SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing 7025360 Shewana3_2520 aminotransferase (RefSeq) 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)

P12995 Adenosylmethionine-8-amino-7-oxononanoate aminotransferase; 7,8-diamino-pelargonic acid aminotransferase; DAPA AT; DAPA aminotransferase; 7,8-diaminononanoate synthase; DANS; Diaminopelargonic acid synthase; EC 2.6.1.62 from Escherichia coli (strain K12) (see 4 papers)
60% identity, 93% coverage: 6:426/452 of query aligns to 5:419/429 of P12995

query
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P12995

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Y17 (= Y18) mutation to F: Severely reduces the aminotransferase activity.
W52 (= W53) binding
GS 112:113 (= GS 113:114) binding
Y144 (= Y151) mutation to F: Severely reduces the aminotransferase activity.
D147 (= D154) mutation to N: Loss of aminotransferase activity.
D245 (= D252) binding
R253 (= R260) mutation to A: Has only a small effect on the rate of reaction with DAPA.; mutation to K: Increases aminotransferase activity toward SAM.; mutation to M: Loss of aminotransferase activity.; mutation to Q: Increases aminotransferase activity toward SAM.
K274 (= K281) binding ; modified: N6-(pyridoxal phosphate)lysine
G307 (= G314) binding
PT 308:309 (= PT 315:316) binding
R391 (= R398) binding ; mutation to A: Reduces aminotransferase activity.

6ed7A Crystal structure of 7,8-diaminopelargonic acid synthase bound to inhibitor mac13772
60% identity, 93% coverage: 6:426/452 of query aligns to 5:419/429 of 6ed7A

query
sites
6ed7A

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active site: Y17 (= Y18), Y144 (= Y151), D245 (= D252), K274 (= K281)
binding 2-[(2-nitrophenyl)sulfanyl]acetohydrazide: Y17 (= Y18), W52 (= W53), W52 (= W53), Y144 (= Y151), D147 (= D154), A217 (= A224), K274 (= K281), R391 (= R398), F393 (= F400), F393 (= F400)
binding pyridoxal-5'-phosphate: G112 (= G113), S113 (= S114), Y144 (= Y151), H145 (= H152), D245 (= D252), I247 (= I254), K274 (= K281)

1mlzA Crystal structure of 7,8-diaminopelargonic acid synthase in complex with the trans-isomer of amiclenomycin. (see paper)
60% identity, 93% coverage: 6:426/452 of query aligns to 5:418/427 of 1mlzA

query
sites
1mlzA

D

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G

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S

P

S

Q

Q

Q

L

L

T

Q

R

R

L

L

T

T

Q

A

A

A

M

V

K

N

Q

R

active site: Y17 (= Y18), Y144 (= Y151), E210 (= E218), D244 (= D252), A247 (= A255), K273 (= K281), Y397 (= Y405)
binding pyridoxal-5'-phosphate: G112 (= G113), S113 (= S114), Y144 (= Y151), H145 (= H152), D244 (= D252), I246 (= I254), K273 (= K281), P307 (= P315), T308 (= T316)
binding trans-amiclenomycin: W52 (= W53), W53 (= W54), Y144 (= Y151), K273 (= K281), R390 (= R398), F392 (= F400)

1mlyA Crystal structure of 7,8-diaminopelargonic acid synthase in complex with the cis isomer of amiclenomycin (see paper)
60% identity, 93% coverage: 6:426/452 of query aligns to 5:418/427 of 1mlyA

query
sites
1mlyA

D

D

L

L

D

A

F

F

D

D

S

Q

A

R

H

H

I

I

W

L

H

H

P

P

Y
|
Y

T

T

S

S

M

M

T

T

R

S

A

P

L

L

P

P

V

V

Y

Y

G

P

V

V

H

V

S

S

A

A

Q

E

G

G

C

C

E

E

L

L

E

I

L

L

V

S

D

D

G

G

R

R

K

R

L

L

I

V

D

D

G

G

T

M

S

S

W
|
W

A

A

C

A

V

I

H

H

G

G

Y

Y

G

N

H

H

P

P

A

Q

I

L

L

N

T

A

A

A

M

M

E

K

R

S

Q

Q

L

I

H

D

Q

A

L

M

S

S

H

H

V

V

M

M

F

F

G

G

I

I

T

T

H

H

E

A

P

P

A

A

I

I

T

E

L

L

C

C

K

R

K

K

L

L

L

V

A

A

M

M

T

T

C

P

E

Q

P

P

L

L

T

E

K

C

V

V

F

F

L

L

C

A

D

D

S

S

G
|
G

S
|
S

I

V

A

A

V

V

E

E

V

V

A

A

I

M

K

K

M

M

A

A

L

L

Q

Q

Y

Y

W

W

Q

Q

G

-

Q

-

D

-

L

-

P

-

L

-

A

A

Q

K

K

G

A

E

Q

A

K

R

Q

Q

R

R

I

F

L

L

T

T

V

F

K

R

K

N

G

G

Y
|
Y

H
|
H

G

G

D

D

T

T

F

F

A

G

A

A

M

M

S

S

V

V

C

C

D

D

P

P

E

D

G

N

G

S

M

M

H

H

T

S

M

L

F

W

G

K

E

G

A

Y

V

L

T

P

K

E

Q

N

C

L

F

F

V

A

D

P

A

A

P

P

Q

Q

T

S

P

R

F

M

G

G

E

E

P

-

L

W

R

D

Q

E

D

R

D

D

L

M

A

V

P

G

M

F

Q

A

R

R

I

L

L

M

R

A

E

A

Q

H

H

R

P

H

E

E

I

I

A

A

V

V

I

I

E
|
E

P

P

I

I

M

V

Q

Q

G

G

A

A

G

G

M

M

R

R

F

M

Y

Y

S

H

S

P

E

E

Y

W

L

L

R

K

G

R

L

I

R

R

A

K

L

I

C

C

D

D

E

R

Y

E

N

G

V

I

L

L

I

I

L

A

D
|
D

E

E

I
|
I

A
|
A

T

T

G

G

F

F

G

G

R

R

T

T

G

G

K

K

L

L

F

F

A

A

Y

C

E

E

H

H

A

A

D

E

I

I

T

A

P

P

D

D

I

I

L

L

C

C

L

L

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

T

I

M

S

T

L

L

A

S

A

A

T

T

L

L

C

T

T

T

D

R

N

E

V

V

A

A

Q

E

G

T

I

I

S

S

Q

N

S

G

P

E

A

A

G

G

V

C

F

F

M

M

H

H

G

G

P
|
P

T
|
T

F

F

M

M

G

G

N

N

P

P

L

L

A

A

C

C

A

A

C

N

A

A

S

S

L

L

D

A

L

I

I

L

N

E

Q

S

Q

G

E

D

W

W

P

Q

A

Q

Q

Q

V

V

A

A

A

D

I

I

E

E

Q

V

Q

Q

M

L

Q

R

R

E

E

Q

L

L

A

A

D

P

A

A

I

R

D

D

I

A

P

E

S

M

V

V

K

A

E

D

V

V

R

R

V

V

L

L

G

G

A

A

V

I

G

G

V

V

L

V

E

E

M

T

H

T

Q

H

A

P

V

V

N

N

T

M

A

A

L

L

Q

Q

Q

K

Q

F

F

F

V

V

D

E

L

Q

G

G

V

V

W

W

V

I

R
|
R

P

P

F
|
F

A

G

N

K

L

L

I

I

Y
|
Y

I

L

M

M

P

P

Y

Y

V

I

I

I

S

L

S

P

S

Q

Q

Q

L

L

T

Q

R

R

L

L

T

T

Q

A

A

A

M

V

K

N

Q

R

active site: Y17 (= Y18), Y144 (= Y151), E210 (= E218), D244 (= D252), A247 (= A255), K273 (= K281), Y397 (= Y405)
binding cis-amiclenomycin: W52 (= W53), W53 (= W54), K273 (= K281), R390 (= R398), F392 (= F400)
binding pyridoxal-5'-phosphate: G112 (= G113), S113 (= S114), Y144 (= Y151), H145 (= H152), D244 (= D252), I246 (= I254), K273 (= K281), P307 (= P315), T308 (= T316)

1dtyA Crystal structure of adenosylmethionine-8-amino-7-oxonanoate aminotransferase with pyridoxal phosphate cofactor.
59% identity, 93% coverage: 6:426/452 of query aligns to 5:419/429 of 1dtyA

query
sites
1dtyA

D

D

L

L

D

A

F

F

D

D

S

E

A

R

H

H

I

I

W

W

H

H

P

P

Y
|
Y

T

T

S

S

M

M

T

T

R

S

A

P

L

L

P

P

V

V

Y

Y

G

P

V

V

H

V

S

S

A

A

Q

E

G

G

C

C

E

E

L

L

E

I

L

L

V

S

D

D

G

G

R

R

K

R

L

L

I

V

D

D

G

G

T

M

S

S

W

W

A

A

C

A

V

I

H

H

G

G

Y

Y

G

N

H

H

P

P

A

Q

I

L

L

N

T

A

A

A

M

M

E

K

R

S

Q

Q

L

I

H

D

Q

A

L

M

S

S

H

H

V

V

M

M

F

F

G

G

G

E

I

I

T

T

H

H

E

A

P

P

A

A

I

I

T

E

L

L

C

C

K

R

K

K

L

L

L

V

A

A

M

M

T

T

C

P

E

Q

P

P

L

L

T

E

K

C

V

V

F

F

L

L

C

A

D

D

S

S

G
|
G

S
|
S

I

V

A

A

V

V

E

E

V

V

A

A

I

M

K

K

M

M

A

A

L

L

Q

Q

Y

Y

W

W

Q

D

G

-

Q

-

D

-

L

-

P

-

L

-

A

A

Q

K

K

G

A

E

Q

A

K

R

Q

D

R

R

I

F

L

L

T

T

V

F

K

R

K

N

G

G

Y
|
Y

H
|
H

G

G

D

D

T

T

F

F

A

G

A

A

M

M

S

S

V

V

C

C

D

D

P

P

E

D

G

N

G

S

M

M

H

H

T

S

M

L

F

W

G

K

E

G

A

Y

V

L

T

P

K

E

Q

N

C

L

F

F

V

A

D

P

A

A

P

P

Q

Q

T

S

P

R

F

M

G

D

E

G

P

E

L

W

R

D

Q

E

D

R

D

D

L

M

A

V

P

G

M

F

Q

A

R

R

I

L

L

M

R

A

E

A

Q

H

H

R

P

H

E

E

I

I

A

A

V

V

I

I

E
|
E

P

P

I

I

M

V

Q

Q

G

G

A

A

G

G

M

M

R

R

F

M

Y

Y

S

H

S

P

E

E

Y

W

L

L

R

K

G

R

L

I

R

R

A

K

L

I

C

C

D

D

E

R

Y

E

N

G

V

I

L

L

I

I

L

A

D
|
D

E

E

I
|
I

A
|
A

T

T

G

G

F

F

G

G

R

R

T

T

G

G

K

K

L

L

F

F

A

A

Y

C

E

E

H

H

A

A

D

E

I

I

T

A

P

P

D

D

I

I

L

L

C

C

L

L

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

T

I

M

S

T

L

L

A

S

A

A

T

T

L

L

C

T

T

T

D

R

N

E

V

V

A

A

Q

E

G

T

I

I

S

S

Q

D

S

G

P

E

A

A

G

G

V

C

F

F

M

M

H

H

G

G

P

P

T

T

F

F

M

M

G

G

N

N

P

P

L

L

A

A

C

C

A

A

C

N

A

A

S

S

L

L

D

A

L

I

I

L

N

E

Q

S

Q

G

E

D

W

W

P

Q

A

Q

Q

Q

V

V

A

A

A

D

I

I

E

E

Q

V

Q

Q

M

L

Q

R

R

E

E

Q

L

L

A

A

D

P

A

A

I

R

D

D

I

A

P

E

S

M

V

V

K

A

E

D

V

V

R

R

V

V

L

L

G

G

A

A

V

I

G

G

V

V

L

V

E

E

M

T

H

T

Q

H

A

P

V

V

N

N

T

M

A

A

L

L

Q

Q

Q

K

Q

F

F

F

V

V

D

E

L

Q

G

G

V

V

W

W

V

I

R

R

P

P

F

F

A

G

N

K

L

L

I

I

Y
|
Y

I

L

M

M

P

P

Y

Y

V

I

I

I

S

L

S

P

S

Q

Q

Q

L

L

T

Q

R

R

L

L

T

T

Q

A

A

A

M

V

K

N

Q

R

active site: Y17 (= Y18), Y144 (= Y151), E211 (= E218), D245 (= D252), A248 (= A255), K274 (= K281), Y398 (= Y405)
binding pyridoxal-5'-phosphate: G112 (= G113), S113 (= S114), Y144 (= Y151), H145 (= H152), D245 (= D252), I247 (= I254), K274 (= K281)

1qj3A Crystal structure of 7,8-diaminopelargonic acid synthase in complex with 7-keto-8-aminopelargonic acid (see paper)
59% identity, 93% coverage: 6:426/452 of query aligns to 5:407/416 of 1qj3A

query
sites
1qj3A

D

D

L

L

D

A

F

F

D

D

S

Q

A

R

H

H

I

I

W

L

H

H

P

P

Y
|
Y

T

T

S

S

M

M

T

T

R

S

A

P

L

L

P

P

V

V

Y

Y

G

P

V

V

H

V

S

S

A

A

Q

E

G

G

C

C

E

E

L

L

E

I

L

L

V

S

D

D

G

G

R

R

K

R

L

L

I

V

D

D

G

G

T

M

S

S

W
|
W

W

W

A

A

C

A

V

I

H

H

G

G

Y

Y

G

N

H

H

P

P

A

Q

I

L

L

N

T

A

A

A

M

M

E

K

R

S

Q

Q

L

I

H

D

Q

A

L

M

S

S

H

H

V

V

M

M

F

F

G

G

I

I

T

T

H

H

E

A

P

P

A

A

I

I

T

E

L

L

C

C

K

R

K

K

L

L

L

V

A

A

M

M

T

T

C

P

E

Q

P

P

L

L

T

E

K

C

V

V

F

F

L

L

C

A

D

D

S

S

G
|
G

S
|
S

I

V

A

A

V

V

E

E

V

V

A

A

I

M

K

K

M

M

A

A

L

L

Q

Q

Y

Y

W

W

Q

Q

G

-

Q

-

D

-

L

-

P

-

L

-

A

A

Q

K

K

G

A

E

Q

A

K

R

Q

Q

R

R

I

F

L

L

T

T

V

F

K

R

K

N

G

G

Y
|
Y

H
|
H

G
|
G

D

D

T

T

F

F

A

G

A

A

M

M

S

S

V

V

C

C

D

D

P

P

E

D

G

N

G

-

M

-

H

-

T

-

M

-

F

-

G

-

E

-

A

-

V

L

T

P

K

E

Q

N

C

L

F

F

V

A

D

P

A

A

P

P

Q

Q

T

S

P

R

F

M

G

G

E

E

P

-

L

W

R

D

Q

E

D

R

D

D

L

M

A

V

P

G

M

F

Q

A

R

R

I

L

L

M

R

A

E

A

Q

H

H

R

P

H

E

E

I

I

A

A

V

V

I

I

E
|
E

P

P

I

I

M

V

Q

Q

G

G

A

A

G

G

M

M

R

R

F

M

Y

Y

S

H

S

P

E

E

Y

W

L

L

R

K

G

R

L

I

R

R

A

K

L

I

C

C

D

D

E

R

Y

E

N

G

V

I

L

L

I

I

L

A

D
|
D

E

E

I
|
I

A
|
A

T

T

G

G

F

F

G

G

R

R

T

T

G

G

K

K

L

L

F

F

A

A

Y

C

E

E

H

H

A

A

D

E

I

I

T

A

P

P

D

D

I

I

L

L

C

C

L

L

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

T

I

M

S

T

L

L

A

S

A

A

T

T

L

L

C

T

T

T

D

R

N

E

V

V

A

A

Q

E

G

T

I

I

S

S

Q

N

S

-

P

-

A

G

G

G

V

C

F

F

M

M

H

H

G

G

P

P

T

T

F

F

M

M

G

G

N

N

P

P

L

L

A

A

C

C

A

A

C

N

A

A

S

S

L

L

D

A

L

I

I

L

N

E

Q

S

Q

G

E

D

W

W

P

Q

A

Q

Q

Q

V

V

A

A

A

D

I

I

E

E

Q

V

Q

Q

M

L

Q

R

R

E

E

Q

L

L

A

A

D

P

A

A

I

R

D

D

I

A

P

E

S

M

V

V

K

A

E

D

V

V

R

R

V

V

L

L

G

G

A

A

V

I

G

G

V

V

L

V

E

E

M

T

H

T

Q

H

A

P

V

V

N

N

T

M

A

A

L

L

Q

Q

Q

K

Q

F

F

F

V

V

D

E

L

Q

G

G

V

V

W

W

V

I

R
|
R

P

P

F
|
F

A

G

N

K

L

L

I

I

Y
|
Y

I

L

M

M

P

P

Y

Y

V

I

I

I

S

L

S

P

S

Q

Q

Q

L

L

T

Q

R

R

L

L

T

T

Q

A

A

A

M

V

K

N

Q

R

active site: Y17 (= Y18), Y144 (= Y151), E201 (= E218), D235 (= D252), A238 (= A255), K264 (= K281), Y386 (= Y405)
binding 7-keto-8-aminopelargonic acid: Y17 (= Y18), W52 (= W53), Y144 (= Y151), K264 (= K281), R379 (= R398), F381 (= F400)
binding pyridoxal-5'-phosphate: G112 (= G113), S113 (= S114), Y144 (= Y151), H145 (= H152), G146 (= G153), D235 (= D252), I237 (= I254), A238 (= A255), K264 (= K281)

6erkA Crystal structure of diaminopelargonic acid aminotransferase from psychrobacter cryohalolentis (see paper)
52% identity, 94% coverage: 8:430/452 of query aligns to 8:415/420 of 6erkA

query
sites
6erkA

D

D

F

F

D

D

S

Q

A

Q

H

H

I

L

W

W

H

H

P

P

Y
|
Y

T

A

S

S

M

L

T

P

R

P

A

T

L

Y

P

P

V

N

Y

I

G

V

V

I

H

D

S

R

A

A

Q

E

G

G

C

I

E

Y

L

I

E

V

L

T

V

E

D

D

G

G

R

T

K

R

L

L

I

I

D

D

G

G

T

M

S

S

W

W

A

A

C

S

V

V

H

H

G

G

Y

Y

G

N

H

H

P

P

A

K

I

L

L

N

T

A

A

A

M

M

E

I

R

E

Q

Q

L

L

H

G

Q

K

L

M

S

A

H

H

V

V

M

M

F

F

G

G

I

L

T

T

H

H

E

Q

P

P

A

A

I

I

T

D

L

L

C

G

K

K

L

L

A

S

M

I

T

V

C

P

E

A

P

G

L

L

T

D

K

A

V

I

F

F

L

Y

C

A

D

D

S

S

G
|
G

S
|
S

I

I

A

A

V

V

E

E

V

V

A

A

I

L

K

K

M

M

A

A

L

L

Q

Q

Y

Y

W

Q

Q

I

G

A

Q

-

D

-

L

-

P

-

L

-

A

A

Q

K

K

R

A

P

Q

S

K

K

Q

C

R

Q

I

F

L

A

T

S

V

T

K

H

K

S

G

G

Y
|
Y

H
x
Y

G

G

D

D

T

T

F

W

A

H

A

A

M

M

S

S

V

V

C

C

D

D

P

K

E

Q

G

L

G

P

M

M

H

-

T

-

M

-

F

-

G

-

E

-

A

-

V

-

T

-

K

-

Q

Q

C

H

F

F

V

V

D

A

A

A

P

P

Q

P

T

M

P

G

F

F

G

E

E

R

P

D

L

L

R

T

Q

Q

D

S

D

E

L

R

A

E

P

A

M

L

Q

T

R

E

I

F

L

F

R

V

E

K

Q

N

H

S

P

D

E

K

I

L

A

A

A

G

V

F

I

I

E
|
E

P

P

I

I

M

I

Q

Q

G

G

A

A

G

G

M

M

R

R

F

F

Y

Y

S

S

S

P

E

Q

Y

Y

L

L

R

Q

G

L

L

L

R

R

A

K

L

L

C

C

D

D

E

E

Y

Y

N

D

V

V

L

L

I

I

L

A

D
|
D

E

E

I
|
I

A

A

T

T

G

G

F

F

G

G

R

R

T

S

G

G

K

K

L

L

F

F

A

A

Y

C

E

E

H

H

A

A

D

A

I

I

T

S

P

P

D

D

I

I

L

M

C

T

L

I

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

I

M

S

T

L

F

A

A

T

T

L

L

C

S

T

T

D

R

N

E

V

I

A

A

Q

D

G

T

I

I

S

S

Q

Q

S

S

P

D

A

Y

G

P

V

A

F

L

M

M

H

H

G

G

P

P

T

T

F

F

M

M

G

G

N

N

P

P

L

L

A

A

C

C

A

A

A

V

A

A

C

C

A

A

S

S

L

I

D

D

L

L

I

I

N

V

Q

S

Q

Y

E

D

W

I

P

E

A

A

Q

R

V

T

A

E

A

N

I

M

E

Q

Q

A

Q

I

M

M

Q

N

R

E

E

Q

L

L

A

A

D

P

A

A

I

V

D

S

I

L

P

E

S

G

V

V

K

K

E

E

V

V

R

R

V

C

L

L

G

G

A

A

V

V

G

A

V

V

L

I

E

E

M

L

H

N

Q

E

A

A

V

V

N

D

T

M

A

P

A

I

L

F

Q

Q

Q

T

Q

L

F

L

V

I

D

N

L

N

G

G

V

I

W

W

V

V

R

R

P

P

F

F

A

G

N

K

L

L

I

V

Y

Y

I

I

M

M

P

P

Y

Y

V

V

I

I

S

T

S

D

Q

E

L

L

T

T

R

T

L

L

T

C

Q

Q

A

A

M

L

K

L

Q

K

V

V

A

V

A

S

T

S

active site: Y18 (= Y18), Y146 (= Y151), D237 (= D252), K266 (= K281)
binding pyridoxal-5'-phosphate: G113 (= G113), S114 (= S114), Y147 (≠ H152), E203 (= E218), D237 (= D252), I239 (= I254), K266 (= K281)

4w1vA Crystal structure of 7,8-diaminopelargonic acid synthase (bioa) from mycobacterium tuberculosis, complexed with a thiazole inhibitor (see paper)
51% identity, 93% coverage: 10:428/452 of query aligns to 10:420/425 of 4w1vA

query
sites
4w1vA

D

D

S

G

A

A

H

H

I

L

W

W

H

H

P
|
P

Y
|
Y

T

S

S

S

M

I

T

G

R

R

A

S

L

-

P

P

V

V

Y

V

G

A

V

V

H

-

S

A

A

A

Q

H

G

G

C

A

E

W

L

L

E

T

L

L

V

I

-

R

D

D

G

G

R

Q

-

P

-

I

K

E

L

V

I

L

D

D

G

A

T

M

S

S

W
|
W

W

W

A

T

C

A

V

I

H

H

G

G

Y

H

G

G

H

H

P

P

A

A

I

L

L

D

T

Q

A

A

M

L

E

T

R

T

Q

Q

L

L

H

R

Q

V

L

M

S

N

H

H

V

V

M
|
M

F

F

G
|
G

G

G

I

L

T

T

H

H

E

E

P

P

A

A

I

A

T

R

L

L

C

A

K

K

K

L

L

L

L

V

A

D

M

I

T

T

C

P

E

A

P

G

L

L

T

D

K

T

V

V

F

F

L

F

C

S

D

D

S

S

G
|
G

S
|
S

I

V

A

S

V

V

E

E

V

V

A

A

I

A

K

K

M

M

A

A

L

L

Q

Q

Y

Y

W

W

Q

R

G

G

Q

R

D

G

L

L

P

P

L

-

A

-

Q

-

K

-

A

-

Q

G

K

K

Q

R

R

R

I

L

L

M

T

T

V

W

K

R

K

G

G

G

Y
|
Y

H
|
H

G

G

D

D

T

T

F

F

A

L

A

A

M

M

S

S

V

I

C

C

D

D

P

P

E

H

G

G

M

M

H

H

T

S

M

L

F

W

G

T

E

D

A

V

V

L

T

A

K

A

Q

Q

C

V

F

F

V

-

D

-

A

A

P

P

Q

Q

T

V

P

P

F

-

G

-

E

-

P

-

L

-

R

R

Q

D

D

Y

D

D

-

P

-

A

-

Y

L

S

A

A

P

A

M

F

Q

E

R

A

I

Q

L

L

R

A

E

Q

Q

H

H

A

P

G

E

E

I

L

A

A

V

V

I

V

E
|
E

P

P

I

V

M

V

Q

Q

G

G

A

A

G

G

M

M

R

R

F

F

Y

H

S

D

S

P

E

R

Y

Y

L

L

R

H

G

D

L

L

R

R

A

D

L

I

C

C

D

R

E

R

Y

Y

N

E

V

V

L

L

I

I

L

F

D
|
D

E

E

I
|
I

A
|
A

T

T

G

G

F

F

G

G

R

R

T

T

G

G

K

A

L

L

F

F

A

A

Y

A

E

D

H

H

A

A

D

G

I

V

T

S

P

P

D

D

I

I

L

M

C

C

L

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

I

L

S

S

L

L

A

A

T

T

L

L

C

C

T

T

D

A

N

D

V

V

A

A

Q

H

G

T

I

I

S

S

Q

A

S

G

P

A

A

A

G

G

V

A

F

L

M

M

H

H

G
|
G

P
|
P

T
|
T

F

F

M

M

G

A

N

N

P

P

L

L

A

A

C

C

A

A

A

V

A

S

C

V

A

A

S

S

L

V

D

E

L

L

I

L

N

L

Q

G

Q

Q

E

D

W

W

P

R

A

T

Q

R

V

I

A

T

A

E

I

L

E

A

Q

A

Q

G

M

L

Q

T

R

A

E

G

L

L

A

D

D

T

A

A

I

R

D

A

I

L

P

P

S

A

V

V

K

T

E

D

V

V

R

R

V

V

L

C

G

G

A

A

V

I

G

G

V

V

L

I

E

E

M

C

H

D

Q

R

A

P

V

V

N

D

T

L

A

A

A

V

L

A

Q

T

Q

P

Q

A

F

A

V

L

D

D

L

R

G

G

V

V

W

W

V

L

R

R

P

P

F
|
F

A

R

N

N

L

L

I

V

Y
|
Y

I

A

M

M

P

P

Y

Y

V

I

I

C

S

T

S

P

S

A

Q

E

L

I

T

T

R

Q

L

I

T

T

Q

S

A

A

M

M

K

V

Q

E

V

V

A

A

active site: Y18 (= Y18), Y147 (= Y151), E210 (= E218), D244 (= D252), A247 (= A255), K273 (= K281), Y397 (= Y405)
binding dimethyl (2R)-5-(3-fluorophenyl)-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate 2-oxide: P17 (= P17), Y18 (= Y18), W54 (= W53), M81 (= M80), G83 (= G82), Y147 (= Y151), G306 (= G314), P307 (= P315), T308 (= T316), F392 (= F400)
binding pyridoxal-5'-phosphate: G114 (= G113), S115 (= S114), Y147 (= Y151), H148 (= H152), E210 (= E218), D244 (= D252), I246 (= I254), K273 (= K281)

4cxrA Mycobaterium tuberculosis transaminase bioa complexed with 1-(1,3- benzothiazol-2-yl)methanamine (see paper)
51% identity, 93% coverage: 10:428/452 of query aligns to 10:420/425 of 4cxrA

query
sites
4cxrA

D

D

S

G

A

A

H

H

I

L

W

W

H

H

P

P

Y
|
Y

T

S

S

S

M

I

T

G

R

R

A

S

L

-

P

P

V

V

Y

V

G

A

V

V

H

-

S

A

A

A

Q

H

G

G

C

A

E

W

L

L

E

T

L

L

V

I

-

R

D

D

G

G

R

Q

-

P

-

I

K

E

L

V

I

L

D

D

G

A

T

M

S

S

W
|
W

A

T

C

A

V

I

H

H

G

G

Y

H

G

G

H

H

P

P

A

A

I

L

L

D

T

Q

A

A

M

L

E

T

R

T

Q

Q

L

L

H

R

Q

V

L

M

S

N

H

H

V

V

M

M

F

F

G

G

I

L

T

T

H

H

E

E

P

P

A

A

I

A

T

R

L

L

C

A

K

K

K

L

L

L

L

V

A

D

M

I

T

T

C

P

E

A

P

G

L

L

T

D

K

T

V

V

F

F

L

F

C

S

D

D

S

S

G
|
G

S
|
S

I

V

A

S

V

V

E

E

V

V

A

A

I

A

K

K

M

M

A

A

L

L

Q

Q

Y

Y

W

W

Q

R

G

G

Q

R

D

G

L

L

P

P

L

-

A

-

Q

-

K

-

A

-

Q

G

K

K

Q

R

R

R

I

L

L

M

T

T

V

W

K

R

K

G

G

G

Y
|
Y

H
|
H

G

G

D

D

T

T

F

F

A

L

A

A

M

M

S

S

V

I

C

C

D

D

P

P

E

H

G

G

M

M

H

H

T

S

M

L

F

W

G

T

E

D

A

V

V

L

T

A

K

A

Q

Q

C

V

F

F

V

-

D

-

A

A

P

P

Q

Q

T

V

P

P

F

-

G

-

E

-

P

-

L

-

R

R

Q

D

D

Y

D

D

-

P

-

A

-

Y

L

S

A

A

P

A

M

F

Q

E

R

A

I

Q

L

L

R

A

E

Q

Q

H

H

A

P

G

E

E

I

L

A

A

V

V

I

V

E
|
E

P

P

I

V

M

V

Q

Q

G

G

A
|
A

G

G

M

M

R

R

F

F

Y

H

S

D

S

P

E

R

Y

Y

L

L

R

H

G

D

L

L

R

R

A

D

L

I

C

C

D

R

E

R

Y

Y

N

E

V

V

L

L

I

I

L

F

D
|
D

E

E

I
|
I

A
|
A

T

T

G

G

F

F

G

G

R

R

T

T

G

G

K

A

L

L

F

F

A

A

Y

A

E

D

H

H

A

A

D

G

I

V

T

S

P

P

D

D

I

I

L

M

C

C

L

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

I

L

S

S

L

L

A

A

T

T

L

L

C

C

T

T

D

A

N

D

V

V

A

A

Q

H

G

T

I

I

S

S

Q

A

S

G

P

A

A

A

G

G

V

A

F

L

M

M

H

H

G

G

P
|
P

T
|
T

F

F

M

M

G

A

N

N

P

P

L

L

A

A

C

C

A

A

A

V

A

S

C

V

A

A

S

S

L

V

D

E

L

L

I

L

N

L

Q

G

Q

Q

E

D

W

W

P

R

A

T

Q

R

V

I

A

T

A

E

I

L

E

A

Q

A

Q

G

M

L

Q

T

R

A

E

G

L

L

A

D

D

T

A

A

I

R

D

A

I

L

P

P

S

A

V

V

K

T

E

D

V

V

R

R

V

V

L

C

G

G

A

A

V

I

G

G

V

V

L

I

E

E

M

C

H

D

Q

R

A

P

V

V

N

D

T

L

A

A

A

V

L

A

Q

T

Q

P

Q

A

F

A

V

L

D

D

L

R

G

G

V

V

W

W

V

L

R

R

P

P

F

F

A

R

N

N

L

L

I

V

Y
|
Y

I

A

M

M

P

P

Y

Y

V

I

I

C

S

T

S

P

S

A

Q

E

L

I

T

T

R

Q

L

I

T

T

Q

S

A

A

M

M

K

V

Q

E

V

V

A

A

active site: Y18 (= Y18), Y147 (= Y151), E210 (= E218), D244 (= D252), A247 (= A255), K273 (= K281), Y397 (= Y405)
binding 1-(1,3-benzothiazol-2-yl)methanamine: Y18 (= Y18), W54 (= W53), W55 (= W54), A216 (= A224)
binding pyridoxal-5'-phosphate: G114 (= G113), S115 (= S114), Y147 (= Y151), H148 (= H152), E210 (= E218), D244 (= D252), I246 (= I254), K273 (= K281), P307 (= P315), T308 (= T316)

4cxqA Mycobaterium tuberculosis transaminase bioa complexed with substrate kapa (see paper)
51% identity, 93% coverage: 10:428/452 of query aligns to 10:422/427 of 4cxqA

query
sites
4cxqA

D

D

S

G

A

A

H

H

I

L

W

W

H

H

P

P

Y
|
Y

T

S

S

S

M

I

T

G

R

R

A

E

L

V

-

S

P

P

V

V

Y

V

G

A

V

V

H

-

S

A

A

A

Q

H

G

G

C

A

E

W

L

L

E

T

L

L

V

I

-

R

D

D

G

G

R

Q

-

P

-

I

K

E

L

V

I

L

D

D

G

A

T

M

S

S

W
|
W

W

W

A

T

C

A

V

I

H

H

G

G

Y

H

G

G

H

H

P

P

A

A

I

L

L

D

T

Q

A

A

M

L

E

T

R

T

Q

Q

L

L

H

R

Q

V

L

M

S

N

H

H

V

V

M

M

F

F

G

G

I

L

T

T

H

H

E

E

P

P

A

A

I

A

T

R

L

L

C

A

K

K

K

L

L

L

L

V

A

D

M

I

T

T

C

P

E

A

P

G

L

L

T

D

K

T

V

V

F

F

L

F

C

S

D

D

S

S

G
|
G

S
|
S

I

V

A

S

V

V

E

E

V

V

A

A

I

A

K

K

M

M

A

A

L

L

Q

Q

Y

Y

W

W

Q

R

G

G

Q

R

D

G

L

L

P

P

L

-

A

-

Q

-

K

-

A

-

Q

G

K

K

Q

R

R

R

I

L

L

M

T

T

V

W

K

R

K

G

G

G

Y
|
Y

H
|
H

G
|
G

D

D

T

T

F

F

A

L

A

A

M

M

S

S

V

I

C

C

D

D

P

P

E

H

G

G

M

M

H

H

T

S

M

L

F

W

G

T

E

D

A

V

V

L

T

A

K

A

Q

Q

C

V

F

F

V

-

D

-

A

A

P

P

Q

Q

T

V

P

P

F

-

G

-

E

-

P

-

L

-

R

R

Q

D

D

Y

D

D

-

P

-

A

-

Y

L

S

A

A

P

A

M

F

Q

E

R

A

I

Q

L

L

R

A

E

Q

Q

H

H

A

P

G

E

E

I

L

A

A

V

V

I

V

E
|
E

P

P

I

V

M

V

Q

Q

G

G

A

A

G

G

M

M

R

R

F

F

Y

H

S

D

S

P

E

R

Y

Y

L

L

R

H

G

D

L

L

R

R

A

D

L

I

C

C

D

R

E

R

Y

Y

N

E

V

V

L

L

I

I

L

F

D
|
D

E

E

I
|
I

A
|
A

T

T

G

G

F

F

G

G

R

R

T

T

G

G

K

A

L

L

F

F

A

A

Y

A

E

D

H

H

A

A

D

G

I

V

T

S

P

P

D

D

I

I

L

M

C

C

L

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

I

L

S

S

L

L

A

A

T

T

L

L

C

C

T

T

D

A

N

D

V

V

A

A

Q

H

G

T

I

I

S

S

Q

A

S

G

P

A

A

A

G

G

V

A

F

L

M

M

H

H

G
|
G

P
|
P

T
|
T

F

F

M

M

G

A

N

N

P

P

L

L

A

A

C

C

A

A

A

V

A

S

C

V

A

A

S

S

L

V

D

E

L

L

I

L

N

L

Q

G

Q

Q

E

D

W

W

P

R

A

T

Q

R

V

I

A

T

A

E

I

L

E

A

Q

A

Q

G

M

L

Q

T

R

A

E

G

L

L

A

D

D

T

A

A

I

R

D

A

I

L

P

P

S

A

V

V

K

T

E

D

V

V

R

R

V

V

L

C

G

G

A

A

V

I

G

G

V

V

L

I

E

E

M

C

H

D

Q

R

A

P

V

V

N

D

T

L

A

A

A

V

L

A

Q

T

Q

P

Q

A

F

A

V

L

D

D

L

R

G

G

V

V

W

W

V

L

R
|
R

P

P

F

F

A

R

N

N

L

L

I

V

Y
|
Y

I

A

M

M

P

P

Y

Y

V

I

I

C

S

T

S

P

S

A

Q

E

L

I

T

T

R

Q

L

I

T

T

Q

S

A

A

M

M

K

V

Q

E

V

V

A

A

active site: Y18 (= Y18), Y149 (= Y151), E212 (= E218), D246 (= D252), A249 (= A255), K275 (= K281), Y399 (= Y405)
binding 7-keto-8-aminopelargonic acid: W56 (= W53), Y149 (= Y151), G308 (= G314), T310 (= T316), R392 (= R398)
binding pyridoxal-5'-phosphate: G116 (= G113), S117 (= S114), Y149 (= Y151), H150 (= H152), G151 (= G153), E212 (= E218), D246 (= D252), I248 (= I254), K275 (= K281), P309 (= P315), T310 (= T316)

P9WQ81 Adenosylmethionine-8-amino-7-oxononanoate aminotransferase; 7,8-diamino-pelargonic acid aminotransferase; DAPA AT; DAPA aminotransferase; 7,8-diaminononanoate synthase; DANS; 7,8-diaminopelargonic acid synthase; DAPAS; Diaminopelargonic acid synthase; EC 2.6.1.62 from Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) (see paper)
50% identity, 93% coverage: 10:428/452 of query aligns to 17:430/437 of P9WQ81

query
sites
P9WQ81

D

D

S

G

A

A

H

H

I

L

W

W

H

H

P

P

Y
|
Y

T

S

S

S

M

I

T

G

R

R

-

E

A

A

L

V

P

S

V

P

Y

V

G

V

V

A

H

V

S

A

A

A

Q

H

G

G

C

A

E

W

L

L

E

T

L

L

V

I

-

R

D

D

G

G

R

Q

-

P

-

I

K

E

L

V

I

L

D

D

G

A

T

M

S

S

W
|
W

W

W

A

T

C

A

V

I

H

H

G

G

Y

H

G

G

H

H

P

P

A

A

I

L

L

D

T

Q

A

A

M

L

E

T

R

T

Q

Q

L

L

H

R

Q

V

L

M

S

N

H

H

V

V

M

M

F

F

G

G

I

L

T

T

H

H

E

E

P

P

A

A

I

A

T

R

L

L

C

A

K

K

K

L

L

L

L

V

A

D

M

I

T

T

C

P

E

A

P

G

L

L

T

D

K

T

V

V

F

F

L

F

C

S

D

D

S

S

G

G

S

S

I

V

A

S

V

V

E

E

V

V

A

A

I

A

K

K

M

M

A

A

L

L

Q

Q

Y

Y

W

W

Q

R

G

G

Q

R

D

G

L

L

P

P

L

-

A

-

Q

-

K

-

A

-

Q

G

K

K

Q

R

R

R

I

L

L

M

T

T

V

W

K

R

K

G

G

G

Y
|
Y

H

H

G

G

D

D

T

T

F

F

A

L

A

A

M

M

S

S

V

I

C

C

D

D

P

P

E

H

G

G

M

M

H

H

T

S

M

L

F

W

G

T

E

D

A

V

V

L

T

A

K

A

Q

Q

C

V

F

F

V

-

D

-

A

A

P

P

Q

Q

T

V

P

P

F

-

G

-

E

-

P

-

L

-

R

R

Q

D

D

Y

D

D

-

P

-

A

-

Y

L

S

A

A

P

A

M

F

Q

E

R

A

I

Q

L

L

R

A

E

Q

Q

H

H

A

P

G

E

E

I

L

A

A

V

V

I

V

E

E

P

P

I

V

M

V

Q

Q

G

G

A

A

G

G

M

M

R

R

F

F

Y

H

S

D

S

P

E

R

Y

Y

L

L

R

H

G

D

L

L

R

R

A

D

L

I

C

C

D

R

E

R

Y

Y

N

E

V

V

L

L

I

I

L

F

D

D

E

E

I

I

A

A

T

T

G

G

F

F

G

G

R

R

T

T

G

G

K

A

L

L

F

F

A

A

Y

A

E

D

H

H

A

A

D

G

I

V

T

S

P

P

D

D

I

I

L

M

C

C

L

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

I

L

S

S

L

L

A

A

T

T

L

L

C

C

T

T

D

A

N

D

V

V

A

A

Q

H

G

T

I

I

S

S

Q

A

S

G

P

A

A

A

G

G

V

A

F

L

M

M

H

H

G
|
G

P

P

T

T

F

F

M

M

G

A

N

N

P

P

L

L

A

A

C

C

A

A

A

V

A

S

C

V

A

A

S

S

L

V

D

E

L

L

I

L

N

L

Q

G

Q

Q

E

D

W

W

P

R

A

T

Q

R

V

I

A

T

A

E

I

L

E

A

Q

A

Q

G

M

L

Q

T

R

A

E

G

L

L

A

D

D

T

A

A

I

R

D

A

I

L

P

P

S

A

V

V

K

T

E

D

V

V

R

R

V

V

L

C

G

G

A

A

V

I

G

G

V

V

L

I

E

E

M

C

H

D

Q

R

A

P

V

V

N

D

T

L

A

A

A

V

L

A

Q

T

Q

P

Q

A

F

A

V

L

D

D

L

R

G

G

V

V

W

W

V

L

R

R

P

P

F

F

A

R

N

N

L

L

I

V

Y

Y

I

A

M

M

P

P

Y

Y

V

I

I

C

S

T

S

P

S

A

Q

E

L

I

T

T

R

Q

L

I

T

T

Q

S

A

A

M

M

K

V

Q

E

V

V

A

A

Y25 (= Y18) mutation to A: Does not show detectable activity at 335 nm with SAM, even up to concentrations of 3 mM, and shows approximately 70% reduced activity with high concentrations of DAPA (0.5 mM).
W64 (= W53) binding
Y157 (= Y151) binding
K283 (= K281) modified: N6-(pyridoxal phosphate)lysine
G316 (= G314) binding

5te2A Crystal structure of 7,8-diaminopelargonic acid synthase (bioa) from mycobacterium tuberculosis, complexed with a mechanism-based inhibitor (see paper)
50% identity, 93% coverage: 10:428/452 of query aligns to 10:423/428 of 5te2A

query
sites
5te2A

D

D

S

G

A

A

H

H

I

L

W

W

H

H

P

P

Y
|
Y

T

S

S

S

M

I

T

G

R

R

-

E

A

A

L

V

P

S

V

P

Y

V

G

V

V

A

H

V

S

A

A

A

Q

H

G

G

C

A

E

W

L

L

E

T

L

L

V

I

-

R

D

D

G

G

R

Q

-

P

-

I

K

E

L

V

I

L

D

D

G

A

T

M

S

S

W
|
W

W

W

A

T

C

A

V

I

H

H

G

G

Y

H

G

G

H

H

P

P

A

A

I

L

L

D

T

Q

A

A

M

L

E

T

R

T

Q

Q

L

L

H

R

Q

V

L

M

S

N

H

H

V

V

M

M

F

F

G

G

I

L

T

T

H

H

E

E

P

P

A

A

I

A

T

R

L

L

C

A

K

K

K

L

L

L

L

V

A

D

M

I

T

T

C

P

E

A

P

G

L

L

T

D

K

T

V

V

F

F

L

F

C

S

D

D

S

S

G
|
G

S
|
S

I

V

A

S

V

V

E

E

V

V

A

A

I

A

K

K

M

M

A

A

L

L

Q

Q

Y

Y

W

W

Q

R

G

G

Q

R

D

G

L

L

P

P

L

-

A

-

Q

-

K

-

A

-

Q

G

K

K

Q

R

R

R

I

L

L

M

T

T

V

W

K

R

K

G

G

G

Y
|
Y

H
|
H

G
|
G

D

D

T

T

F

F

A

L

A

A

M

M

S

S

V

I

C

C

D

D

P

P

E

H

G

G

M

M

H

H

T

S

M

L

F

W

G

T

E

D

A

V

V

L

T

A

K

A

Q

Q

C

V

F

F

V

-

D

-

A

A

P

P

Q

Q

T

V

P

P

F

-

G

-

E

-

P

-

L

-

R

R

Q

D

D

Y

D

D

-

P

-

A

-

Y

L

S

A

A

P

A

M

F

Q

E

R

A

I

Q

L

L

R

A

E

Q

Q

H

H

A

P

G

E

E

I

L

A

A

V

V

I

V

E
|
E

P

P

I

V

M

V

Q

Q

G

G

A

A

G

G

M

M

R

R

F

F

Y

H

S

D

S

P

E

R

Y

Y

L

L

R

H

G

D

L

L

R

R

A

D

L

I

C

C

D

R

E

R

Y

Y

N

E

V

V

L

L

I

I

L

F

D
|
D

E

E

I
|
I

A
|
A

T

T

G

G

F

F

G

G

R

R

T

T

G

G

K

A

L

L

F

F

A

A

Y

A

E

D

H

H

A

A

D

G

I

V

T

S

P

P

D

D

I

I

L

M

C

C

L

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

I

L

S

S

L

L

A

A

T

T

L

L

C

C

T

T

D

A

N

D

V

V

A

A

Q

H

G

T

I

I

S

S

Q

A

S

G

P

A

A

A

G

G

V

A

F

L

M

M

H

H

G
|
G

P
|
P

T
|
T

F

F

M

M

G

A

N

N

P

P

L

L

A

A

C

C

A

A

A

V

A

S

C

V

A

A

S

S

L

V

D

E

L

L

I

L

N

L

Q

G

Q

Q

E

D

W

W

P

R

A

T

Q

R

V

I

A

T

A

E

I

L

E

A

Q

A

Q

G

M

L

Q

T

R

A

E

G

L

L

A

D

D

T

A

A

I

R

D

A

I

L

P

P

S

A

V

V

K

T

E

D

V

V

R

R

V

V

L

C

G

G

A

A

V

I

G

G

V

V

L

I

E

E

M

C

H

D

Q

R

A

P

V

V

N

D

T

L

A

A

A

V

L

A

Q

T

Q

P

Q

A

F

A

V

L

D

D

L

R

G

G

V

V

W

W

V

L

R

R

P

P

F

F

A

R

N

N

L

L

I

V

Y
|
Y

I

A

M

M

P

P

Y

Y

V

I

I

C

S

T

S

P

S

A

Q

E

L

I

T

T

R

Q

L

I

T

T

Q

S

A

A

M

M

K

V

Q

E

V

V

A

A

active site: Y18 (= Y18), Y150 (= Y151), E213 (= E218), D247 (= D252), A250 (= A255), K276 (= K281), Y400 (= Y405)
binding [5-hydroxy-4-({[6-(3-hydroxypropyl)-4-oxo-1,4-dihydropyridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate: Y18 (= Y18), W57 (= W53), G117 (= G113), S118 (= S114), Y150 (= Y151), H151 (= H152), G152 (= G153), D247 (= D252), I249 (= I254), K276 (= K281), G309 (= G314), P310 (= P315), T311 (= T316)

4xjoA Crystal structure of 7,8-diaminopelargonic acid synthase (bioa) from mycobacterium tuberculosis, complexed with an inhibitor optimized from hts lead (see paper)
50% identity, 93% coverage: 10:428/452 of query aligns to 10:423/428 of 4xjoA

query
sites
4xjoA

D

D

S

G

A

A

H

H

I

L

W

W

H

H

P
|
P

Y
|
Y

T

S

S

S

M

I

T

G

R

R

-

E

A

A

L

V

P

S

V

P

Y

V

G

V

V

A

H

V

S

A

A

A

Q

H

G

G

C

A

E

W

L

L

E

T

L

L

V

I

-

R

D

D

G

G

R

Q

-

P

-

I

K

E

L

V

I

L

D

D

G

A

T

M

S

S

W
|
W

W

W

A

T

C

A

V

I

H

H

G

G

Y

H

G

G

H

H

P

P

A

A

I

L

L

D

T

Q

A

A

M

L

E

T

R

T

Q

Q

L

L

H

R

Q

V

L

M

S

N

H

H

V

V

M
|
M

F

F

G
|
G

G

G

I

L

T

T

H

H

E

E

P

P

A

A

I

A

T

R

L

L

C

A

K

K

K

L

L

L

L

V

A

D

M

I

T

T

C

P

E

A

P

G

L

L

T

D

K

T

V

V

F

F

L

F

C

S

D

D

S

S

G
|
G

S
|
S

I

V

A

S

V

V

E

E

V

V

A

A

I

A

K

K

M

M

A

A

L

L

Q

Q

Y

Y

W

W

Q

R

G

G

Q

R

D

G

L

L

P

P

L

-

A

-

Q

-

K

-

A

-

Q

G

K

K

Q

R

R

R

I

L

L

M

T

T

V

W

K

R

K

G

G

G

Y
|
Y

H
|
H

G
|
G

D

D

T

T

F

F

A

L

A

A

M

M

S

S

V

I

C

C

D

D

P

P

E

H

G
|
G

M

M

H

H

T

S

M

L

F

W

G

T

E

D

A

V

V

L

T

A

K

A

Q

Q

C

V

F

F

V

-

D

-

A

A

P

P

Q

Q

T

V

P

P

F

-

G

-

E

-

P

-

L

-

R

R

Q

D

D

Y

D

D

-

P

-

A

-

Y

L

S

A

A

P

A

M

F

Q

E

R

A

I

Q

L

L

R

A

E

Q

Q

H

H

A

P

G

E

E

I

L

A

A

V

V

I

V

E
|
E

P

P

I

V

M

V

Q

Q

G

G

A
|
A

G

G

M

M

R

R

F

F

Y

H

S

D

S

P

E

R

Y

Y

L

L

R

H

G

D

L

L

R

R

A

D

L

I

C

C

D

R

E

R

Y

Y

N

E

V

V

L

L

I

I

L

F

D
|
D

E

E

I
|
I

A
|
A

T

T

G

G

F

F

G

G

R

R

T

T

G

G

K

A

L

L

F

F

A

A

Y

A

E

D

H

H

A

A

D

G

I

V

T

S

P

P

D

D

I

I

L

M

C

C

L

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

I

L

S

S

L

L

A

A

T

T

L

L

C

C

T

T

D

A

N

D

V

V

A

A

Q

H

G

T

I

I

S

S

Q

A

S

G

P

A

A

A

G

G

V

A

F

L

M

M

H

H

G

G

P
|
P

T
|
T

F

F

M

M

G

A

N

N

P

P

L

L

A

A

C

C

A

A

A

V

A

S

C

V

A

A

S

S

L

V

D

E

L

L

I

L

N

L

Q

G

Q

Q

E

D

W

W

P

R

A

T

Q

R

V

I

A

T

A

E

I

L

E

A

Q

A

Q

G

M

L

Q

T

R

A

E

G

L

L

A

D

D

T

A

A

I

R

D

A

I

L

P

P

S

A

V

V

K

T

E

D

V

V

R

R

V

V

L

C

G

G

A

A

V

I

G

G

V

V

L

I

E

E

M

C

H

D

Q

R

A

P

V

V

N

D

T

L

A

A

A

V

L

A

Q

T

Q

P

Q

A

F

A

V

L

D

D

L

R

G

G

V

V

W

W

V

L

R

R

P

P

F

F

A

R

N

N

L

L

I

V

Y
|
Y

I

A

M

M

P

P

Y

Y

V

I

I

C

S

T

S

P

S

A

Q

E

L

I

T

T

R

Q

L

I

T

T

Q

S

A

A

M

M

K

V

Q

E

V

V

A

A

active site: Y18 (= Y18), Y150 (= Y151), E213 (= E218), D247 (= D252), A250 (= A255), K276 (= K281), Y400 (= Y405)
binding 5-[4-(3-chlorobenzoyl)piperazin-1-yl]-1H-inden-1-one: P17 (= P17), Y18 (= Y18), W57 (= W53), M84 (= M80), G86 (= G82), Y150 (= Y151), G165 (= G166), G166 (= G167), A219 (= A224), P310 (= P315), T311 (= T316)
binding pyridoxal-5'-phosphate: G117 (= G113), S118 (= S114), Y150 (= Y151), H151 (= H152), G152 (= G153), E213 (= E218), D247 (= D252), I249 (= I254), K276 (= K281), P310 (= P315), T311 (= T316)

4xewA Crystal structure of 7,8-diaminopelargonic acid synthase (bioa) from mycobacterium tuberculosis, complexed with a hts lead compound (see paper)
50% identity, 93% coverage: 10:428/452 of query aligns to 10:423/428 of 4xewA

query
sites
4xewA

D

D

S

G

A

A

H

H

I

L

W

W

H

H

P
|
P

Y
|
Y

T

S

S

S

M

I

T

G

R

R

-

E

A

A

L

V

P

S

V

P

Y

V

G

V

V

A

H

V

S

A

A

A

Q

H

G

G

C

A

E

W

L

L

E

T

L

L

V

I

-

R

D

D

G

G

R

Q

-

P

-

I

K

E

L

V

I

L

D

D

G

A

T

M

S

S

W
|
W

W

W

A

T

C

A

V

I

H

H

G

G

Y

H

G

G

H

H

P

P

A

A

I

L

L

D

T

Q

A

A

M

L

E

T

R

T

Q

Q

L

L

H

R

Q

V

L

M

S

N

H

H

V

V

M

M

F

F

G

G

I

L

T

T

H

H

E

E

P

P

A

A

I

A

T

R

L

L

C

A

K

K

K

L

L

L

L

V

A

D

M

I

T

T

C

P

E

A

P

G

L

L

T

D

K

T

V

V

F

F

L

F

C

S

D

D

S

S

G
|
G

S
|
S

I

V

A

S

V

V

E

E

V

V

A

A

I

A

K

K

M

M

A

A

L

L

Q

Q

Y

Y

W

W

Q

R

G

G

Q

R

D

G

L

L

P

P

L

-

A

-

Q

-

K

-

A

-

Q

G

K

K

Q

R

R

R

I

L

L

M

T

T

V

W

K

R

K

G

G

G

Y
|
Y

H
|
H

G
|
G

D

D

T

T

F

F

A

L

A

A

M

M

S

S

V

I

C

C

D

D

P

P

E

H

G

G

M

M

H

H

T

S

M

L

F

W

G

T

E

D

A

V

V

L

T

A

K

A

Q

Q

C

V

F

F

V

-

D

-

A

A

P

P

Q

Q

T

V

P

P

F

-

G

-

E

-

P

-

L

-

R

R

Q

D

D

Y

D

D

-

P

-

A

-

Y

L

S

A

A

P

A

M

F

Q

E

R

A

I

Q

L

L

R

A

E

Q

Q

H

H

A

P

G

E

E

I

L

A

A

V

V

I

V

E
|
E

P

P

I

V

M

V

Q

Q

G

G

A

A

G

G

M

M

R

R

F

F

Y

H

S

D

S

P

E

R

Y

Y

L

L

R

H

G

D

L

L

R

R

A

D

L

I

C

C

D

R

E

R

Y

Y

N

E

V

V

L

L

I

I

L

F

D
|
D

E

E

I
|
I

A
|
A

T

T

G

G

F

F

G

G

R

R

T

T

G

G

K

A

L

L

F

F

A

A

Y

A

E

D

H

H

A

A

D

G

I

V

T

S

P

P

D

D

I

I

L

M

C

C

L

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

I

L

S

S

L

L

A

A

T

T

L

L

C

C

T

T

D

A

N

D

V

V

A

A

Q

H

G

T

I

I

S

S

Q

A

S

G

P

A

A

A

G

G

V

A

F

L

M

M

H

H

G

G

P
|
P

T
|
T

F

F

M

M

G

A

N

N

P

P

L

L

A

A

C

C

A

A

A

V

A

S

C

V

A

A

S

S

L

V

D

E

L

L

I

L

N

L

Q

G

Q

Q

E

D

W

W

P

R

A

T

Q

R

V

I

A

T

A

E

I

L

E

A

Q

A

Q

G

M

L

Q

T

R

A

E

G

L

L

A

D

D

T

A

A

I

R

D

A

I

L

P

P

S

A

V

V

K

T

E

D

V

V

R

R

V

V

L

C

G

G

A

A

V

I

G

G

V

V

L

I

E

E

M

C

H

D

Q

R

A

P

V

V

N

D

T

L

A

A

A

V

L

A

Q

T

Q

P

Q

A

F

A

V

L

D

D

L

R

G

G

V

V

W

W

V

L

R
|
R

P

P

F
|
F

A

R

N

N

L

L

I

V

Y
|
Y

I

A

M

M

P

P

Y

Y

V

I

I

C

S

T

S

P

S

A

Q

E

L

I

T

T

R

Q

L

I

T

T

Q

S

A

A

M

M

K

V

Q

E

V

V

A

A

active site: Y18 (= Y18), Y150 (= Y151), E213 (= E218), D247 (= D252), A250 (= A255), K276 (= K281), Y400 (= Y405)
binding 6-(2-fluorophenyl)[1,3]dioxolo[4,5-g]quinolin-8(5H)-one: P17 (= P17), Y18 (= Y18), W57 (= W53), Y150 (= Y151), P310 (= P315), T311 (= T316), R393 (= R398), F395 (= F400)
binding pyridoxal-5'-phosphate: G117 (= G113), S118 (= S114), Y150 (= Y151), H151 (= H152), G152 (= G153), E213 (= E218), D247 (= D252), I249 (= I254), K276 (= K281), P310 (= P315), T311 (= T316)

4wyfA Crystal structure of 7,8-diaminopelargonic acid synthase (bioa) from mycobacterium tuberculosis, complexed with a dsf fragment hit (see paper)
50% identity, 93% coverage: 10:428/452 of query aligns to 10:423/428 of 4wyfA

query
sites
4wyfA

D

D

S

G

A

A

H

H

I

L

W

W

H

H

P

P

Y
|
Y

T

S

S

S

M

I

T

G

R

R

-

E

A

A

L

V

P

S

V

P

Y

V

G

V

V

A

H

V

S

A

A

A

Q

H

G

G

C

A

E

W

L

L

E

T

L

L

V

I

-

R

D

D

G

G

R

Q

-

P

-

I

K

E

L

V

I

L

D

D

G

A

T

M

S

S

W

W

A

T

C

A

V

I

H

H

G

G

Y

H

G

G

H

H

P

P

A

A

I

L

L

D

T

Q

A

A

M

L

E

T

R

T

Q

Q

L

L

H

R

Q

V

L

M

S

N

H

H

V

V

M
|
M

F

F

G
|
G

G

G

I

L

T

T

H

H

E

E

P

P

A

A

I

A

T

R

L

L

C

A

K

K

K

L

L

L

L

V

A

D

M

I

T

T

C

P

E

A

P

G

L

L

T

D

K

T

V

V

F

F

L

F

C

S

D

D

S

S

G
|
G

S
|
S

I

V

A

S

V

V

E

E

V

V

A

A

I

A

K

K

M

M

A

A

L

L

Q

Q

Y

Y

W

W

Q

R

G

G

Q

R

D

G

L

L

P

P

L

-

A

-

Q

-

K

-

A

-

Q

G

K

K

Q

R

R

R

I

L

L

M

T

T

V

W

K

R

K

G

G

G

Y
|
Y

H
|
H

G
|
G

D

D

T

T

F

F

A

L

A

A

M

M

S

S

V

I

C

C

D

D

P

P

E

H

G

G

M

M

H

H

T

S

M

L

F

W

G

T

E

D

A

V

V

L

T

A

K

A

Q

Q

C

V

F

F

V

-

D

-

A

A

P

P

Q

Q

T

V

P

P

F

-

G

-

E

-

P

-

L

-

R

R

Q

D

D

Y

D

D

-

P

-

A

-

Y

L

S

A

A

P

A

M

F

Q

E

R

A

I

Q

L

L

R

A

E

Q

Q

H

H

A

P

G

E

E

I

L

A

A

V

V

I

V

E
|
E

P

P

I

V

M

V

Q

Q

G

G

A

A

G

G

M

M

R

R

F

F

Y

H

S

D

S

P

E

R

Y

Y

L

L

R

H

G

D

L

L

R

R

A

D

L

I

C

C

D

R

E

R

Y

Y

N

E

V

V

L

L

I

I

L

F

D
|
D

E

E

I
|
I

A
|
A

T

T

G

G

F

F

G

G

R

R

T

T

G

G

K

A

L

L

F

F

A

A

Y

A

E

D

H

H

A

A

D

G

I

V

T

S

P

P

D

D

I

I

L

M

C

C

L

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

I

L

S

S

L

L

A

A

T

T

L

L

C

C

T

T

D

A

N

D

V

V

A

A

Q

H

G

T

I

I

S

S

Q

A

S

G

P

A

A

A

G

G

V

A

F

L

M

M

H

H

G
|
G

P
|
P

T
|
T

F

F

M

M

G

A

N

N

P

P

L

L

A

A

C

C

A

A

A

V

A

S

C

V

A

A

S

S

L

V

D

E

L

L

I

L

N

L

Q

G

Q

Q

E

D

W

W

P

R

A

T

Q

R

V

I

A

T

A

E

I

L

E

A

Q

A

Q

G

M

L

Q

T

R

A

E

G

L

L

A

D

D

T

A

A

I

R

D

A

I

L

P

P

S

A

V

V

K

T

E

D

V

V

R

R

V

V

L

C

G

G

A

A

V

I

G

G

V

V

L

I

E

E

M

C

H

D

Q

R

A

P

V

V

N

D

T

L

A

A

A

V

L

A

Q

T

Q

P

Q

A

F

A

V

L

D

D

L

R

G

G

V

V

W

W

V

L

R

R

P

P

F

F

A

R

N

N

L

L

I

V

Y
|
Y

I

A

M

M

P

P

Y

Y

V

I

I

C

S

T

S

P

S

A

Q

E

L

I

T

T

R

Q

L

I

T

T

Q

S

A

A

M

M

K

V

Q

E

V

V

A

A

active site: Y18 (= Y18), Y150 (= Y151), E213 (= E218), D247 (= D252), A250 (= A255), K276 (= K281), Y400 (= Y405)
binding N-(1-oxo-1H-inden-5-yl)acetamide: M84 (= M80), G86 (= G82), G309 (= G314), P310 (= P315), T311 (= T316)
binding pyridoxal-5'-phosphate: G117 (= G113), S118 (= S114), Y150 (= Y151), H151 (= H152), G152 (= G153), E213 (= E218), D247 (= D252), I249 (= I254), K276 (= K281), P310 (= P315), T311 (= T316)

4wycA Crystal structure of 7,8-diaminopelargonic acid synthase (bioa) from mycobacterium tuberculosis, complexed with a thiazole benzamide inhibitor (see paper)
50% identity, 93% coverage: 10:428/452 of query aligns to 10:423/428 of 4wycA

query
sites
4wycA

D

D

S

G

A

A

H

H

I

L

W

W

H

H

P
|
P

Y
|
Y

T

S

S

S

M

I

T

G

R

R

-

E

A

A

L

V

P

S

V

P

Y

V

G

V

V

A

H

V

S

A

A

A

Q

H

G

G

C

A

E

W

L

L

E

T

L

L

V

I

-

R

D

D

G

G

R

Q

-

P

-

I

K

E

L

V

I

L

D

D

G

A

T

M

S

S

W
|
W

W

W

A

T

C

A

V

I

H

H

G

G

Y

H

G

G

H

H

P

P

A

A

I

L

L

D

T

Q

A

A

M

L

E

T

R

T

Q

Q

L

L

H

R

Q

V

L

M

S

N

H

H

V

V

M
|
M

F

F

G
|
G

G

G

I

L

T

T

H

H

E

E

P

P

A

A

I

A

T

R

L

L

C

A

K

K

K

L

L

L

L

V

A

D

M

I

T

T

C

P

E

A

P

G

L

L

T

D

K

T

V

V

F

F

L

F

C

S

D

D

S

S

G
|
G

S
|
S

I

V

A

S

V

V

E

E

V

V

A

A

I

A

K

K

M

M

A

A

L

L

Q

Q

Y

Y

W

W

Q

R

G

G

Q

R

D

G

L

L

P

P

L

-

A

-

Q

-

K

-

A

-

Q

G

K

K

Q

R

R

R

I

L

L

M

T

T

V

W

K

R

K

G

G

G

Y
|
Y

H
|
H

G
|
G

D

D

T

T

F

F

A

L

A

A

M

M

S

S

V

I

C

C

D

D

P

P

E

H

G

G

M

M

H

H

T

S

M

L

F

W

G

T

E

D

A

V

V

L

T

A

K

A

Q

Q

C

V

F

F

V

-

D

-

A

A

P

P

Q

Q

T

V

P

P

F

-

G

-

E

-

P

-

L

-

R

R

Q

D

D

Y

D

D

-

P

-

A

-

Y

L

S

A

A

P

A

M

F

Q

E

R

A

I

Q

L

L

R

A

E

Q

Q

H

H

A

P

G

E

E

I

L

A

A

V

V

I

V

E
|
E

P

P

I

V

M

V

Q

Q

G

G

A

A

G

G

M

M

R

R

F

F

Y

H

S

D

S

P

E

R

Y

Y

L

L

R

H

G

D

L

L

R

R

A

D

L

I

C

C

D

R

E

R

Y

Y

N

E

V

V

L

L

I

I

L

F

D
|
D

E

E

I
|
I

A
|
A

T

T

G

G

F

F

G

G

R

R

T

T

G

G

K

A

L

L

F

F

A

A

Y

A

E

D

H

H

A

A

D

G

I

V

T

S

P

P

D

D

I

I

L

M

C

C

L

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

I

L

S

S

L

L

A

A

T

T

L

L

C

C

T

T

D

A

N

D

V

V

A

A

Q

H

G

T

I

I

S

S

Q

A

S

G

P

A

A

A

G

G

V

A

F

L

M

M

H

H

G
|
G

P
|
P

T
|
T

F

F

M

M

G

A

N

N

P

P

L

L

A

A

C

C

A

A

A

V

A

S

C

V

A

A

S

S

L

V

D

E

L

L

I

L

N

L

Q

G

Q

Q

E

D

W

W

P

R

A

T

Q

R

V

I

A

T

A

E

I

L

E

A

Q

A

Q

G

M

L

Q

T

R

A

E

G

L

L

A

D

D

T

A

A

I

R

D

A

I

L

P

P

S

A

V

V

K

T

E

D

V

V

R

R

V

V

L

C

G

G

A

A

V

I

G

G

V

V

L

I

E

E

M

C

H

D

Q

R

A

P

V

V

N

D

T

L

A

A

A

V

L

A

Q

T

Q

P

Q

A

F

A

V

L

D

D

L

R

G

G

V

V

W

W

V

L

R

R

P

P

F

F

A

R

N

N

L

L

I

V

Y
|
Y

I

A

M

M

P

P

Y

Y

V

I

I

C

S

T

S

P

S

A

Q

E

L

I

T

T

R

Q

L

I

T

T

Q

S

A

A

M

M

K

V

Q

E

V

V

A

A

active site: Y18 (= Y18), Y150 (= Y151), E213 (= E218), D247 (= D252), A250 (= A255), K276 (= K281), Y400 (= Y405)
binding 4-(1H-imidazol-1-yl)benzamide: P17 (= P17), Y18 (= Y18), W57 (= W53), M84 (= M80), G86 (= G82), Y150 (= Y151), G309 (= G314)
binding pyridoxal-5'-phosphate: G117 (= G113), S118 (= S114), Y150 (= Y151), H151 (= H152), G152 (= G153), E213 (= E218), D247 (= D252), I249 (= I254), K276 (= K281), P310 (= P315), T311 (= T316)

4mqrA Mycobaterium tuberculosis transaminase bioa complexed with e)-5- hydroxy-4-(((z)-isonicotinoyldiazenyl)methylene)-6-methyl-1,4- dihydropyridin-3-yl)methyl phosphate (see paper)
50% identity, 93% coverage: 10:428/452 of query aligns to 10:423/428 of 4mqrA

query
sites
4mqrA

D

D

S

G

A

A

H

H

I

L

W

W

H

H

P

P

Y
|
Y

T

S

S

S

M

I

T

G

R

R

-

E

A

A

L

V

P

S

V

P

Y

V

G

V

V

A

H

V

S

A

A

A

Q

H

G

G

C

A

E

W

L

L

E

T

L

L

V

I

-

R

D

D

G

G

R

Q

-

P

-

I

K

E

L

V

I

L

D

D

G

A

T

M

S

S

W
|
W

W

W

A

T

C

A

V

I

H

H

G

G

Y

H

G

G

H

H

P

P

A

A

I

L

L

D

T

Q

A

A

M

L

E

T

R

T

Q

Q

L

L

H

R

Q

V

L

M

S

N

H

H

V

V

M

M

F

F

G

G

I

L

T

T

H

H

E

E

P

P

A

A

I

A

T

R

L

L

C

A

K

K

K

L

L

L

L

V

A

D

M

I

T

T

C

P

E

A

P

G

L

L

T

D

K

T

V

V

F

F

L

F

C

S

D

D

S

S

G
|
G

S
|
S

I

V

A

S

V

V

E

E

V

V

A

A

I

A

K

K

M

M

A

A

L

L

Q

Q

Y

Y

W

W

Q

R

G

G

Q

R

D

G

L

L

P

P

L

-

A

-

Q

-

K

-

A

-

Q

G

K

K

Q

R

R

R

I

L

L

M

T

T

V

W

K

R

K

G

G

G

Y
|
Y

H
|
H

G

G

D

D

T

T

F

F

A

L

A

A

M

M

S

S

V

I

C

C

D

D

P

P

E

H

G

G

M

M

H

H

T

S

M

L

F

W

G

T

E

D

A

V

V

L

T

A

K

A

Q

Q

C

V

F

F

V

-

D

-

A

A

P

P

Q

Q

T

V

P

P

F

-

G

-

E

-

P

-

L

-

R

R

Q

D

D

Y

D

D

-

P

-

A

-

Y

L

S

A

A

P

A

M

F

Q

E

R

A

I

Q

L

L

R

A

E

Q

Q

H

H

A

P

G

E

E

I

L

A

A

V

V

I

V

E
|
E

P

P

I

V

M

V

Q

Q

G

G

A

A

G

G

M

M

R

R

F

F

Y

H

S

D

S

P

E

R

Y

Y

L

L

R

H

G

D

L

L

R

R

A

D

L

I

C

C

D

R

E

R

Y

Y

N

E

V

V

L

L

I

I

L

F

D
|
D

E

E

I
|
I

A
|
A

T

T

G

G

F

F

G

G

R

R

T

T

G

G

K

A

L

L

F

F

A

A

Y

A

E

D

H

H

A

A

D

G

I

V

T

S

P

P

D

D

I

I

L

M

C

C

L

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

I

L

S

S

L

L

A

A

T

T

L

L

C

C

T

T

D

A

N

D

V

V

A

A

Q

H

G

T

I

I

S

S

Q

A

S

G

P

A

A

A

G

G

V

A

F

L

M

M

H

H

G
|
G

P
|
P

T
|
T

F

F

M

M

G

A

N

N

P

P

L

L

A

A

C

C

A

A

A

V

A

S

C

V

A

A

S

S

L

V

D

E

L

L

I

L

N

L

Q

G

Q

Q

E

D

W

W

P

R

A

T

Q

R

V

I

A

T

A

E

I

L

E

A

Q

A

Q

G

M

L

Q

T

R

A

E

G

L

L

A

D

D

T

A

A

I

R

D

A

I

L

P

P

S

A

V

V

K

T

E

D

V

V

R

R

V

V

L

C

G

G

A

A

V

I

G

G

V

V

L

I

E

E

M

C

H

D

Q

R

A

P

V

V

N

D

T

L

A

A

A

V

L

A

Q

T

Q

P

Q

A

F

A

V

L

D

D

L

R

G

G

V

V

W

W

V

L

R

R

P

P

F

F

A

R

N

N

L

L

I

V

Y
|
Y

I

A

M

M

P

P

Y

Y

V

I

I

C

S

T

S

P

S

A

Q

E

L

I

T

T

R

Q

L

I

T

T

Q

S

A

A

M

M

K

V

Q

E

V

V

A

A

active site: Y18 (= Y18), Y150 (= Y151), E213 (= E218), D247 (= D252), A250 (= A255), K276 (= K281), Y400 (= Y405)
binding [(4Z)-5-hydroxy-6-methyl-4-{[(E)-(pyridin-4-ylcarbonyl)diazenyl]methylidene}-1,4-dihydropyridin-3-yl]methyl dihydrogen phosphate: Y18 (= Y18), W57 (= W53), G117 (= G113), S118 (= S114), Y150 (= Y151), H151 (= H152), D247 (= D252), I249 (= I254), K276 (= K281), G309 (= G314), P310 (= P315), T311 (= T316)

4mqqA Mycobaterium tuberculosis transaminase bioa complexed with benzo[d]thiazole-2-carbohydrazide (see paper)
50% identity, 93% coverage: 10:428/452 of query aligns to 10:423/428 of 4mqqA

query
sites
4mqqA

D

D

S

G

A

A

H

H

I

L

W

W

H

H

P

P

Y
|
Y

T

S

S

S

M

I

T

G

R

R

-

E

A

A

L

V

P

S

V

P

Y

V

G

V

V

A

H

V

S

A

A

A

Q

H

G

G

C

A

E

W

L

L

E

T

L

L

V

I

-

R

D

D

G

G

R

Q

-

P

-

I

K

E

L

V

I

L

D

D

G

A

T

M

S

S

W
|
W

A

T

C

A

V

I

H

H

G

G

Y

H

G

G

H

H

P

P

A

A

I

L

L

D

T

Q

A

A

M

L

E

T

R

T

Q

Q

L

L

H

R

Q

V

L

M

S

N

H

H

V

V

M

M

F

F

G

G

I

L

T

T

H

H

E

E

P

P

A

A

I

A

T

R

L

L

C

A

K

K

K

L

L

L

L

V

A

D

M

I

T

T

C

P

E

A

P

G

L

L

T

D

K

T

V

V

F

F

L

F

C

S

D

D

S

S

G
|
G

S
|
S

I

V

A

S

V

V

E

E

V

V

A

A

I

A

K

K

M

M

A

A

L

L

Q

Q

Y

Y

W

W

Q

R

G

G

Q

R

D

G

L

L

P

P

L

-

A

-

Q

-

K

-

A

-

Q

G

K

K

Q

R

R

R

I

L

L

M

T

T

V

W

K

R

K

G

G

G

Y
|
Y

H
|
H

G

G

D

D

T

T

F

F

A

L

A

A

M

M

S

S

V

I

C

C

D

D

P

P

E

H

G

G

M

M

H

H

T

S

M

L

F

W

G

T

E

D

A

V

V

L

T

A

K

A

Q

Q

C

V

F

F

V

-

D

-

A

A

P

P

Q

Q

T

V

P

P

F

-

G

-

E

-

P

-

L

-

R

R

Q

D

D

Y

D

D

-

P

-

A

-

Y

L

S

A

A

P

A

M

F

Q

E

R

A

I

Q

L

L

R

A

E

Q

Q

H

H

A

P

G

E

E

I

L

A

A

V

V

I

V

E
|
E

P

P

I

V

M

V

Q

Q

G

G

A

A

G

G

M

M

R

R

F

F

Y

H

S

D

S

P

E

R

Y

Y

L

L

R

H

G

D

L

L

R

R

A

D

L

I

C

C

D

R

E

R

Y

Y

N

E

V

V

L

L

I

I

L

F

D
|
D

E

E

I
|
I

A
|
A

T

T

G

G

F

F

G

G

R

R

T

T

G

G

K

A

L

L

F

F

A

A

Y

A

E

D

H

H

A

A

D

G

I

V

T

S

P

P

D

D

I

I

L

M

C

C

L

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

I

L

S

S

L

L

A

A

T

T

L

L

C

C

T

T

D

A

N

D

V

V

A

A

Q

H

G

T

I

I

S

S

Q

A

S

G

P

A

A

A

G

G

V

A

F

L

M

M

H

H

G

G

P
|
P

T
|
T

F

F

M

M

G

A

N

N

P

P

L

L

A

A

C

C

A

A

A

V

A

S

C

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A

A

S

S

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V

D

E

L

L

I

L

N

L

Q

G

Q

Q

E

D

W

W

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R

A

T

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R

V

I

A

T

A

E

I

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E

A

Q

A

Q

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M

L

Q

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R

A

E

G

L

L

A

D

D

T

A

A

I

R

D

A

I

L

P

P

S

A

V

V

K

T

E

D

V

V

R

R

V

V

L

C

G

G

A

A

V

I

G

G

V

V

L

I

E

E

M

C

H

D

Q

R

A

P

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V

N

D

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L

A

A

A

V

L

A

Q

T

Q

P

Q

A

F

A

V

L

D

D

L

R

G

G

V

V

W

W

V

L

R

R

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P

F

F

A

R

N

N

L

L

I

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Y
|
Y

I

A

M

M

P

P

Y

Y

V

I

I

C

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T

S

P

S

A

Q

E

L

I

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A

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Q

E

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V

A

A

active site: Y18 (= Y18), Y150 (= Y151), E213 (= E218), D247 (= D252), A250 (= A255), K276 (= K281), Y400 (= Y405)
binding (4-{[(E)-(1,3-benzothiazol-2-ylcarbonyl)diazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate: Y18 (= Y18), W57 (= W53), W58 (= W54), G117 (= G113), S118 (= S114), Y150 (= Y151), H151 (= H152), D247 (= D252), I249 (= I254), K276 (= K281), P310 (= P315), T311 (= T316)

4mqpA Mycobaterium tuberculosis transaminase bioa complexed with 2- hydrazinylbenzo[d]thiazole (see paper)
50% identity, 93% coverage: 10:428/452 of query aligns to 10:423/428 of 4mqpA

query
sites
4mqpA

D

D

S

G

A

A

H

H

I

L

W

W

H

H

P

P

Y
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Y

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S

M

I

T

G

R

R

-

E

A

A

L

V

P

S

V

P

Y

V

G

V

V

A

H

V

S

A

A

A

Q

H

G

G

C

A

E

W

L

L

E

T

L

L

V

I

-

R

D

D

G

G

R

Q

-

P

-

I

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E

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I

L

D

D

G

A

T

M

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S

W
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W

A

T

C

A

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I

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H

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G

Y

H

G

G

H

H

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P

A

A

I

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A

A

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E

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T

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N

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H

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M

M

F

F

G

G

I

L

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T

H

H

E

E

P

P

A

A

I

A

T

R

L

L

C

A

K

K

K

L

L

L

L

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A

D

M

I

T

T

C

P

E

A

P

G

L

L

T

D

K

T

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V

F

F

L

F

C

S

D

D

S

S

G
|
G

S
|
S

I

V

A

S

V

V

E

E

V

V

A

A

I

A

K

K

M

M

A

A

L

L

Q

Q

Y

Y

W

W

Q

R

G

G

Q

R

D

G

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L

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P

L

-

A

-

Q

-

K

-

A

-

Q

G

K

K

Q

R

R

R

I

L

L

M

T

T

V

W

K

R

K

G

G

G

Y
|
Y

H
|
H

G

G

D

D

T

T

F

F

A

L

A

A

M

M

S

S

V

I

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C

D

D

P

P

E

H

G

G

M

M

H

H

T

S

M

L

F

W

G

T

E

D

A

V

V

L

T

A

K

A

Q

Q

C

V

F

F

V

-

D

-

A

A

P

P

Q

Q

T

V

P

P

F

-

G

-

E

-

P

-

L

-

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Y

D

D

-

P

-

A

-

Y

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A

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F

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A

I

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A

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Q

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E

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A

A

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E

P

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A
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A

G

G

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M

R

R

F

F

Y

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D

S

P

E

R

Y

Y

L

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D

L

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Y

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D

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I

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A

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F

A

A

Y

A

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H

A

A

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D

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H

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A

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A

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A

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V

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R

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N

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A

A

A

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Q

A

F

A

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L

D

D

L

R

G

G

V

V

W

W

V

L

R

R

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P

F

F

A

R

N

N

L

L

I

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Y
|
Y

I

A

M

M

P

P

Y

Y

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I

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C

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T

S

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S

A

Q

E

L

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T

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M

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A

active site: Y18 (= Y18), Y150 (= Y151), E213 (= E218), D247 (= D252), A250 (= A255), K276 (= K281), Y400 (= Y405)
binding (4-{[(E)-1,3-benzothiazol-2-yldiazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate: W57 (= W53), W58 (= W54), G117 (= G113), S118 (= S114), Y150 (= Y151), H151 (= H152), E213 (= E218), A219 (= A224), D247 (= D252), I249 (= I254), K276 (= K281), Y400 (= Y405)

4wydA Adenosylmethionine-8-amino-7-oxononanoate aminotransferase from mycobacterium tuberculosis complexed with a fragment from dsf screening (see paper)
50% identity, 93% coverage: 10:428/452 of query aligns to 10:423/430 of 4wydA

query
sites
4wydA

D

D

S

G

A

A

H

H

I

L

W

W

H

H

P

P

Y
|
Y

T

S

S

S

M

I

T

G

R

R

-

E

A

A

L

V

P

S

V

P

Y

V

G

V

V

A

H

V

S

A

A

A

Q

H

G

G

C

A

E

W

L

L

E

T

L

L

V

I

-

R

D

D

G

G

R

Q

-

P

-

I

K

E

L

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I

L

D

D

G

A

T

M

S

S

W
|
W

A

T

C

A

V

I

H

H

G

G

Y

H

G

G

H

H

P

P

A

A

I

L

L

D

T

Q

A

A

M

L

E

T

R

T

Q

Q

L

L

H

R

Q

V

L

M

S

N

H

H

V

V

M

M

F

F

G

G

I

L

T

T

H

H

E

E

P

P

A

A

I

A

T

R

L

L

C

A

K

K

K

L

L

L

L

V

A

D

M

I

T

T

C

P

E

A

P

G

L

L

T

D

K

T

V

V

F

F

L

F

C

S

D

D

S

S

G
|
G

S
|
S

I

V

A

S

V

V

E

E

V

V

A

A

I

A

K

K

M

M

A

A

L

L

Q

Q

Y

Y

W

W

Q

R

G

G

Q

R

D

G

L

L

P

P

L

-

A

-

Q

-

K

-

A

-

Q

G

K

K

Q

R

R

R

I

L

L

M

T

T

V

W

K

R

K

G

G

G

Y
|
Y

H
|
H

G

G

D

D

T

T

F

F

A

L

A

A

M

M

S

S

V

I

C

C

D

D

P

P

E

H

G

G

M

M

H

H

T

S

M

L

F

W

G

T

E

D

A

V

V

L

T

A

K

A

Q

Q

C

V

F

F

V

-

D

-

A

A

P

P

Q

Q

T

V

P

P

F

-

G

-

E

-

P

-

L

-

R

R

Q

D

D

Y

D

D

-

P

-

A

-

Y

L

S

A

A

P

A

M

F

Q

E

R

A

I

Q

L

L

R

A

E

Q

Q

H

H

A

P

G

E

E

I

L

A

A

V

V

I

V

E
|
E

P

P

I

V

M

V

Q

Q

G

G

A
|
A

G

G

M

M

R

R

F

F

Y

H

S

D

S

P

E

R

Y

Y

L

L

R

H

G

D

L

L

R

R

A

D

L

I

C

C

D

R

E

R

Y

Y

N

E

V

V

L

L

I

I

L

F

D
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D

E

E

I
|
I

A
|
A

T

T

G

G

F

F

G

G

R

R

T

T

G

G

K

A

L

L

F

F

A

A

Y

A

E

D

H

H

A

A

D

G

I

V

T

S

P

P

D

D

I

I

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M

C

C

L

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G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

I

L

S

S

L

L

A

A

T

T

L

L

C

C

T

T

D

A

N

D

V

V

A

A

Q

H

G

T

I

I

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S

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S

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A

A

A

G

G

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A

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L

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M

H

H

G
|
G

P
|
P

T
|
T

F

F

M

M

G

A

N

N

P

P

L

L

A

A

C

C

A

A

A

V

A

S

C

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A

A

S

S

L

V

D

E

L

L

I

L

N

L

Q

G

Q

Q

E

D

W

W

P

R

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V

I

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T

A

E

I

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E

A

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A

Q

G

M

L

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R

A

E

G

L

L

A

D

D

T

A

A

I

R

D

A

I

L

P

P

S

A

V

V

K

T

E

D

V

V

R

R

V

V

L

C

G

G

A

A

V

I

G

G

V

V

L

I

E

E

M

C

H

D

Q

R

A

P

V

V

N

D

T

L

A

A

A

V

L

A

Q

T

Q

P

Q

A

F

A

V

L

D

D

L

R

G

G

V

V

W

W

V

L

R

R

P

P

F
|
F

A

R

N

N

L

L

I

V

Y
|
Y

I

A

M

M

P

P

Y

Y

V

I

I

C

S

T

S

P

S

A

Q

E

L

I

T

T

R

Q

L

I

T

T

Q

S

A

A

M

M

K

V

Q

E

V

V

A

A

active site: Y18 (= Y18), Y150 (= Y151), E213 (= E218), D247 (= D252), A250 (= A255), K276 (= K281), Y400 (= Y405)
binding N-methyl-1-[4-(1H-pyrazol-1-ylmethyl)phenyl]methanamine: Y18 (= Y18), W57 (= W53), W58 (= W54), Y150 (= Y151), A219 (= A224), G309 (= G314), T311 (= T316), F395 (= F400)
binding pyridoxal-5'-phosphate: G117 (= G113), S118 (= S114), Y150 (= Y151), H151 (= H152), E213 (= E218), D247 (= D252), I249 (= I254), K276 (= K281), P310 (= P315), T311 (= T316)

Query Sequence

>7025360 Shewana3_2520 aminotransferase (RefSeq)
MRNLLDLDFDSAHIWHPYTSMTRALPVYGVHSAQGCELELVDGRKLIDGTSSWWACVHGY
GHPAILTAMERQLHQLSHVMFGGITHEPAITLCKKLLAMTCEPLTKVFLCDSGSIAVEVA
IKMALQYWQGQDLPLAQKAQKQRILTVKKGYHGDTFAAMSVCDPEGGMHTMFGEAVTKQC
FVDAPQTPFGEPLRQDDLAPMQRILREQHPEIAAVIIEPIMQGAGGMRFYSSEYLRGLRA
LCDEYNVLLILDEIATGFGRTGKLFAYEHADITPDILCLGKALTGGYISLAATLCTDNVA
QGISQSPAGVFMHGPTFMGNPLACAAACASLDLINQQEWPAQVAAIEQQMQRELADAIDI
PSVKEVRVLGAVGVLEMHQAVNTAALQQQFVDLGVWVRPFANLIYIMPPYVISSSQLTRL
TQAMKQVAATIAPPHANQSEALVTESITISHG

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