

Y

D

D

G

G

F

F

G

G

P

P

F

F

A

M

P

P

G

G

F

F

R

D

A

I

V

I

P

P

F

Y

G

N

D

D

A

L

A

P

A

A

V

L

E

E

A

R

A

A

I

L

-

Q

G

D

P

P

H

N

T

V

A

A

V

F

L

M

V

V

E

E

P

P

I

I

Q

Q

G

G

E
|
E

A

A

G

G

I

V

V

V

P

P

P

D

G

P

G

G

Y

Y

L

L

R

M

R

G

L

V

R

R

E

E

I

L

C

C

D

T

R

R

H

H

G

Q

V

V

L

L

L

F

I

I

L

A

D
|
D

E

E

V
x
I

Q
|
Q

S

T

G

G

L

L

G

A

R

R

T

T

G

G

A

R

W

W

F

L

A

A

F

V

E

D

H

Y

E

E

G

N

I

V

R

R

P

P

D

D

G

I

L

V

C

L

L

L

G

G

K
|
K

A

A

L

L

G

S

G

G

V

L

M

Y

P

P

V

V

S

S

A

A

F

V

V

L

A

C

R

D

G

D

L

I

I

M

D

L

M

T

F

I

E

K

P

P

G

G

N

E

H

H

G

G

S

S

T

T

F

Y

G

G

N

N

P

P

L

L

A

G

A

C

A

R

V

V

G

A

E

I

A

A

L

L

A

E

V

V

I

L

E

E

G

N

L

L

V

A

A

E

R

N

S

A

A

D

E

K

L

L

G

G

A

I

H

I

L

L

M

R

E

N

R

E

L

L

R

M

R

K

I

L

D

P

S

S

P

D

L

V

V

V

R

T

E

A

V

V

R

R

G

G

R

K

G

G

L

L

W

L

V

N

G

A

V

I

E

V

I

I

D

K

P

E

A

T

R

K

-

D

V

W

S

D

A

A

R

W

A

K

V

V

C

C

E

L

E

R

L

L

M

R

R

D

R

N

G

G

V

L

L

L

S

A

K

K

E

P

T

T

H

H

E

G

T

D

V

I

I

I

R
|
R

L

F

A

A

P

P

L

L

V

V

I

I

D

K

R

E

E

D

T

E

L

L

D

R

H

E

G

S

I

I

D

E

R

I

L

I

E

N

E

K

A

T

L

I

A

L

A

S

L

F

binding (1R,4R)-4-fluoro-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-2-ene-1-carboxylic acid: Y50 (= Y53), G107 (= G110), V108 (≠ A111), F142 (= F145), W143 (≠ H146), E200 (= E202), D228 (= D230), I230 (≠ V232), Q231 (= Q233), K257 (= K259), R378 (= R379)

6v8cA Design, synthesis, and mechanism of fluorine-substituted cyclohexene analogues of gama-aminobutyric acid (gaba) as selective ornithine aminotransferase inactivators
47% identity, 95% coverage: 15:405/412 of query aligns to 12:404/404 of 6v8cA

query
sites
6v8cA

E

E

A

Y

R

K

W

Y

C

G

A

A

R

H

N

N

Y
|
Y

R

H

P

P

L

L

P

P

V

V

V

A

I

L

S

E

R

R

A

G

K

K

G

G

V

I

W

Y

L

L

W

W

D

D

S

V

D

E

G

G

R

R

R

K

Y

Y

L

F

D

D

M

F

M

L

S

S

A

S

Y
|
Y

S

S

A

A

V

V

N

N

V

Q

G

G

H

H

G

C

H

H

P

P

R

K

V

I

L

V

D

N

A

A

L

L

Q

K

Q

S

Q

Q

A

V

G

D

R

K

V

L

A

T

V

L

V

T

S

S

R

R

A

A

F

F

H

Y

T

N

D

N

R

V

L

L

G

G

P

E

F

Y

L

E

A

E

R

Y

L

I

C

T

A

K

L

L

A

F

G

N

L

Y

D

H

A

K

A

V

C

L

P

P

M

M

N

N

T

T

G
|
G

A
x
V

E

E

A

A

V

G

E

E

T

T

A

A

I

C

K

K

A

L

A

A

R

R

R

K

W

W

G

G

H

Y

R

T

V

V

K

K

G

G

I

I

P

Q

D

K

G

Y

H

K

A

A

E

K

I

I

I

V

V

F

A

A

E

A

G

G

N

N

F
|
F

H
x
W

G

G

R

R

T

T

T

L

T

S

I

A

V

I

G

S

F

S

S

S

S

T

E

D

A

P

D

T

Y

S

R

Y

D

D

G

G

F

F

G

G

P

P

F

F

A

M

P

P

G

G

F

F

R

D

A

I

V

I

P

P

F

Y

G

N

D

D

A

L

A

P

A

A

V

L

E

E

A

R

A

A

I

L

-

Q

G

D

P

P

H

N

T

V

A

A

V

F

L

M

V

V

E
|
E

P

P

I

I

Q

Q

G

G

E

E

A

A

G

G

I

V

V

V

P

P

P

D

G

P

G

G

Y

Y

L

L

R

M

R

G

L

V

R

R

E

E

I

L

C

C

D

T

R

R

H

H

G

Q

V

V

L

L

L

F

I

I

L

A

D
|
D

E

E

V
x
I

Q
|
Q

S

T

G

G

L

L

G

A

R

R

T

T

G

G

A

R

W

W

F

L

A

A

F

V

E

D

H

Y

E

E

G

N

I

V

R

R

P

P

D

D

G

I

L

V

C

L

L

L

G

G

K
|
K

A

A

L

L

G

S

G

G

V

L

M

Y

P

P

V

V

S

S

A

A

F

V

V

L

A

C

R

D

G

D

L

I

I

M

D

L

M

T

F

I

E

K

P

P

G

G

N

E

H

H

G

G

S

S

T
|
T

F

Y

G

G

N

N

P

P

L

L

A

G

A

C

A

R

V

V

G

A

E

I

A

A

L

L

A

E

V

V

I

L

E

E

G

N

L

L

V

A

A

E

R

N

S

A

A

D

E

K

L

L

G

G

A

I

H

I

L

L

M

R

E

N

R

E

L

L

R

M

R

K

I

L

D

P

S

S

P

D

L

V

V

V

R

T

E

A

V

V

R

R

G

G

R

K

G

G

L

L

W

L

V

N

G

A

V

I

E

V

I

I

D

K

P

E

A

T

R

K

-

D

V

W

S

D

A

A

R

W

A

K

V

V

C

C

E

L

E

R

L

L

M

R

R

D

R

N

G

G

V

L

L

L

S

A

K

K

E

P

T

T

H

H

E

G

T

D

V

I

I

I

R
|
R

L

F

A

A

P

P

L

L

V

V

I

I

D

K

R

E

E

D

T

E

L

L

D

R

H

E

G

S

I

I

D

E

R

I

L

I

E

N

E

K

A

T

L

I

A

L

A

S

L

F

active site: F142 (= F145), E195 (= E197), D228 (= D230), Q231 (= Q233), K257 (= K259), T287 (= T289), R378 (= R379)
binding pyridoxal-5'-phosphate: G107 (= G110), V108 (≠ A111), F142 (= F145), W143 (≠ H146), D228 (= D230), I230 (≠ V232), K257 (= K259)
binding 3-aminocyclohexa-1,3-diene-1-carboxylic acid: Y20 (= Y23), Y50 (= Y53), F142 (= F145), K257 (= K259)

6oiaA (1s,3s)-3-amino-4-(perfluoropropan-2-ylidene)cyclopentane-1-carboxylic acid hydrochloride, a potent inhibitor of ornithine aminotransferase (see paper)
47% identity, 95% coverage: 15:405/412 of query aligns to 12:404/404 of 6oiaA

query
sites
6oiaA

E

E

A

Y

R

K

W

Y

C

G

A

A

R

H

N

N

Y

Y

R

H

P

P

L

L

P

P

V

V

V

A

I

L

S

E

R

R

A

G

K

K

G

G

V

I

W

Y

L

L

W

W

D

D

S

V

D

E

G

G

R

R

R

K

Y

Y

L

F

D

D

M

F

M

L

S

S

A

S

Y

Y

S

S

A

A

V

V

N

N

V

Q

G

G

H

H

G

C

H

H

P

P

R

K

V

I

L

V

D

N

A

A

L

L

Q

K

Q

S

Q

Q

A

V

G

D

R

K

V

L

A

T

V

L

V

T

S

S

R

R

A

A

F

F

H

Y

T

N

D

N

R

V

L

L

G

G

P

E

F

Y

L

E

A

E

R

Y

L

I

C

T

A

K

L

L

A

F

G

N

L

Y

D

H

A

K

A

V

C

L

P

P

M

M

N

N

T

T

G
|
G

A
x
V

E

E

A

A

V

G

E

E

T

T

A

A

I

C

K

K

A

L

A

A

R

R

R

K

W

W

G

G

H

Y

R

T

V

V

K

K

G

G

I

I

P

Q

D

K

G

Y

H

K

A

A

E

K

I

I

I

V

V

F

A

A

E

A

G

G

N

N

F
|
F

H
x
W

G

G

R

R

T

T

T

L

T

S

I

A

V

I

G

S

F

S

S

S

S

T

E

D

A

P

D

T

Y

S

R

Y

D

D

G

G

F

F

G

G

P

P

F

F

A

M

P

P

G

G

F

F

R

D

A

I

V

I

P

P

F

Y

G

N

D

D

A

L

A

P

A

A

V

L

E

E

A

R

A

A

I

L

-

Q

G

D

P

P

H

N

T

V

A

A

V

F

L

M

V

V

E
|
E

P

P

I

I

Q

Q

G

G

E

E

A

A

G

G

I

V

V

V

P

P

P

D

G

P

G

G

Y

Y

L

L

R

M

R

G

L

V

R

R

E

E

I

L

C

C

D

T

R

R

H

H

G

Q

V

V

L

L

L

F

I

I

L

A

D
|
D

E

E

V
x
I

Q
|
Q

S

T

G

G

L

L

G

A

R

R

T

T

G

G

A

R

W

W

F

L

A

A

F

V

E

D

H

Y

E

E

G

N

I

V

R

R

P

P

D

D

G

I

L

V

C

L

L

L

G

G

K
|
K

A

A

L

L

G

S

G

G

V

L

M

Y

P

P

V

V

S

S

A

A

F

V

V

L

A

C

R

D

G

D

L

I

I

M

D

L

M

T

F

I

E

K

P

P

G

G

N

E

H

H

G

G

S
|
S

T
|
T

F

Y

G

G

N

N

P

P

L

L

A

G

A

C

A

R

V

V

G

A

E

I

A

A

L

L

A

E

V

V

I

L

E

E

G

N

L

L

V

A

A

E

R

N

S

A

A

D

E

K

L

L

G

G

A

I

H

I

L

L

M

R

E

N

R

E

L

L

R

M

R

K

I

L

D

P

S

S

P

D

L

V

V

V

R

T

E

A

V

V

R

R

G

G

R

K

G

G

L

L

W

L

V

N

G

A

V

I

E

V

I

I

D

K

P

E

A

T

R

K

-

D

V

W

S

D

A

A

R

W

A

K

V

V

C

C

E

L

E

R

L

L

M

R

R

D

R

N

G

G

V

L

L

L

S

A

K

K

E

P

T

T

H

H

E

G

T

D

V

I

I

I

R
|
R

L

F

A

A

P

P

L

L

V

V

I

I

D

K

R

E

E

D

T

E

L

L

D

R

H

E

G

S

I

I

D

E

R

I

L

I

E

N

E

K

A

T

L

I

A

L

A

S

L

F

active site: F142 (= F145), E195 (= E197), D228 (= D230), Q231 (= Q233), K257 (= K259), T287 (= T289), R378 (= R379)
binding (1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid: S286 (= S288), T287 (= T289)
binding pyridoxal-5'-phosphate: G107 (= G110), V108 (≠ A111), F142 (= F145), W143 (≠ H146), D228 (= D230), I230 (≠ V232), K257 (= K259)

5vwoA Ornithine aminotransferase inactivated by (1r,3s,4s)-3-amino-4- fluorocyclopentane-1-carboxylic acid (fcp) (see paper)
47% identity, 95% coverage: 15:405/412 of query aligns to 12:404/404 of 5vwoA

query
sites
5vwoA

E

E

A

Y

R

K

W

Y

C

G

A

A

R

H

N

N

Y

Y

R

H

P

P

L

L

P

P

V

V

V

A

I

L

S

E

R

R

A

G

K

K

G

G

V

I

W

Y

L

L

W

W

D

D

S

V

D

E

G

G

R

R

R

K

Y

Y

L

F

D

D

M

F

M

L

S

S

A

S

Y
|
Y

S

S

A

A

V

V

N

N

V

Q

G

G

H

H

G

C

H

H

P

P

R

K

V

I

L

V

D

N

A

A

L

L

Q

K

Q

S

Q

Q

A

V

G

D

R

K

V

L

A

T

V

L

V

T

S

S

R

R

A

A

F

F

H

Y

T

N

D

N

R

V

L

L

G

G

P

E

F

Y

L

E

A

E

R

Y

L

I

C

T

A

K

L

L

A

F

G

N

L

Y

D

H

A

K

A

V

C

L

P

P

M

M

N

N

T

T

G
|
G

A
x
V

E

E

A

A

V

G

E

E

T

T

A

A

I

C

K

K

A

L

A

A

R

R

R

K

W

W

G

G

H

Y

R

T

V

V

K

K

G

G

I

I

P

Q

D

K

G

Y

H

K

A

A

E

K

I

I

I

V

V

F

A

A

E

A

G

G

N

N

F
|
F

H
x
W

G
|
G

R
|
R

T

T

T

L

T

S

I

A

V

I

G

S

F

S

S

S

S

T

E

D

A

P

D

T

Y

S

R

Y

D

D

G

G

F

F

G

G

P

P

F

F

A

M

P

P

G

G

F

F

R

D

A

I

V

I

P

P

F

Y

G

N

D

D

A

L

A

P

A

A

V

L

E

E

A

R

A

A

I

L

-

Q

G

D

P

P

H

N

T

V

A

A

V

F

L

M

V

V

E
|
E

P

P

I

I

Q

Q

G

G

E
|
E

A

A

G

G

I

V

V

V

P

P

P

D

G

P

G

G

Y

Y

L

L

R

M

R

G

L

V

R

R

E

E

I

L

C

C

D

T

R

R

H

H

G

Q

V

V

L

L

L

F

I

I

L

A

D
|
D

E

E

V
x
I

Q
|
Q

S

T

G

G

L

L

G

A

R

R

T

T

G

G

A

R

W

W

F

L

A

A

F

V

E

D

H

Y

E

E

G

N

I

V

R

R

P

P

D

D

G

I

L

V

C

L

L

L

G

G

K
|
K

A

A

L

L

G

S

G

G

V

L

M

Y

P

P

V

V

S

S

A

A

F

V

V

L

A

C

R

D

G

D

L

I

I

M

D

L

M

T

F

I

E

K

P

P

G

G

N

E

H

H

G

G

S

S

T
|
T

F

Y

G

G

N

N

P

P

L

L

A

G

A

C

A

R

V

V

G

A

E

I

A

A

L

L

A

E

V

V

I

L

E

E

G

N

L

L

V

A

A

E

R

N

S

A

A

D

E

K

L

L

G

G

A

I

H

I

L

L

M

R

E

N

R

E

L

L

R

M

R

K

I

L

D

P

S

S

P

D

L

V

V

V

R

T

E

A

V

V

R

R

G

G

R

K

G

G

L

L

W

L

V

N

G

A

V

I

E

V

I

I

D

K

P

E

A

T

R

K

-

D

V

W

S

D

A

A

R

W

A

K

V

V

C

C

E

L

E

R

L

L

M

R

R

D

R

N

G

G

V

L

L

L

S

A

K

K

E

P

T

T

H

H

E

G

T

D

V

I

I

I

R
|
R

L

F

A

A

P

P

L

L

V

V

I

I

D

K

R

E

E

D

T

E

L

L

D

R

H

E

G

S

I

I

D

E

R

I

L

I

E

N

E

K

A

T

L

I

A

L

A

S

L

F

active site: F142 (= F145), E195 (= E197), D228 (= D230), Q231 (= Q233), K257 (= K259), T287 (= T289), R378 (= R379)
binding (1S,3S,4E)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-4-iminocyclopentane-1-carboxylic acid: Y50 (= Y53), G107 (= G110), V108 (≠ A111), F142 (= F145), W143 (≠ H146), G144 (= G147), R145 (= R148), E200 (= E202), D228 (= D230), I230 (≠ V232), Q231 (= Q233), K257 (= K259)

2oatA Ornithine aminotransferase complexed with 5-fluoromethylornithine (see paper)
47% identity, 95% coverage: 15:405/412 of query aligns to 12:404/404 of 2oatA

query
sites
2oatA

E

E

A

Y

R

K

W

Y

C

G

A

A

R

H

N

N

Y
|
Y

R

H

P

P

L

L

P

P

V

V

V

A

I

L

S

E

R

R

A

G

K

K

G

G

V

I

W

Y

L

L

W

W

D

D

S

V

D

E

G

G

R

R

R

K

Y

Y

L

F

D

D

M

F

M

L

S

S

A

S

Y

Y

S

S

A

A

V

V

N

N

V

Q

G

G

H

H

G

C

H

H

P

P

R

K

V

I

L

V

D

N

A

A

L

L

Q

K

Q

S

Q

Q

A

V

G

D

R

K

V

L

A

T

V

L

V

T

S

S

R

R

A

A

F

F

H

Y

T

N

D

N

R

V

L

L

G

G

P

E

F

Y

L

E

A

E

R

Y

L

I

C

T

A

K

L

L

A

F

G

N

L

Y

D

H

A

K

A

V

C

L

P

P

M

M

N

N

T

T

G
|
G

A
x
V

E

E

A

A

V

G

E

E

T

T

A

A

I

C

K

K

A

L

A

A

R

R

R

K

W

W

G

G

H

Y

R

T

V

V

K

K

G

G

I

I

P

Q

D

K

G

Y

H

K

A

A

E

K

I

I

I

V

V

F

A

A

E

A

G

G

N

N

F
|
F

H
x
W

G

G

R
|
R

T

T

T

L

T

S

I

A

V

I

G

S

F

S

S

S

S

T

E

D

A

P

D

T

Y

S

R

Y

D

D

G

G

F

F

G

G

P

P

F

F

A

M

P

P

G

G

F

F

R

D

A

I

V

I

P

P

F

Y

G

N

D

D

A

L

A

P

A

A

V

L

E

E

A

R

A

A

I

L

-

Q

G

D

P

P

H

N

T

V

A

A

V

F

L

M

V

V

E
|
E

P

P

I

I

Q

Q

G

G

E
|
E

A

A

G

G

I

V

V

V

P

P

P

D

G

P

G

G

Y

Y

L

L

R

M

R

G

L

V

R

R

E

E

I

L

C

C

D

T

R

R

H

H

G

Q

V

V

L

L

L

F

I

I

L

A

D
|
D

E

E

V

I

Q
|
Q

S

T

G

G

L

L

G

A

R

R

T

T

G

G

A

R

W

W

F

L

A

A

F

V

E

D

H

Y

E

E

G

N

I

V

R

R

P

P

D

D

G

I

L

V

C

L

L

L

G

G

K
|
K

A

A

L

L

G

S

G

G

V

L

M

Y

P

P

V

V

S

S

A

A

F

V

V

L

A

C

R

D

G

D

L

I

I

M

D

L

M

T

F

I

E

K

P

P

G

G

N

E

H

H

G
|
G

S

S

T
|
T

F

Y

G

G

N

N

P

P

L

L

A

G

A

C

A

R

V

V

G

A

E

I

A

A

L

L

A

E

V

V

I

L

E

E

G

N

L

L

V

A

A

E

R

N

S

A

A

D

E

K

L

L

G

G

A

I

H

I

L

L

M

R

E

N

R

E

L

L

R

M

R

K

I

L

D

P

S

S

P

D

L

V

V

V

R

T

E

A

V

V

R

R

G

G

R

K

G

G

L

L

W

L

V

N

G

A

V

I

E

V

I

I

D

K

P

E

A

T

R

K

-

D

V

W

S

D

A

A

R

W

A

K

V

V

C

C

E

L

E

R

L

L

M

R

R

D

R

N

G

G

V

L

L

L

S

A

K

K

E

P

T

T

H

H

E

G

T

D

V

I

I

I

R
|
R

L

F

A

A

P

P

L

L

V

V

I

I

D

K

R

E

E

D

T

E

L

L

D

R

H

E

G

S

I

I

D

E

R

I

L

I

E

N

E

K

A

T

L

I

A

L

A

S

L

F

active site: F142 (= F145), E195 (= E197), D228 (= D230), Q231 (= Q233), K257 (= K259), T287 (= T289), R378 (= R379)
binding 1-amino-7-(2-methyl-3-oxido-5-((phosphonoxy)methyl)-4-pyridoxal-5-oxo-6-heptenate: Y20 (= Y23), G107 (= G110), V108 (≠ A111), F142 (= F145), W143 (≠ H146), R145 (= R148), E195 (= E197), E200 (= E202), D228 (= D230), Q231 (= Q233), K257 (= K259), G285 (= G287), T287 (= T289)

Query Sequence

>WP_012565785.1 NCBI__GCF_000016185.1:WP_012565785.1
MDGGFGAAGGAMAIEARWCARNYRPLPVVISRAKGVWLWDSDGRRYLDMMSAYSAVNVGH
GHPRVLDALQQQAGRVAVVSRAFHTDRLGPFLARLCALAGLDAACPMNTGAEAVETAIKA
ARRWGHRVKGIPDGHAEIIVAEGNFHGRTTTIVGFSSEADYRDGFGPFAPGFRAVPFGDA
AAVEAAIGPHTAAVLVEPIQGEAGIVVPPGGYLRRLREICDRHGVLLILDEVQSGLGRTG
AWFAFEHEGIRPDGLCLGKALGGGVMPVSAFVARRGLIDMFEPGNHGSTFGGNPLAAAVG
EAALAVIEEEGLVARSAELGAHLMERLRRIDSPLVREVRGRGLWVGVEIDPARVSARAVC
EELMRRGVLSKETHETVIRLAPPLVIDRETLDHGIDRLEEALAALAAGPAAA

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