SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_010931741.1 NCBI__GCF_000006985.1:WP_010931741.1 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)

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)
61% identity, 99% coverage: 2:424/426 of query aligns to 3:424/429 of P12995

query
sites
P12995

T

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D

D

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A

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A

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H

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G

Y

Y

N

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I

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K

M

M

A

A

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Y

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K

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K

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M

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N

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Y17 (= Y16) mutation to F: Severely reduces the aminotransferase activity.
W52 (= W51) binding substrate
GS 112:113 (= GS 111:112) binding pyridoxal 5'-phosphate
Y144 (= Y144) mutation to F: Severely reduces the aminotransferase activity.
D147 (= D147) mutation to N: Loss of aminotransferase activity.
D245 (= D245) binding pyridoxal 5'-phosphate
R253 (= R253) 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 (= K274) binding substrate; modified: N6-(pyridoxal phosphate)lysine
G307 (= G307) binding substrate
PT 308:309 (= PT 308:309) binding pyridoxal 5'-phosphate
R391 (= R391) binding substrate; mutation to A: Reduces aminotransferase activity.

6ed7A Crystal structure of 7,8-diaminopelargonic acid synthase bound to inhibitor mac13772
61% identity, 99% coverage: 2:424/426 of query aligns to 3:424/429 of 6ed7A

query
sites
6ed7A

T

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active site: Y17 (= Y16), Y144 (= Y144), D245 (= D245), K274 (= K274)
binding 2-[(2-nitrophenyl)sulfanyl]acetohydrazide: Y17 (= Y16), W52 (= W51), W52 (= W51), Y144 (= Y144), D147 (= D147), A217 (= A217), K274 (= K274), R391 (= R391), F393 (= F393), F393 (= F393)
binding pyridoxal-5'-phosphate: G112 (= G111), S113 (= S112), Y144 (= Y144), H145 (= H145), D245 (= D245), I247 (= I247), K274 (= K274)

1dtyA Crystal structure of adenosylmethionine-8-amino-7-oxonanoate aminotransferase with pyridoxal phosphate cofactor.
61% identity, 99% coverage: 2:424/426 of query aligns to 3:424/429 of 1dtyA

query
sites
1dtyA

T

T

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D

D

D

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L

D

A

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M

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K

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M

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D

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K

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D

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G

M

M

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A

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Y

N

N

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H

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L

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A

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M

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A

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M

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K

M

M

A

A

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Y

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A

A

A

K

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K

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A

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K

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M

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A

A

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Q

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G

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A

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G

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M

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M

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K

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A

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K

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A

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M

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G

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C

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F

M

M

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H

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T

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F

M

M

A

G

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N

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P

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L

A

A

C

C

A

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A

A

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A

A

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K

A

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S

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G

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D

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K

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Y

I

I

R

L

D

P

N

Q

E

Q

L

L

T

Q

R

R

L

L

T

T

S

A

V

A

I

V

C

N

E

R

V

A

I

V

G

Q

A

D

E

E

active site: Y17 (= Y16), Y144 (= Y144), E211 (= E211), D245 (= D245), A248 (= A248), K274 (= K274), Y398 (= Y398)
binding pyridoxal-5'-phosphate: G112 (= G111), S113 (= S112), Y144 (= Y144), H145 (= H145), D245 (= D245), I247 (= I247), K274 (= K274)

1mlzA Crystal structure of 7,8-diaminopelargonic acid synthase in complex with the trans-isomer of amiclenomycin. (see paper)
61% identity, 99% coverage: 2:424/426 of query aligns to 3:423/427 of 1mlzA

query
sites
1mlzA

T

T

I

D

D

D

L

L

D

A

F

F

D

D

R

Q

C

R

H

H

L

I

W

L

H

H

P

P

Y
|
Y

T

T

S

S

M

M

A

T

D

S

P

P

L

L

P

P

V

V

W

Y

P

P

V

V

K

V

R

S

A

A

S

E

G

G

V

C

M

E

I

L

E

I

L

L

E

S

D

D

G

G

R

R

K

R

L

L

I

V

D

D

G

G

M

M

S

S

W
|
W

A

A

I

I

H

H

G

G

Y

Y

N

N

H

H

P

P

V

Q

L

L

N

N

R

A

A

A

V

M

T

K

E

S

Q

Q

L

I

G

D

R

A

M

M

S

S

H

H

V

V

M

M

F

F

G

G

L

I

T

T

H

H

E

A

P

P

A

A

I

I

E

E

L

L

G

C

K

R

I

K

L

L

T

V

S

A

L

M

L

T

P

P

D

Q

P

P

L

L

D

E

R

C

I

V

F

F

F

L

C

A

D

D

S

S

G
|
G

S
|
S

V

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

L

Q

A

A

A

K

G

G

K

E

P

-

G

A

K

R

K

Q

R

R

L

F

L

L

T

T

V

F

R

R

S

N

G

G

Y
|
Y

H
|
H

G

G

D

D

T

T

F

F

M

G

A

A

M

M

S

S

V

V

C

C

D

D

P

P

V

D

T

N

G

S

M

M

H

H

S

S

L

L

F

W

S

K

G

G

A

Y

V

L

P

P

E

E

Q

N

L

L

F

F

V

A

E

P

A

A

P

P

A

Q

C

S

G

R

F

M

N

G

E

E

P

-

W

W

R

D

E

E

E

R

A

D

I

M

D

V

K

G

M

F

R

A

Q

R

A

L

L

M

E

A

D

A

H

H

A

R

N

H

T

E

I

I

A

A

V

V

I

I

E
|
E

P

P

I

I

V

V

Q

Q

G

G

A

A

G

G

M

M

R

R

F

M

Y

Y

S

H

P

P

H

E

Y

W

L

L

R

K

R

R

L

I

R

R

E

K

L

I

C

C

T

D

E

R

H

E

G

G

V

I

L

L

I

I

F

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

M

C

E

E

Y

H

A

A

S

E

V

I

T

A

P

P

D

D

I

I

V

L

C

C

L

L

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

T

M

M

T

T

L

L

A

S

A

A

T

T

V

L

T

T

G

R

H

E

V

V

A

A

D

E

T

T

I

I

S

S

G

N

G

G

N

E

P

A

G

G

L

C

F

F

M

M

H

H

G

G

P
|
P

T
|
T

F

F

M

M

A

G

N

N

P

P

L

L

A

A

C

C

A

A

V

A

A

A

V

N

A

A

S

S

L

L

K

A

L

I

L

L

L

E

S

S

G

G

D

D

W

W

Q

Q

S

Q

T

Q

V

V

W

A

R

D

I

I

E

E

R

V

Q

Q

L

L

A

R

E

E

E

Q

L

L

A

A

P

P

C

A

T

R

G

D

M

A

T

E

G

M

V

V

R

A

D

D

V

V

R

R

V

V

L

L

G

G

A

A

I

I

G

G

V

V

E

E

L

T

D

T

R

H

P

P

V

V

D

N

M

M

A

A

K

A

I

L

Q

Q

Q

K

A

F

F

F

V

V

E

E

R

Q

G

G

I

V

W

W

V

I

R
|
R

P

P

F
|
F

G

G

R

K

L

L

V

I

Y
|
Y

L

L

M

M

P

P

F

Y

I

I

R

L

D

P

N

Q

E

Q

L

L

T

Q

R

R

L

L

T

T

S

A

V

A

I

V

C

N

E

R

V

A

I

V

G

Q

A

D

E

E

active site: Y17 (= Y16), Y144 (= Y144), E210 (= E211), D244 (= D245), A247 (= A248), K273 (= K274), Y397 (= Y398)
binding pyridoxal-5'-phosphate: G112 (= G111), S113 (= S112), Y144 (= Y144), H145 (= H145), D244 (= D245), I246 (= I247), K273 (= K274), P307 (= P308), T308 (= T309)
binding trans-amiclenomycin: W52 (= W51), W53 (= W52), Y144 (= Y144), K273 (= K274), R390 (= R391), F392 (= F393)

1mlyA Crystal structure of 7,8-diaminopelargonic acid synthase in complex with the cis isomer of amiclenomycin (see paper)
61% identity, 99% coverage: 2:424/426 of query aligns to 3:423/427 of 1mlyA

query
sites
1mlyA

T

T

I

D

D

D

L

L

D

A

F

F

D

D

R

Q

C

R

H

H

L

I

W

L

H

H

P

P

Y
|
Y

T

T

S

S

M

M

A

T

D

S

P

P

L

L

P

P

V

V

W

Y

P

P

V

V

K

V

R

S

A

A

S

E

G

G

V

C

M

E

I

L

E

I

L

L

E

S

D

D

G

G

R

R

K

R

L

L

I

V

D

D

G

G

M

M

S

S

W
|
W

A

A

I

I

H

H

G

G

Y

Y

N

N

H

H

P

P

V

Q

L

L

N

N

R

A

A

A

V

M

T

K

E

S

Q

Q

L

I

G

D

R

A

M

M

S

S

H

H

V

V

M

M

F

F

G

G

L

I

T

T

H

H

E

A

P

P

A

A

I

I

E

E

L

L

G

C

K

R

I

K

L

L

T

V

S

A

L

M

L

T

P

P

D

Q

P

P

L

L

D

E

R

C

I

V

F

F

F

L

C

A

D

D

S

S

G
|
G

S
|
S

V

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

L

Q

A

A

A

K

G

G

K

E

P

-

G

A

K

R

K

Q

R

R

L

F

L

L

T

T

V

F

R

R

S

N

G

G

Y
|
Y

H
|
H

G

G

D

D

T

T

F

F

M

G

A

A

M

M

S

S

V

V

C

C

D

D

P

P

V

D

T

N

G

S

M

M

H

H

S

S

L

L

F

W

S

K

G

G

A

Y

V

L

P

P

E

E

Q

N

L

L

F

F

V

A

E

P

A

A

P

P

A

Q

C

S

G

R

F

M

N

G

E

E

P

-

W

W

R

D

E

E

E

R

A

D

I

M

D

V

K

G

M

F

R

A

Q

R

A

L

L

M

E

A

D

A

H

H

A

R

N

H

T

E

I

I

A

A

V

V

I

I

E
|
E

P

P

I

I

V

V

Q

Q

G

G

A

A

G

G

M

M

R

R

F

M

Y

Y

S

H

P

P

H

E

Y

W

L

L

R

K

R

R

L

I

R

R

E

K

L

I

C

C

T

D

E

R

H

E

G

G

V

I

L

L

I

I

F

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

M

C

E

E

Y

H

A

A

S

E

V

I

T

A

P

P

D

D

I

I

V

L

C

C

L

L

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

T

M

M

T

T

L

L

A

S

A

A

T

T

V

L

T

T

G

R

H

E

V

V

A

A

D

E

T

T

I

I

S

S

G

N

G

G

N

E

P

A

G

G

L

C

F

F

M

M

H

H

G

G

P
|
P

T
|
T

F

F

M

M

A

G

N

N

P

P

L

L

A

A

C

C

A

A

V

A

A

A

V

N

A

A

S

S

L

L

K

A

L

I

L

L

L

E

S

S

G

G

D

D

W

W

Q

Q

S

Q

T

Q

V

V

W

A

R

D

I

I

E

E

R

V

Q

Q

L

L

A

R

E

E

E

Q

L

L

A

A

P

P

C

A

T

R

G

D

M

A

T

E

G

M

V

V

R

A

D

D

V

V

R

R

V

V

L

L

G

G

A

A

I

I

G

G

V

V

E

E

L

T

D

T

R

H

P

P

V

V

D

N

M

M

A

A

K

A

I

L

Q

Q

Q

K

A

F

F

F

V

V

E

E

R

Q

G

G

I

V

W

W

V

I

R
|
R

P

P

F
|
F

G

G

R

K

L

L

V

I

Y
|
Y

L

L

M

M

P

P

F

Y

I

I

R

L

D

P

N

Q

E

Q

L

L

T

Q

R

R

L

L

T

T

S

A

V

A

I

V

C

N

E

R

V

A

I

V

G

Q

A

D

E

E

active site: Y17 (= Y16), Y144 (= Y144), E210 (= E211), D244 (= D245), A247 (= A248), K273 (= K274), Y397 (= Y398)
binding cis-amiclenomycin: W52 (= W51), W53 (= W52), K273 (= K274), R390 (= R391), F392 (= F393)
binding pyridoxal-5'-phosphate: G112 (= G111), S113 (= S112), Y144 (= Y144), H145 (= H145), D244 (= D245), I246 (= I247), K273 (= K274), P307 (= P308), T308 (= T309)

1qj3A Crystal structure of 7,8-diaminopelargonic acid synthase in complex with 7-keto-8-aminopelargonic acid (see paper)
60% identity, 99% coverage: 2:424/426 of query aligns to 3:412/416 of 1qj3A

query
sites
1qj3A

T

T

I

D

D

D

L

L

D

A

F

F

D

D

R

Q

C

R

H

H

L

I

W

L

H

H

P

P

Y
|
Y

T

T

S

S

M

M

A

T

D

S

P

P

L

L

P

P

V

V

W

Y

P

P

V

V

K

V

R

S

A

A

S

E

G

G

V

C

M

E

I

L

E

I

L

L

E

S

D

D

G

G

R

R

K

R

L

L

I

V

D

D

G

G

M

M

S

S

W
|
W

W

W

A

A

I

I

H

H

G

G

Y

Y

N

N

H

H

P

P

V

Q

L

L

N

N

R

A

A

A

V

M

T

K

E

S

Q

Q

L

I

G

D

R

A

M

M

S

S

H

H

V

V

M

M

F

F

G

G

L

I

T

T

H

H

E

A

P

P

A

A

I

I

E

E

L

L

G

C

K

R

I

K

L

L

T

V

S

A

L

M

L

T

P

P

D

Q

P

P

L

L

D

E

R

C

I

V

F

F

F

L

C

A

D

D

S

S

G
|
G

S
|
S

V

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

L

Q

A

A

A

K

G

G

K

E

P

-

G

A

K

R

K

Q

R

R

L

F

L

L

T

T

V

F

R

R

S

N

G

G

Y
|
Y

H
|
H

G
|
G

D

D

T

T

F

F

M

G

A

A

M

M

S

S

V

V

C

C

D

D

P

P

V

-

T

-

G

-

M

-

H

-

S

-

L

-

F

-

S

-

G

D

A

N

V

L

P

P

E

E

Q

N

L

L

F

F

V

A

E

P

A

A

P

P

A

Q

C

S

G

R

F

M

N

G

E

E

P

-

W

W

R

D

E

E

E

R

A

D

I

M

D

V

K

G

M

F

R

A

Q

R

A

L

L

M

E

A

D

A

H

H

A

R

N

H

T

E

I

I

A

A

V

V

I

I

E
|
E

P

P

I

I

V

V

Q

Q

G

G

A

A

G

G

M

M

R

R

F

M

Y

Y

S

H

P

P

H

E

Y

W

L

L

R

K

R

R

L

I

R

R

E

K

L

I

C

C

T

D

E

R

H

E

G

G

V

I

L

L

I

I

F

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

M

C

E

E

Y

H

A

A

S

E

V

I

T

A

P

P

D

D

I

I

V

L

C

C

L

L

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

T

M

M

T

T

L

L

A

S

A

A

T

T

V

L

T

T

G

R

H

E

V

V

A

A

D

E

T

T

I

I

S

S

G

N

G

G

N

-

P

-

G

G

L

C

F

F

M

M

H

H

G

G

P

P

T

T

F

F

M

M

A

G

N

N

P

P

L

L

A

A

C

C

A

A

V

A

A

A

V

N

A

A

S

S

L

L

K

A

L

I

L

L

L

E

S

S

G

G

D

D

W

W

Q

Q

S

Q

T

Q

V

V

W

A

R

D

I

I

E

E

R

V

Q

Q

L

L

A

R

E

E

E

Q

L

L

A

A

P

P

C

A

T

R

G

D

M

A

T

E

G

M

V

V

R

A

D

D

V

V

R

R

V

V

L

L

G

G

A

A

I

I

G

G

V

V

E

E

L

T

D

T

R

H

P

P

V

V

D

N

M

M

A

A

K

A

I

L

Q

Q

Q

K

A

F

F

F

V

V

E

E

R

Q

G

G

I

V

W

W

V

I

R
|
R

P

P

F
|
F

G

G

R

K

L

L

V

I

Y
|
Y

L

L

M

M

P

P

F

Y

I

I

R

L

D

P

N

Q

E

Q

L

L

T

Q

R

R

L

L

T

T

S

A

V

A

I

V

C

N

E

R

V

A

I

V

G

Q

A

D

E

E

active site: Y17 (= Y16), Y144 (= Y144), E201 (= E211), D235 (= D245), A238 (= A248), K264 (= K274), Y386 (= Y398)
binding 7-keto-8-aminopelargonic acid: Y17 (= Y16), W52 (= W51), Y144 (= Y144), K264 (= K274), R379 (= R391), F381 (= F393)
binding pyridoxal-5'-phosphate: G112 (= G111), S113 (= S112), Y144 (= Y144), H145 (= H145), G146 (= G146), D235 (= D245), I237 (= I247), A238 (= A248), K264 (= K274)

6erkA Crystal structure of diaminopelargonic acid aminotransferase from psychrobacter cryohalolentis (see paper)
55% identity, 98% coverage: 6:423/426 of query aligns to 8:415/420 of 6erkA

query
sites
6erkA

D

D

F

F

D

D

R

Q

C

Q

H

H

L

L

W

W

H

H

P

P

Y
|
Y

T

A

S

S

M

L

A

P

D

P

P

T

L

Y

P

P

V

N

W

I

P

V

V

I

K

D

R

R

A

A

S

E

G

G

V

I

M

Y

I

I

E

V

L

T

E

E

D

D

G

G

R

T

K

R

L

L

I

I

D

D

G

G

M

M

S

S

W

W

A

A

A

S

I

V

H

H

G

G

Y

Y

N

N

H

H

P

P

V

K

L

L

N

N

R

A

A

A

V

M

T

I

E

E

Q

Q

L

L

G

G

R

K

M

M

S

A

H

H

V

V

M

M

F

F

G

G

L

L

T

T

H

H

E

Q

P

P

A

A

I

I

E

D

L

L

G

G

K

K

I

K

L

L

T

L

S

S

L

I

L

V

P

P

D

A

P

G

L

L

D

D

R

A

I

I

F

F

F

Y

C

A

D

D

S

S

G
|
G

S
|
S

V

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

L

I

A

A

G

K

K

R

P

P

G

S

K

K

K

C

R

Q

L

F

L

A

T

S

V

T

R

H

S

S

G

G

Y
|
Y

H
x
Y

G

G

D

D

T

T

F

W

M

H

A

A

M

M

S

S

V

V

C

C

D

D

P

K

V

-

T

-

G

-

M

-

H

-

S

-

L

-

F

-

S

-

G

-

A

Q

V

L

P

P

E

M

Q

Q

L

H

F

F

V

V

E

A

A

A

P

P

A

P

C

M

G

G

F

F

N

E

E

R

P

D

W

L

R

T

E

Q

E

S

A

E

I

R

D

E

K

A

M

L

R

T

Q

E

A

F

L

F

E

V

D

K

H

N

A

S

N

D

T

K

I

L

A

A

A

G

V

F

I

I

E
|
E

P

P

I

I

V

I

Q

Q

G

G

A

A

G

G

M

M

R

R

F

F

Y

Y

S

S

P

P

H

Q

Y

Y

L

L

R

Q

R

L

L

L

R

R

E

K

L

L

C

C

T

D

E

E

H

Y

G

D

V

V

L

L

I

I

F

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

M

C

E

E

Y

H

A

A

S

A

V

I

T

S

P

P

D

D

I

I

V

M

C

T

L

I

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

M

M

T

T

L

F

A

A

T

T

V

L

T

S

T

T

G

R

H

E

V

I

A

A

D

D

T

T

I

I

S

S

G

Q

G

S

N

D

P

Y

G

P

L

A

F

L

M

M

H

H

G

G

P

P

T

T

F

F

M

M

A

G

N

N

P

P

L

L

A

A

C

C

A

A

V

V

A

A

V

C

A

A

S

S

L

I

K

D

L

L

L

I

L

V

S

S

G

Y

D

D

W

I

Q

E

S

A

T

R

V

T

W

E

R

N

I

M

E

Q

R

A

Q

I

L

M

A

N

E

E

E

Q

L

L

A

A

P

P

C

A

T

V

G

S

M

L

T

E

G

G

V

V

R

K

D

E

V

V

R

R

V

C

L

L

G

G

A

A

I

V

G

A

V

V

V

I

E

E

L

L

D

N

R

E

P

A

V

V

D

D

M

M

A

P

K

I

I

F

Q

Q

Q

T

A

L

F

L

V

I

E

N

R

N

G

G

I

I

W

W

V

V

R

R

P

P

F

F

G

G

R

K

L

L

V

V

Y

Y

L

I

M

M

P

P

F

Y

I

V

I

I

R

T

D

D

N

D

E

E

L

L

T

T

R

T

L

L

T

C

S

Q

V

A

I

L

C

L

E

K

V

V

I

V

G

S

A

S

active site: Y18 (= Y16), Y146 (= Y144), D237 (= D245), K266 (= K274)
binding pyridoxal-5'-phosphate: G113 (= G111), S114 (= S112), Y147 (≠ H145), E203 (= E211), D237 (= D245), I239 (= I247), K266 (= K274)

4w1vA Crystal structure of 7,8-diaminopelargonic acid synthase (bioa) from mycobacterium tuberculosis, complexed with a thiazole inhibitor (see paper)
54% identity, 97% coverage: 8:420/426 of query aligns to 10:419/425 of 4w1vA

query
sites
4w1vA

D

D

R

G

C

A

H

H

L

L

W

W

H

H

P
|
P

Y
|
Y

T

S

S

S

M

I

A

G

D

R

P

S

L

-

P

P

V

V

W

V

P

A

V

V

K

A

R

A

A

H

S

G

G

A

V

W

M

L

I

T

E

L

L

I

E

R

D

D

G

G

R

Q

-

P

-

I

K

E

L

V

I

L

D

D

G

A

M

M

S

S

W
|
W

W

W

A

T

A

A

I

I

H

H

G

G

Y

H

N

G

H

H

P

P

V

A

L

L

N

D

R

Q

A

A

V

L

T

T

E

T

Q

Q

L

L

G

R

R

V

M

M

S

N

H

H

V

V

M
|
M

F

F

G
|
G

G

G

L

L

T

T

H

H

E

E

P

P

A

A

I

A

E

R

L

L

G

A

K

K

I

L

L

L

T

V

S

D

L

I

L

T

P

P

D

A

P

G

L

L

D

D

R

T

I

V

F

F

C

S

D

D

S

S

G
|
G

S
|
S

V

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

L

R

A

G

A

R

G

G

K

L

P

P

G

G

K

K

K

R

R

R

L

L

L

M

T

T

V

W

R

R

S

G

G

G

Y
|
Y

H
|
H

G

G

D

D

T

T

F

F

M

L

A

A

M

M

S

S

V

I

C

C

D

D

P

P

V

H

T

G

G

G

M

M

H

H

S

S

L

L

F

W

S

T

G

D

A

V

V

L

P

A

E

A

Q

Q

L

V

F

F

V

A

E

P

A

Q

P

V

A

P

C

R

G

D

F

Y

N

D

E

P

P

A

W

Y

R

S

E

A

E

-

A

-

I

-

D

-

K

A

M

F

R

E

Q

A

A

Q

L

L

E

A

D

Q

H

H

A

A

N

G

T

E

I

L

A

A

V

V

I

V

E
|
E

P

P

I

V

V

V

Q

Q

G

G

A

A

G

G

M

M

R

R

F

F

Y

H

S

D

P

P

H

R

Y

Y

L

L

R

H

R

D

L

L

R

R

E

D

L

I

C

C

T

R

E

R

H

Y

G

E

V

V

L

L

I

I

F

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

M

A

E

D

Y

H

A

A

S

G

V

V

T

S

P

P

D

D

I

I

V

M

C

C

L

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

M

L

T

S

L

L

A

A

T

T

V

L

T

C

T

T

G

A

H

D

V

V

A

A

D

H

T

T

I

I

S

S

G

A

G

G

N

A

P

A

G

G

L

A

F

L

M

M

H

H

G
|
G

P
|
P

T
|
T

F

F

M

M

A

A

N

N

P

P

L

L

A

A

C

C

A

A

V

V

A

S

V

V

A

A

S

S

L

V

K

E

L

L

S

G

G

Q

D

D

W

W

Q

R

S

T

T

R

V

I

W

T

R

E

I

L

E

A

R

A

Q

G

L

L

A

T

E

A

E

G

L

L

A

D

P

T

C

A

T

R

G

A

M

L

T

P

G

A

V

V

R

T

D

D

V

V

R

R

V

V

L

C

G

G

A

A

I

I

G

G

V

V

V

I

E

E

L

C

D

D

R

R

P

P

V

V

D

D

M

L

A

A

K

V

I

A

Q

T

Q

P

A

A

F

A

V

L

E

D

R

R

G

G

I

V

W

W

V

L

R

R

P

P

F
|
F

G

R

R

N

L

L

V

V

Y
|
Y

L

A

M

M

P

P

F

Y

I

I

I

C

R

T

D

P

N

A

E

E

L

I

T

T

R

Q

L

I

T

T

S

S

V

A

I

M

C

V

E

E

V

V

active site: Y18 (= Y16), Y147 (= Y144), E210 (= E211), D244 (= D245), A247 (= A248), K273 (= K274), Y397 (= Y398)
binding dimethyl (2R)-5-(3-fluorophenyl)-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate 2-oxide: P17 (= P15), Y18 (= Y16), W54 (= W51), M81 (= M78), G83 (= G80), Y147 (= Y144), G306 (= G307), P307 (= P308), T308 (= T309), F392 (= F393)
binding pyridoxal-5'-phosphate: G114 (= G111), S115 (= S112), Y147 (= Y144), H148 (= H145), E210 (= E211), D244 (= D245), I246 (= I247), K273 (= K274)

4cxrA Mycobaterium tuberculosis transaminase bioa complexed with 1-(1,3- benzothiazol-2-yl)methanamine (see paper)
54% identity, 97% coverage: 8:420/426 of query aligns to 10:419/425 of 4cxrA

query
sites
4cxrA

D

D

R

G

C

A

H

H

L

L

W

W

H

H

P

P

Y
|
Y

T

S

S

S

M

I

A

G

D

R

P

S

L

-

P

P

V

V

W

V

P

A

V

V

K

A

R

A

A

H

S

G

G

A

V

W

M

L

I

T

E

L

L

I

E

R

D

D

G

G

R

Q

-

P

-

I

K

E

L

V

I

L

D

D

G

A

M

M

S

S

W
|
W

A

T

A

A

I

I

H

H

G

G

Y

H

N

G

H

H

P

P

V

A

L

L

N

D

R

Q

A

A

V

L

T

T

E

T

Q

Q

L

L

G

R

R

V

M

M

S

N

H

H

V

V

M

M

F

F

G

G

L

L

T

T

H

H

E

E

P

P

A

A

I

A

E

R

L

L

G

A

K

K

I

L

L

L

T

V

S

D

L

I

L

T

P

P

D

A

P

G

L

L

D

D

R

T

I

V

F

F

C

S

D

D

S

S

G
|
G

S
|
S

V

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

L

R

A

G

A

R

G

G

K

L

P

P

G

G

K

K

K

R

R

R

L

L

L

M

T

T

V

W

R

R

S

G

G

G

Y
|
Y

H
|
H

G

G

D

D

T

T

F

F

M

L

A

A

M

M

S

S

V

I

C

C

D

D

P

P

V

H

T

G

G

G

M

M

H

H

S

S

L

L

F

W

S

T

G

D

A

V

V

L

P

A

E

A

Q

Q

L

V

F

F

V

A

E

P

A

Q

P

V

A

P

C

R

G

D

F

Y

N

D

E

P

P

A

W

Y

R

S

E

A

E

-

A

-

I

-

D

-

K

A

M

F

R

E

Q

A

A

Q

L

L

E

A

D

Q

H

H

A

A

N

G

T

E

I

L

A

A

V

V

I

V

E
|
E

P

P

I

V

V

V

Q

Q

G

G

A
|
A

G

G

M

M

R

R

F

F

Y

H

S

D

P

P

H

R

Y

Y

L

L

R

H

R

D

L

L

R

R

E

D

L

I

C

C

T

R

E

R

H

Y

G

E

V

V

L

L

I

I

F

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

M

A

E

D

Y

H

A

A

S

G

V

V

T

S

P

P

D

D

I

I

V

M

C

C

L

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

M

L

T

S

L

L

A

A

T

T

V

L

T

C

T

T

G

A

H

D

V

V

A

A

D

H

T

T

I

I

S

S

G

A

G

G

N

A

P

A

G

G

L

A

F

L

M

M

H

H

G

G

P
|
P

T
|
T

F

F

M

M

A

A

N

N

P

P

L

L

A

A

C

C

A

A

V

V

A

S

V

V

A

A

S

S

L

V

K

E

L

L

S

G

G

Q

D

D

W

W

Q

R

S

T

T

R

V

I

W

T

R

E

I

L

E

A

R

A

Q

G

L

L

A

T

E

A

E

G

L

L

A

D

P

T

C

A

T

R

G

A

M

L

T

P

G

A

V

V

R

T

D

D

V

V

R

R

V

V

L

C

G

G

A

A

I

I

G

G

V

V

V

I

E

E

L

C

D

D

R

R

P

P

V

V

D

D

M

L

A

A

K

V

I

A

Q

T

Q

P

A

A

F

A

V

L

E

D

R

R

G

G

I

V

W

W

V

L

R

R

P

P

F

F

G

R

R

N

L

L

V

V

Y
|
Y

L

A

M

M

P

P

F

Y

I

I

I

C

R

T

D

P

N

A

E

E

L

I

T

T

R

Q

L

I

T

T

S

S

V

A

I

M

C

V

E

E

V

V

active site: Y18 (= Y16), Y147 (= Y144), E210 (= E211), D244 (= D245), A247 (= A248), K273 (= K274), Y397 (= Y398)
binding 1-(1,3-benzothiazol-2-yl)methanamine: Y18 (= Y16), W54 (= W51), W55 (= W52), A216 (= A217)
binding pyridoxal-5'-phosphate: G114 (= G111), S115 (= S112), Y147 (= Y144), H148 (= H145), E210 (= E211), D244 (= D245), I246 (= I247), K273 (= K274), P307 (= P308), T308 (= T309)

4cxqA Mycobaterium tuberculosis transaminase bioa complexed with substrate kapa (see paper)
54% identity, 97% coverage: 8:420/426 of query aligns to 10:421/427 of 4cxqA

query
sites
4cxqA

D

D

R

G

C

A

H

H

L

L

W

W

H

H

P

P

Y
|
Y

T

S

S

S

M

I

A

G

D

R

P

E

L

V

-

S

P

P

V

V

W

V

P

A

V

V

K

A

R

A

A

H

S

G

G

A

V

W

M

L

I

T

E

L

L

I

E

R

D

D

G

G

R

Q

-

P

-

I

K

E

L

V

I

L

D

D

G

A

M

M

S

S

W
|
W

W

W

A

T

A

A

I

I

H

H

G

G

Y

H

N

G

H

H

P

P

V

A

L

L

N

D

R

Q

A

A

V

L

T

T

E

T

Q

Q

L

L

G

R

R

V

M

M

S

N

H

H

V

V

M

M

F

F

G

G

L

L

T

T

H

H

E

E

P

P

A

A

I

A

E

R

L

L

G

A

K

K

I

L

L

L

T

V

S

D

L

I

L

T

P

P

D

A

P

G

L

L

D

D

R

T

I

V

F

F

C

S

D

D

S

S

G
|
G

S
|
S

V

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

L

R

A

G

A

R

G

G

K

L

P

P

G

G

K

K

K

R

R

R

L

L

L

M

T

T

V

W

R

R

S

G

G

G

Y
|
Y

H
|
H

G
|
G

D

D

T

T

F

F

M

L

A

A

M

M

S

S

V

I

C

C

D

D

P

P

V

H

T

G

G

G

M

M

H

H

S

S

L

L

F

W

S

T

G

D

A

V

V

L

P

A

E

A

Q

Q

L

V

F

F

V

A

E

P

A

Q

P

V

A

P

C

R

G

D

F

Y

N

D

E

P

P

A

W

Y

R

S

E

A

E

-

A

-

I

-

D

-

K

A

M

F

R

E

Q

A

A

Q

L

L

E

A

D

Q

H

H

A

A

N

G

T

E

I

L

A

A

V

V

I

V

E
|
E

P

P

I

V

V

V

Q

Q

G

G

A

A

G

G

M

M

R

R

F

F

Y

H

S

D

P

P

H

R

Y

Y

L

L

R

H

R

D

L

L

R

R

E

D

L

I

C

C

T

R

E

R

H

Y

G

E

V

V

L

L

I

I

F

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

M

A

E

D

Y

H

A

A

S

G

V

V

T

S

P

P

D

D

I

I

V

M

C

C

L

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

M

L

T

S

L

L

A

A

T

T

V

L

T

C

T

T

G

A

H

D

V

V

A

A

D

H

T

T

I

I

S

S

G

A

G

G

N

A

P

A

G

G

L

A

F

L

M

M

H

H

G
|
G

P
|
P

T
|
T

F

F

M

M

A

A

N

N

P

P

L

L

A

A

C

C

A

A

V

V

A

S

V

V

A

A

S

S

L

V

K

E

L

L

S

G

G

Q

D

D

W

W

Q

R

S

T

T

R

V

I

W

T

R

E

I

L

E

A

R

A

Q

G

L

L

A

T

E

A

E

G

L

L

A

D

P

T

C

A

T

R

G

A

M

L

T

P

G

A

V

V

R

T

D

D

V

V

R

R

V

V

L

C

G

G

A

A

I

I

G

G

V

V

V

I

E

E

L

C

D

D

R

R

P

P

V

V

D

D

M

L

A

A

K

V

I

A

Q

T

Q

P

A

A

F

A

V

L

E

D

R

R

G

G

I

V

W

W

V

L

R
|
R

P

P

F

F

G

R

R

N

L

L

V

V

Y
|
Y

L

A

M

M

P

P

F

Y

I

I

I

C

R

T

D

P

N

A

E

E

L

I

T

T

R

Q

L

I

T

T

S

S

V

A

I

M

C

V

E

E

V

V

active site: Y18 (= Y16), Y149 (= Y144), E212 (= E211), D246 (= D245), A249 (= A248), K275 (= K274), Y399 (= Y398)
binding 7-keto-8-aminopelargonic acid: W56 (= W51), Y149 (= Y144), G308 (= G307), T310 (= T309), R392 (= R391)
binding pyridoxal-5'-phosphate: G116 (= G111), S117 (= S112), Y149 (= Y144), H150 (= H145), G151 (= G146), E212 (= E211), D246 (= D245), I248 (= I247), K275 (= K274), P309 (= P308), T310 (= T309)

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)
54% identity, 97% coverage: 8:420/426 of query aligns to 17:429/437 of P9WQ81

query
sites
P9WQ81

D

D

R

G

C

A

H

H

L

L

W

W

H

H

P

P

Y
|
Y

T

S

S

S

M

I

A

G

-

R

D

E

P

A

L

V

P

S

V

P

W

V

P

V

V

A

K

V

R

A

A

A

S

H

G

G

V

A

M

W

I

L

E

T

L

L

-

I

E

R

D

D

G

G

R

Q

-

P

-

I

K

E

L

V

I

L

D

D

G

A

M

M

S

S

W
|
W

W

W

A

T

A

A

I

I

H

H

G

G

Y

H

N

G

H

H

P

P

V

A

L

L

N

D

R

Q

A

A

V

L

T

T

E

T

Q

Q

L

L

G

R

R

V

M

M

S

N

H

H

V

V

M

M

F

F

G

G

L

L

T

T

H

H

E

E

P

P

A

A

I

A

E

R

L

L

G

A

K

K

I

L

L

L

T

V

S

D

L

I

L

T

P

P

D

A

P

G

L

L

D

D

R

T

I

V

F

F

C

S

D

D

S

S

G

G

S

S

V

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

L

R

A

G

A

R

G

G

K

L

P

P

G

G

K

K

K

R

R

R

L

L

L

M

T

T

V

W

R

R

S

G

G

G

Y
|
Y

H

H

G

G

D

D

T

T

F

F

M

L

A

A

M

M

S

S

V

I

C

C

D

D

P

P

V

H

T

G

G

G

M

M

H

H

S

S

L

L

F

W

S

T

G

D

A

V

V

L

P

A

E

A

Q

Q

L

V

F

F

V

A

E

P

A

Q

P

V

A

P

C

R

G

D

F

Y

N

D

E

P

P

A

W

Y

R

S

E

A

E

-

A

-

I

-

D

-

K

A

M

F

R

E

Q

A

A

Q

L

L

E

A

D

Q

H

H

A

A

N

G

T

E

I

L

A

A

V

V

I

V

E

E

P

P

I

V

V

V

Q

Q

G

G

A

A

G

G

M

M

R

R

F

F

Y

H

S

D

P

P

H

R

Y

Y

L

L

R

H

R

D

L

L

R

R

E

D

L

I

C

C

T

R

E

R

H

Y

G

E

V

V

L

L

I

I

F

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

M

A

E

D

Y

H

A

A

S

G

V

V

T

S

P

P

D

D

I

I

V

M

C

C

L

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

M

L

T

S

L

L

A

A

T

T

V

L

T

C

T

T

G

A

H

D

V

V

A

A

D

H

T

T

I

I

S

S

G

A

G

G

N

A

P

A

G

G

L

A

F

L

M

M

H

H

G
|
G

P

P

T

T

F

F

M

M

A

A

N

N

P

P

L

L

A

A

C

C

A

A

V

V

A

S

V

V

A

A

S

S

L

V

K

E

L

L

S

G

G

Q

D

D

W

W

Q

R

S

T

T

R

V

I

W

T

R

E

I

L

E

A

R

A

Q

G

L

L

A

T

E

A

E

G

L

L

A

D

P

T

C

A

T

R

G

A

M

L

T

P

G

A

V

V

R

T

D

D

V

V

R

R

V

V

L

C

G

G

A

A

I

I

G

G

V

V

V

I

E

E

L

C

D

D

R

R

P

P

V

V

D

D

M

L

A

A

K

V

I

A

Q

T

Q

P

A

A

F

A

V

L

E

D

R

R

G

G

I

V

W

W

V

L

R

R

P

P

F

F

G

R

R

N

L

L

V

V

Y

Y

L

A

M

M

P

P

F

Y

I

I

I

C

R

T

D

P

N

A

E

E

L

I

T

T

R

Q

L

I

T

T

S

S

V

A

I

M

C

V

E

E

V

V

Y25 (= Y16) 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 (= W51) binding S-adenosyl-L-methionine
Y157 (= Y144) binding S-adenosyl-L-methionine
K283 (= K274) modified: N6-(pyridoxal phosphate)lysine
G316 (= G307) binding S-adenosyl-L-methionine

5kgtA Crystal structure of 7,8-diaminopelargonic acid synthase (bioa) from mycobacterium tuberculosis, complexed with an inhibitor optimized from hts lead: 1-[4-[4-(3-chlorophenyl)carbonylpiperidin-1- yl]phenyl]ethanone (see paper)
54% identity, 97% coverage: 8:420/426 of query aligns to 10:422/429 of 5kgtA

query
sites
5kgtA

D

D

R

G

C

A

H

H

L

L

W

W

H

H

P

P

Y
|
Y

T

S

S

S

M

I

A

G

-

R

D

E

P

A

L

V

P

S

V

P

W

V

P

V

V

A

K

V

R

A

A

A

S

H

G

G

V

A

M

W

I

L

E

T

L

L

-

I

E

R

D

D

G

G

R

Q

-

P

-

I

K

E

L

V

I

L

D

D

G

A

M

M

S

S

W

W

A

T

A

A

I

I

H

H

G

G

Y

H

N

G

H

H

P

P

V

A

L

L

N

D

R

Q

A

A

V

L

T

T

E

T

Q

Q

L

L

G

R

R

V

M

M

S

N

H

H

V

V

M
|
M

F

F

G
|
G

G

G

L

L

T

T

H

H

E

E

P

P

A

A

I

A

E

R

L

L

G

A

K

K

I

L

L

L

T

V

S

D

L

I

L

T

P

P

D

A

P

G

L

L

D

D

R

T

I

V

F

F

C

S

D

D

S
|
S

G
|
G

S
|
S

V

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

L

R

A

G

A

R

G

G

K

L

P

P

G

G

K

K

K

R

R

R

L

L

L

M

T

T

V

W

R

R

S

G

G

G

Y
|
Y

H
|
H

G
|
G

D

D

T

T

F

F

M

L

A

A

M

M

S

S

V

I

C

C

D

D

P

P

V

H

T

G

G

G

M

M

H

H

S

S

L

L

F

W

S

T

G

D

A

V

V

L

P

A

E

A

Q

Q

L

V

F

F

V

A

E

P

A

Q

P

V

A

P

C

R

G

D

F

Y

N

D

E

P

P

A

W

Y

R

S

E

A

E

-

A

-

I

-

D

-

K

A

M

F

R

E

Q

A

A

Q

L

L

E

A

D

Q

H

H

A

A

N

G

T

E

I

L

A

A

V

V

I

V

E
|
E

P

P

I

V

V

V

Q

Q

G

G

A

A

G

G

M

M

R

R

F

F

Y

H

S

D

P

P

H

R

Y

Y

L

L

R

H

R

D

L

L

R

R

E

D

L

I

C

C

T

R

E

R

H

Y

G

E

V

V

L

L

I

I

F

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

M

A

E

D

Y

H

A

A

S

G

V

V

T

S

P

P

D

D

I

I

V

M

C

C

L

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

M

L

T

S

L

L

A

A

T

T

V

L

T

C

T

T

G

A

H

D

V

V

A

A

D

H

T

T

I

I

S

S

G

A

G

G

N

A

P

A

G

G

L

A

F

L

M

M

H

H

G
|
G

P

P

T
|
T

F

F

M

M

A

A

N

N

P

P

L

L

A

A

C

C

A

A

V

V

A

S

V

V

A

A

S

S

L

V

K

E

L

L

S

G

G

Q

D

D

W

W

Q

R

S

T

T

R

V

I

W

T

R

E

I

L

E

A

R

A

Q

G

L

L

A

T

E

A

E

G

L

L

A

D

P

T

C

A

T

R

G

A

M

L

T

P

G

A

V

V

R

T

D

D

V

V

R

R

V

V

L

C

G

G

A

A

I

I

G

G

V

V

V

I

E

E

L

C

D

D

R

R

P

P

V

V

D

D

M

L

A

A

K

V

I

A

Q

T

Q

P

A

A

F

A

V

L

E

D

R

R

G

G

I

V

W

W

V

L

R

R

P

P

F

F

G

R

R

N

L

L

V

V

Y
|
Y

L

A

M

M

P

P

F

Y

I

I

I

C

R

T

D

P

N

A

E

E

L

I

T

T

R

Q

L

I

T

T

S

S

V

A

I

M

C

V

E

E

V

V

active site: Y18 (= Y16), Y150 (= Y144), E213 (= E211), D247 (= D245), A250 (= A248), K276 (= K274), Y400 (= Y398)
binding 1-[4-[4-(3-chlorophenyl)carbonylpiperidin-1-yl]phenyl]ethanone: M84 (= M78), G86 (= G80), G309 (= G307), T311 (= T309)
binding pyridoxal-5'-phosphate: S116 (= S110), G117 (= G111), S118 (= S112), Y150 (= Y144), H151 (= H145), G152 (= G146), E213 (= E211), D247 (= D245), I249 (= I247), K276 (= K274)

5kgsA Crystal structure of 7,8-diaminopelargonic acid synthase (bioa) from mycobacterium tuberculosis, complexed with an inhibitor optimized from hts lead: 5-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-2, 3-dihydroinden-1-one (see paper)
54% identity, 97% coverage: 8:420/426 of query aligns to 10:422/429 of 5kgsA

query
sites
5kgsA

D

D

R

G

C

A

H

H

L

L

W

W

H

H

P
|
P

Y
|
Y

T

S

S

S

M

I

A

G

-

R

D

E

P

A

L

V

P

S

V

P

W

V

P

V

V

A

K

V

R

A

A

A

S

H

G

G

V

A

M

W

I

L

E

T

L

L

-

I

E

R

D

D

G

G

R

Q

-

P

-

I

K

E

L

V

I

L

D

D

G

A

M

M

S

S

W
|
W

W

W

A

T

A

A

I

I

H

H

G

G

Y

H

N

G

H

H

P

P

V

A

L

L

N

D

R

Q

A

A

V

L

T

T

E

T

Q

Q

L

L

G

R

R

V

M

M

S

N

H

H

V

V

M
|
M

F

F

G
|
G

G

G

L

L

T

T

H

H

E

E

P

P

A

A

I

A

E

R

L

L

G

A

K

K

I

L

L

L

T

V

S

D

L

I

L

T

P

P

D

A

P

G

L

L

D

D

R

T

I

V

F

F

C

S

D

D

S

S

G
|
G

S
|
S

V

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

L

R

A

G

A

R

G

G

K

L

P

P

G

G

K

K

K

R

R

R

L

L

L

M

T

T

V

W

R

R

S

G

G

G

Y
|
Y

H
|
H

G
|
G

D

D

T

T

F

F

M

L

A

A

M

M

S

S

V

I

C

C

D
|
D

P

P

V

H

T
x
G

G
|
G

M

M

H

H

S

S

L

L

F

W

S

T

G

D

A

V

V

L

P

A

E

A

Q

Q

L

V

F

F

V

A

E

P

A

Q

P

V

A

P

C

R

G

D

F

Y

N

D

E

P

P

A

W

Y

R

S

E

A

E

-

A

-

I

-

D

-

K

A

M

F

R

E

Q

A

A

Q

L

L

E

A

D

Q

H

H

A

A

N

G

T

E

I

L

A

A

V

V

I

V

E
|
E

P

P

I

V

V

V

Q

Q

G

G

A

A

G

G

M

M

R

R

F

F

Y

H

S

D

P

P

H

R

Y

Y

L

L

R

H

R

D

L

L

R

R

E

D

L

I

C

C

T

R

E

R

H

Y

G

E

V

V

L

L

I

I

F

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

M

A

E

D

Y

H

A

A

S

G

V

V

T

S

P

P

D

D

I

I

V

M

C

C

L

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

M

L

T

S

L

L

A

A

T

T

V

L

T

C

T

T

G

A

H

D

V

V

A

A

D

H

T

T

I

I

S

S

G

A

G

G

N

A

P

A

G

G

L

A

F

L

M

M

H

H

G

G

P
|
P

T
|
T

F

F

M

M

A

A

N

N

P

P

L

L

A

A

C

C

A

A

V

V

A

S

V

V

A

A

S

S

L

V

K

E

L

L

S

G

G

Q

D

D

W

W

Q

R

S

T

T

R

V

I

W

T

R

E

I

L

E

A

R

A

Q

G

L

L

A

T

E

A

E

G

L

L

A

D

P

T

C

A

T

R

G

A

M

L

T

P

G

A

V

V

R

T

D

D

V

V

R

R

V

V

L

C

G

G

A

A

I

I

G

G

V

V

V

I

E

E

L

C

D

D

R

R

P

P

V

V

D

D

M

L

A

A

K

V

I

A

Q

T

Q

P

A

A

F

A

V

L

E

D

R

R

G

G

I

V

W

W

V

L

R

R

P

P

F
|
F

G

R

R

N

L

L

V

V

Y
|
Y

L

A

M

M

P

P

F

Y

I

I

I

C

R

T

D

P

N

A

E

E

L

I

T

T

R

Q

L

I

T

T

S

S

V

A

I

M

C

V

E

E

V

V

active site: Y18 (= Y16), Y150 (= Y144), E213 (= E211), D247 (= D245), A250 (= A248), K276 (= K274), Y400 (= Y398)
binding 5-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one: P17 (= P15), Y18 (= Y16), W57 (= W51), M84 (= M78), G86 (= G80), Y150 (= Y144), D162 (= D156), G165 (≠ T159), G166 (= G160), P310 (= P308), T311 (= T309), F395 (= F393)
binding pyridoxal-5'-phosphate: G117 (= G111), S118 (= S112), Y150 (= Y144), H151 (= H145), G152 (= G146), E213 (= E211), D247 (= D245), I249 (= I247), K276 (= K274)

4xjpA Crystal structure of 7,8-diaminopelargonic acid synthase (bioa) from mycobacterium tuberculosis, complexed with an inhibitor optimized from hts lead (see paper)
54% identity, 97% coverage: 8:420/426 of query aligns to 10:422/429 of 4xjpA

query
sites
4xjpA

D

D

R

G

C

A

H

H

L

L

W

W

H

H

P
|
P

Y
|
Y

T

S

S

S

M

I

A

G

-

R

D

E

P

A

L

V

P

S

V

P

W

V

P

V

V

A

K

V

R

A

A

A

S

H

G

G

V

A

M

W

I

L

E

T

L

L

-

I

E

R

D

D

G

G

R

Q

-

P

-

I

K

E

L

V

I

L

D

D

G

A

M

M

S

S

W
|
W

W

W

A

T

A

A

I

I

H

H

G

G

Y

H

N

G

H

H

P

P

V

A

L

L

N

D

R

Q

A

A

V

L

T

T

E

T

Q

Q

L

L

G

R

R

V

M

M

S

N

H

H

V

V

M
|
M

F

F

G
|
G

G

G

L

L

T

T

H

H

E

E

P

P

A

A

I

A

E

R

L

L

G

A

K

K

I

L

L

L

T

V

S

D

L

I

L

T

P

P

D

A

P

G

L

L

D

D

R

T

I

V

F

F

C

S

D

D

S

S

G
|
G

S
|
S

V

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

L

R

A

G

A

R

G

G

K

L

P

P

G

G

K

K

K

R

R

R

L

L

L

M

T

T

V

W

R

R

S

G

G

G

Y
|
Y

H
|
H

G
|
G

D

D

T

T

F

F

M

L

A

A

M

M

S

S

V

I

C

C

D

D

P

P

V

H

T
x
G

G
|
G

M

M

H

H

S

S

L

L

F

W

S

T

G

D

A

V

V

L

P

A

E

A

Q

Q

L

V

F

F

V

A

E

P

A

Q

P

V

A

P

C

R

G

D

F

Y

N

D

E

P

P

A

W

Y

R

S

E

A

E

-

A

-

I

-

D

-

K

A

M

F

R

E

Q

A

A

Q

L

L

E

A

D

Q

H

H

A

A

N

G

T

E

I

L

A

A

V

V

I

V

E
|
E

P

P

I

V

V

V

Q

Q

G

G

A
|
A

G
|
G

G

G

M

M

R

R

F

F

Y

H

S

D

P

P

H

R

Y

Y

L

L

R

H

R

D

L

L

R

R

E

D

L

I

C

C

T

R

E

R

H

Y

G

E

V

V

L

L

I

I

F

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

M

A

E

D

Y

H

A

A

S

G

V

V

T

S

P

P

D

D

I

I

V

M

C

C

L

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

M

L

T

S

L

L

A

A

T

T

V

L

T

C

T

T

G

A

H

D

V

V

A

A

D

H

T

T

I

I

S

S

G

A

G

G

N

A

P

A

G

G

L

A

F

L

M

M

H

H

G
|
G

P
|
P

T
|
T

F

F

M

M

A

A

N

N

P

P

L

L

A

A

C

C

A

A

V

V

A

S

V

V

A

A

S

S

L

V

K

E

L

L

S

G

G

Q

D

D

W

W

Q

R

S

T

T

R

V

I

W

T

R

E

I

L

E

A

R

A

Q

G

L

L

A

T

E

A

E

G

L

L

A

D

P

T

C

A

T

R

G

A

M

L

T

P

G

A

V

V

R

T

D

D

V

V

R

R

V

V

L

C

G

G

A

A

I

I

G

G

V

V

V

I

E

E

L

C

D

D

R

R

P

P

V

V

D

D

M

L

A

A

K

V

I

A

Q

T

Q

P

A

A

F

A

V

L

E

D

R

R

G

G

I

V

W

W

V

L

R

R

P

P

F
|
F

G

R

R

N

L

L

V

V

Y
|
Y

L

A

M

M

P

P

F

Y

I

I

I

C

R

T

D

P

N

A

E

E

L

I

T

T

R

Q

L

I

T

T

S

S

V

A

I

M

C

V

E

E

V

V

active site: Y18 (= Y16), Y150 (= Y144), E213 (= E211), D247 (= D245), A250 (= A248), K276 (= K274), Y400 (= Y398)
binding 1-{4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]phenyl}ethanone: P17 (= P15), Y18 (= Y16), W57 (= W51), M84 (= M78), G86 (= G80), Y150 (= Y144), G165 (≠ T159), G166 (= G160), A219 (= A217), G220 (= G218), G309 (= G307), F395 (= F393)
binding pyridoxal-5'-phosphate: G117 (= G111), S118 (= S112), Y150 (= Y144), H151 (= H145), G152 (= G146), E213 (= E211), D247 (= D245), I249 (= I247), K276 (= K274), P310 (= P308), T311 (= T309)

4xjmA Crystal structure of 7,8-diaminopelargonic acid synthase (bioa) from mycobacterium tuberculosis, complexed with a hts lead compound
54% identity, 97% coverage: 8:420/426 of query aligns to 10:422/429 of 4xjmA

query
sites
4xjmA

D

D

R

G

C

A

H

H

L

L

W

W

H

H

P
|
P

Y
|
Y

T

S

S

S

M

I

A

G

-

R

D

E

P

A

L

V

P

S

V

P

W

V

P

V

V

A

K

V

R

A

A

A

S

H

G

G

V

A

M

W

I

L

E

T

L

L

-

I

E

R

D

D

G

G

R

Q

-

P

-

I

K

E

L

V

I

L

D

D

G

A

M

M

S

S

W
|
W

W

W

A

T

A

A

I

I

H

H

G

G

Y

H

N

G

H

H

P

P

V

A

L

L

N

D

R

Q

A

A

V

L

T

T

E

T

Q

Q

L

L

G

R

R

V

M

M

S

N

H

H

V

V

M
|
M

F

F

G
|
G

G

G

L

L

T

T

H

H

E

E

P

P

A

A

I

A

E

R

L

L

G

A

K

K

I

L

L

L

T

V

S

D

L

I

L

T

P

P

D

A

P

G

L

L

D

D

R

T

I

V

F

F

C

S

D

D

S

S

G
|
G

S
|
S

V

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

L

R

A

G

A

R

G

G

K

L

P

P

G

G

K

K

K

R

R

R

L

L

L

M

T

T

V

W

R

R

S

G

G

G

Y
|
Y

H
|
H

G
|
G

D

D

T

T

F

F

M

L

A

A

M
|
M

S

S

V

I

C

C

D

D

P

P

V

H

T
x
G

G
|
G

M
|
M

H

H

S

S

L

L

F
x
W

S

T

G

D

A

V

V

L

P

A

E

A

Q

Q

L

V

F

F

V

A

E

P

A

Q

P

V

A

P

C

R

G

D

F

Y

N

D

E

P

P

A

W

Y

R

S

E

A

E

-

A

-

I

-

D

-

K

A

M

F

R

E

Q

A

A

Q

L

L

E

A

D

Q

H

H

A

A

N

G

T

E

I

L

A

A

V

V

I

V

E
|
E

P

P

I

V

V

V

Q

Q

G

G

A

A

G

G

M

M

R

R

F

F

Y

H

S

D

P

P

H

R

Y

Y

L

L

R

H

R

D

L

L

R

R

E

D

L

I

C

C

T

R

E

R

H

Y

G

E

V

V

L

L

I

I

F

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

M

A

E

D

Y

H

A

A

S

G

V

V

T

S

P

P

D

D

I

I

V

M

C

C

L

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

M

L

T

S

L

L

A

A

T

T

V

L

T

C

T

T

G

A

H

D

V

V

A

A

D

H

T

T

I

I

S

S

G

A

G

G

N

A

P

A

G

G

L

A

F

L

M
|
M

H

H

G
|
G

P
|
P

T
|
T

F

F

M

M

A

A

N

N

P

P

L

L

A

A

C

C

A

A

V

V

A

S

V

V

A

A

S

S

L

V

K

E

L

L

S

G

G

Q

D

D

W

W

Q

R

S

T

T

R

V

I

W

T

R

E

I

L

E

A

R

A

Q

G

L

L

A

T

E

A

E

G

L

L

A

D

P

T

C

A

T

R

G

A

M

L

T

P

G

A

V

V

R

T

D

D

V

V

R

R

V

V

L

C

G

G

A

A

I

I

G

G

V

V

V

I

E

E

L

C

D

D

R

R

P

P

V

V

D

D

M

L

A

A

K

V

I

A

Q

T

Q

P

A

A

F

A

V

L

E

D

R

R

G

G

I

V

W

W

V

L

R

R

P

P

F

F

G

R

R

N

L

L

V

V

Y
|
Y

L

A

M

M

P

P

F

Y

I

I

I

C

R

T

D

P

N

A

E

E

L

I

T

T

R

Q

L

I

T

T

S

S

V

A

I

M

C

V

E

E

V

V

active site: Y18 (= Y16), Y150 (= Y144), E213 (= E211), D247 (= D245), A250 (= A248), K276 (= K274), Y400 (= Y398)
binding 3-{1-[(5-acetylthiophen-2-yl)carbonyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide: P17 (= P15), Y18 (= Y16), W57 (= W51), M84 (= M78), G86 (= G80), Y150 (= Y144), M158 (= M152), G165 (≠ T159), G166 (= G160), M167 (= M161), W171 (≠ F165), M307 (= M305), G309 (= G307), T311 (= T309)
binding pyridoxal-5'-phosphate: G117 (= G111), S118 (= S112), Y150 (= Y144), H151 (= H145), G152 (= G146), E213 (= E211), D247 (= D245), I249 (= I247), K276 (= K274), P310 (= P308), T311 (= T309)

4xjlA Crystal structure of 7,8-diaminopelargonic acid synthase (bioa) from mycobacterium tuberculosis, complexed with a hts lead compound
54% identity, 97% coverage: 8:420/426 of query aligns to 10:422/429 of 4xjlA

query
sites
4xjlA

D

D

R

G

C

A

H

H

L

L

W

W

H

H

P
|
P

Y
|
Y

T

S

S

S

M

I

A

G

-

R

D

E

P

A

L

V

P

S

V

P

W

V

P

V

V

A

K

V

R

A

A

A

S

H

G

G

V

A

M

W

I

L

E

T

L

L

-

I

E

R

D

D

G

G

R

Q

-

P

-

I

K

E

L

V

I

L

D

D

G

A

M

M

S

S

W
|
W

W

W

A

T

A

A

I

I

H

H

G

G

Y

H

N

G

H

H

P

P

V

A

L

L

N

D

R

Q

A

A

V

L

T

T

E

T

Q

Q

L

L

G

R

R

V

M

M

S

N

H

H

V

V

M
|
M

F

F

G
|
G

G

G

L

L

T

T

H

H

E

E

P

P

A

A

I

A

E

R

L

L

G

A

K

K

I

L

L

L

T

V

S

D

L

I

L

T

P

P

D

A

P

G

L

L

D

D

R

T

I

V

F

F

C

S

D

D

S

S

G
|
G

S
|
S

V

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

L

R

A

G

A

R

G

G

K

L

P

P

G

G

K

K

K

R

R

R

L

L

L

M

T

T

V

W

R

R

S

G

G

G

Y
|
Y

H
|
H

G
|
G

D

D

T

T

F

F

M

L

A

A

M

M

S

S

V

I

C
|
C

D

D

P

P

V

H

T
x
G

G
|
G

M

M

H

H

S

S

L

L

F

W

S

T

G

D

A

V

V

L

P

A

E

A

Q

Q

L

V

F

F

V

A

E

P

A

Q

P

V

A

P

C

R

G

D

F

Y

N

D

E

P

P

A

W

Y

R

S

E

A

E

-

A

-

I

-

D

-

K

A

M

F

R

E

Q

A

A

Q

L

L

E

A

D

Q

H

H

A

A

N

G

T

E

I

L

A

A

V

V

I

V

E
|
E

P

P

I

V

V

V

Q

Q

G

G

A
|
A

G

G

M

M

R

R

F

F

Y

H

S

D

P

P

H

R

Y

Y

L

L

R

H

R

D

L

L

R

R

E

D

L

I

C

C

T

R

E

R

H

Y

G

E

V

V

L

L

I

I

F

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

M

A

E

D

Y

H

A

A

S

G

V

V

T

S

P

P

D

D

I

I

V

M

C

C

L

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

M

L

T

S

L

L

A

A

T

T

V

L

T

C

T

T

G

A

H

D

V

V

A

A

D

H

T

T

I

I

S

S

G

A

G

G

N

A

P

A

G

G

L

A

F

L

M

M

H

H

G

G

P
|
P

T
|
T

F

F

M

M

A

A

N

N

P

P

L

L

A

A

C

C

A

A

V

V

A

S

V

V

A

A

S

S

L

V

K

E

L

L

S

G

G

Q

D

D

W

W

Q

R

S

T

T

R

V

I

W

T

R

E

I

L

E

A

R

A

Q

G

L

L

A

T

E

A

E

G

L

L

A

D

P

T

C

A

T

R

G

A

M

L

T

P

G

A

V

V

R

T

D

D

V

V

R

R

V

V

L

C

G

G

A

A

I

I

G

G

V

V

V

I

E

E

L

C

D

D

R

R

P

P

V

V

D

D

M

L

A

A

K

V

I

A

Q

T

Q

P

A

A

F

A

V

L

E

D

R

R

G

G

I

V

W

W

V

L

R

R

P

P

F

F

G

R

R

N

L

L

V

V

Y
|
Y

L

A

M

M

P

P

F

Y

I

I

I

C

R

T

D

P

N

A

E

E

L

I

T

T

R

Q

L

I

T

T

S

S

V

A

I

M

C

V

E

E

V

V

active site: Y18 (= Y16), Y150 (= Y144), E213 (= E211), D247 (= D245), A250 (= A248), K276 (= K274), Y400 (= Y398)
binding N-(1,2,3-benzothiadiazol-5-yl)-4-phenylpiperazine-1-carboxamide: P17 (= P15), Y18 (= Y16), W57 (= W51), M84 (= M78), G86 (= G80), Y150 (= Y144), C161 (= C155), G165 (≠ T159), G166 (= G160), A219 (= A217)
binding pyridoxal-5'-phosphate: G117 (= G111), S118 (= S112), Y150 (= Y144), H151 (= H145), G152 (= G146), E213 (= E211), D247 (= D245), I249 (= I247), K276 (= K274), P310 (= P308), T311 (= T309)

4wygA Crystal structure of 7,8-diaminopelargonic acid synthase (bioa) from mycobacterium tuberculosis complexed with a fragment hit (see paper)
54% identity, 97% coverage: 8:420/426 of query aligns to 10:422/429 of 4wygA

query
sites
4wygA

D

D

R

G

C

A

H

H

L

L

W

W

H

H

P

P

Y
|
Y

T

S

S

S

M

I

A

G

-

R

D

E

P

A

L

V

P

S

V

P

W

V

P

V

V

A

K

V

R

A

A

A

S

H

G

G

V

A

M

W

I

L

E

T

L

L

-

I

E

R

D

D

G

G

R

Q

-

P

-

I

K

E

L

V

I

L

D

D

G

A

M

M

S

S

W
|
W

A

T

A

A

I

I

H

H

G

G

Y

H

N

G

H

H

P

P

V

A

L

L

N

D

R

Q

A

A

V

L

T

T

E

T

Q

Q

L

L

G

R

R

V

M

M

S

N

H

H

V

V

M

M

F

F

G

G

L

L

T

T

H

H

E

E

P

P

A

A

I

A

E

R

L

L

G

A

K

K

I

L

L

L

T

V

S

D

L

I

L

T

P

P

D

A

P

G

L

L

D

D

R

T

I

V

F

F

C

S

D

D

S

S

G
|
G

S
|
S

V

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

L

R

A

G

A

R

G

G

K

L

P

P

G

G

K

K

K

R

R

R

L

L

L

M

T

T

V

W

R

R

S

G

G

G

Y
|
Y

H
|
H

G

G

D

D

T

T

F

F

M

L

A

A

M

M

S

S

V

I

C

C

D

D

P

P

V

H

T

G

G

G

M

M

H

H

S

S

L

L

F

W

S

T

G

D

A

V

V

L

P

A

E

A

Q

Q

L

V

F

F

V

A

E

P

A

Q

P

V

A

P

C

R

G

D

F

Y

N

D

E

P

P

A

W

Y

R

S

E

A

E

-

A

-

I

-

D

-

K

A

M

F

R

E

Q

A

A

Q

L

L

E

A

D

Q

H

H

A

A

N

G

T

E

I

L

A

A

V

V

I

V

E
|
E

P

P

I

V

V

V

Q

Q

G

G

A
|
A

G

G

M

M

R

R

F

F

Y

H

S

D

P

P

H

R

Y

Y

L

L

R

H

R

D

L

L

R

R

E

D

L

I

C

C

T

R

E

R

H

Y

G

E

V

V

L

L

I

I

F

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

M

A

E

D

Y

H

A

A

S

G

V

V

T

S

P

P

D

D

I

I

V

M

C

C

L

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

M

L

T

S

L

L

A

A

T

T

V

L

T

C

T

T

G

A

H

D

V

V

A

A

D

H

T

T

I

I

S

S

G

A

G

G

N

A

P

A

G

G

L

A

F

L

M

M

H

H

G

G

P
|
P

T
|
T

F

F

M

M

A

A

N

N

P

P

L

L

A

A

C

C

A

A

V

V

A

S

V

V

A

A

S

S

L

V

K

E

L

L

S

G

G

Q

D

D

W

W

Q

R

S

T

T

R

V

I

W

T

R

E

I

L

E

A

R

A

Q

G

L

L

A

T

E

A

E

G

L

L

A

D

P

T

C

A

T

R

G

A

M

L

T

P

G

A

V

V

R

T

D

D

V

V

R

R

V

V

L

C

G

G

A

A

I

I

G

G

V

V

V

I

E

E

L

C

D

D

R

R

P

P

V

V

D

D

M

L

A

A

K

V

I

A

Q

T

Q

P

A

A

F

A

V

L

E

D

R

R

G

G

I

V

W

W

V

L

R

R

P

P

F
|
F

G

R

R

N

L

L

V

V

Y
|
Y

L

A

M

M

P

P

F

Y

I

I

I

C

R

T

D

P

N

A

E

E

L

I

T

T

R

Q

L

I

T

T

S

S

V

A

I

M

C

V

E

E

V

V

active site: Y18 (= Y16), Y150 (= Y144), E213 (= E211), D247 (= D245), A250 (= A248), K276 (= K274), Y400 (= Y398)
binding 1-{4-[(4-chloro-1H-pyrazol-1-yl)methyl]phenyl}methanamine: Y18 (= Y16), W57 (= W51), W58 (= W52), Y150 (= Y144), A219 (= A217), F395 (= F393)
binding pyridoxal-5'-phosphate: G117 (= G111), S118 (= S112), Y150 (= Y144), H151 (= H145), E213 (= E211), D247 (= D245), I249 (= I247), K276 (= K274), P310 (= P308), T311 (= T309)

4wyeA Crystal structure of 7,8-diaminopelargonic acid synthase (bioa) from mycobacterium tuberculosis complexed with a dsf fragment hit (see paper)
54% identity, 97% coverage: 8:420/426 of query aligns to 10:422/429 of 4wyeA

query
sites
4wyeA

D

D

R

G

C

A

H

H

L

L

W

W

H

H

P

P

Y
|
Y

T

S

S

S

M

I

A

G

-

R

D

E

P

A

L

V

P

S

V

P

W

V

P

V

V

A

K

V

R

A

A

A

S

H

G

G

V

A

M

W

I

L

E

T

L

L

-

I

E

R

D

D

G

G

R

Q

-

P

-

I

K

E

L

V

I

L

D

D

G

A

M

M

S

S

W
|
W

A

T

A

A

I

I

H

H

G

G

Y

H

N

G

H

H

P

P

V

A

L

L

N

D

R

Q

A

A

V

L

T

T

E

T

Q

Q

L

L

G

R

R

V

M

M

S

N

H

H

V

V

M

M

F

F

G

G

L

L

T

T

H

H

E

E

P

P

A

A

I

A

E

R

L

L

G

A

K

K

I

L

L

L

T

V

S

D

L

I

L

T

P

P

D

A

P

G

L

L

D

D

R

T

I

V

F

F

C

S

D

D

S

S

G
|
G

S
|
S

V

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

L

R

A

G

A

R

G

G

K

L

P

P

G

G

K

K

K

R

R

R

L

L

L

M

T

T

V

W

R

R

S

G

G

G

Y
|
Y

H
|
H

G
|
G

D

D

T

T

F

F

M

L

A

A

M

M

S

S

V

I

C

C

D

D

P

P

V

H

T

G

G

G

M

M

H

H

S

S

L

L

F

W

S

T

G

D

A

V

V

L

P

A

E

A

Q

Q

L

V

F

F

V

A

E

P

A

Q

P

V

A

P

C

R

G

D

F

Y

N

D

E

P

P

A

W

Y

R

S

E

A

E

-

A

-

I

-

D

-

K

A

M

F

R

E

Q

A

A

Q

L

L

E

A

D

Q

H

H

A

A

N

G

T

E

I

L

A

A

V

V

I

V

E
|
E

P

P

I

V

V

V

Q

Q

G

G

A
|
A

G

G

M

M

R

R

F

F

Y

H

S

D

P

P

H

R

Y

Y

L

L

R

H

R

D

L

L

R

R

E

D

L

I

C

C

T

R

E

R

H

Y

G

E

V

V

L

L

I

I

F

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

M

A

E

D

Y

H

A

A

S

G

V

V

T

S

P

P

D

D

I

I

V

M

C

C

L

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

M

L

T

S

L

L

A

A

T

T

V

L

T

C

T

T

G

A

H

D

V

V

A

A

D

H

T

T

I

I

S

S

G

A

G

G

N

A

P

A

G

G

L

A

F

L

M

M

H

H

G

G

P
|
P

T
|
T

F

F

M

M

A

A

N

N

P

P

L

L

A

A

C

C

A

A

V

V

A

S

V

V

A

A

S

S

L

V

K

E

L

L

S

G

G

Q

D

D

W

W

Q

R

S

T

T

R

V

I

W

T

R

E

I

L

E

A

R

A

Q

G

L

L

A

T

E

A

E

G

L

L

A

D

P

T

C

A

T

R

G

A

M

L

T

P

G

A

V

V

R

T

D

D

V

V

R

R

V

V

L

C

G

G

A

A

I

I

G

G

V

V

V

I

E

E

L

C

D

D

R

R

P

P

V

V

D

D

M

L

A

A

K

V

I

A

Q

T

Q

P

A

A

F

A

V

L

E

D

R

R

G

G

I

V

W

W

V

L

R

R

P

P

F
|
F

G

R

R

N

L

L

V

V

Y
|
Y

L

A

M

M

P

P

F

Y

I

I

I

C

R

T

D

P

N

A

E

E

L

I

T

T

R

Q

L

I

T

T

S

S

V

A

I

M

C

V

E

E

V

V

active site: Y18 (= Y16), Y150 (= Y144), E213 (= E211), D247 (= D245), A250 (= A248), K276 (= K274), Y400 (= Y398)
binding phenyl(piperidin-4-yl)methanone: Y18 (= Y16), W57 (= W51), W58 (= W52), A219 (= A217), F395 (= F393), Y400 (= Y398)
binding pyridoxal-5'-phosphate: G117 (= G111), S118 (= S112), Y150 (= Y144), H151 (= H145), G152 (= G146), E213 (= E211), D247 (= D245), I249 (= I247), K276 (= K274), P310 (= P308), T311 (= T309)

4w1xA Crystal structure of 7,8-diaminopelargonic acid synthase (bioa) from mycobacterium tuberculosis, complexed with 1-(4-(4-(3-chlorobenzoyl) piperazin-1-yl)phenyl)ethanone (see paper)
54% identity, 97% coverage: 8:420/426 of query aligns to 10:422/429 of 4w1xA

query
sites
4w1xA

D

D

R

G

C

A

H

H

L

L

W

W

H

H

P
|
P

Y
|
Y

T

S

S

S

M

I

A

G

-

R

D

E

P

A

L

V

P

S

V

P

W

V

P

V

V

A

K

V

R

A

A

A

S

H

G

G

V

A

M

W

I

L

E

T

L

L

-

I

E

R

D

D

G

G

R

Q

-

P

-

I

K

E

L

V

I

L

D

D

G

A

M

M

S

S

W
|
W

W

W

A

T

A

A

I

I

H

H

G

G

Y

H

N

G

H

H

P

P

V

A

L

L

N

D

R

Q

A

A

V

L

T

T

E

T

Q

Q

L

L

G

R

R

V

M

M

S

N

H

H

V

V

M
|
M

F

F

G
|
G

G

G

L

L

T

T

H

H

E

E

P

P

A

A

I

A

E

R

L

L

G

A

K

K

I

L

L

L

T

V

S

D

L

I

L

T

P

P

D

A

P

G

L

L

D

D

R

T

I

V

F

F

C

S

D

D

S

S

G
|
G

S
|
S

V

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

L

R

A

G

A

R

G

G

K

L

P

P

G

G

K

K

K

R

R

R

L

L

L

M

T

T

V

W

R

R

S

G

G

G

Y
|
Y

H
|
H

G
|
G

D

D

T

T

F

F

M

L

A

A

M

M

S

S

V

I

C

C

D

D

P

P

V

H

T
x
G

G
|
G

M

M

H

H

S

S

L

L

F

W

S

T

G

D

A

V

V

L

P

A

E

A

Q

Q

L

V

F

F

V

A

E

P

A

Q

P

V

A

P

C

R

G

D

F

Y

N

D

E

P

P

A

W

Y

R

S

E

A

E

-

A

-

I

-

D

-

K

A

M

F

R

E

Q

A

A

Q

L

L

E

A

D

Q

H

H

A

A

N

G

T

E

I

L

A

A

V

V

I

V

E
|
E

P

P

I

V

V

V

Q

Q

G

G

A
|
A

G

G

M

M

R

R

F

F

Y

H

S

D

P

P

H

R

Y

Y

L

L

R

H

R

D

L

L

R

R

E

D

L

I

C

C

T

R

E

R

H

Y

G

E

V

V

L

L

I

I

F

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

M

A

E

D

Y

H

A

A

S

G

V

V

T

S

P

P

D

D

I

I

V

M

C

C

L

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

M

L

T

S

L

L

A

A

T

T

V

L

T

C

T

T

G

A

H

D

V

V

A

A

D

H

T

T

I

I

S

S

G

A

G

G

N

A

P

A

G

G

L

A

F

L

M

M

H

H

G
|
G

P
|
P

T
|
T

F

F

M

M

A

A

N

N

P

P

L

L

A

A

C

C

A

A

V

V

A

S

V

V

A

A

S

S

L

V

K

E

L

L

S

G

G

Q

D

D

W

W

Q

R

S

T

T

R

V

I

W

T

R

E

I

L

E

A

R

A

Q

G

L

L

A

T

E

A

E

G

L

L

A

D

P

T

C

A

T

R

G

A

M

L

T

P

G

A

V

V

R

T

D

D

V

V

R

R

V

V

L

C

G

G

A

A

I

I

G

G

V

V

V

I

E

E

L

C

D

D

R

R

P

P

V

V

D

D

M

L

A

A

K

V

I

A

Q

T

Q

P

A

A

F

A

V

L

E

D

R

R

G

G

I

V

W

W

V

L

R

R

P

P

F

F

G

R

R

N

L

L

V

V

Y
|
Y

L

A

M

M

P

P

F

Y

I

I

I

C

R

T

D

P

N

A

E

E

L

I

T

T

R

Q

L

I

T

T

S

S

V

A

I

M

C

V

E

E

V

V

active site: Y18 (= Y16), Y150 (= Y144), E213 (= E211), D247 (= D245), A250 (= A248), K276 (= K274), Y400 (= Y398)
binding 1-{4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl}ethanone: P17 (= P15), Y18 (= Y16), W57 (= W51), M84 (= M78), G86 (= G80), Y150 (= Y144), G165 (≠ T159), G166 (= G160), A219 (= A217), G309 (= G307), T311 (= T309)
binding pyridoxal-5'-phosphate: G117 (= G111), S118 (= S112), Y150 (= Y144), H151 (= H145), G152 (= G146), E213 (= E211), D247 (= D245), I249 (= I247), K276 (= K274), P310 (= P308), T311 (= T309)

4w1wA Crystal structure of 7,8-diaminopelargonic acid synthase (bioa) from mycobacterium tuberculosis, complexed with 7-(diethylamino)-3- (thiophene-2-carbonyl)-2h-chromen-2-one (see paper)
54% identity, 97% coverage: 8:420/426 of query aligns to 10:422/429 of 4w1wA

query
sites
4w1wA

D

D

R

G

C

A

H

H

L

L

W

W

H

H

P
|
P

Y
|
Y

T

S

S

S

M

I

A

G

-

R

D

E

P

A

L

V

P

S

V

P

W

V

P

V

V

A

K

V

R

A

A

A

S

H

G

G

V

A

M

W

I

L

E

T

L

L

-

I

E

R

D

D

G

G

R

Q

-

P

-

I

K

E

L

V

I

L

D

D

G

A

M

M

S

S

W
|
W

W

W

A

T

A

A

I

I

H

H

G

G

Y

H

N

G

H

H

P

P

V

A

L

L

N

D

R

Q

A

A

V

L

T

T

E

T

Q

Q

L

L

G

R

R

V

M

M

S

N

H

H

V

V

M
|
M

F

F

G
|
G

G

G

L

L

T

T

H

H

E

E

P

P

A

A

I

A

E

R

L

L

G

A

K

K

I

L

L

L

T

V

S

D

L

I

L

T

P

P

D

A

P

G

L

L

D

D

R

T

I

V

F

F

C

S

D

D

S

S

G
|
G

S
|
S

V

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

L

R

A

G

A

R

G

G

K

L

P

P

G

G

K

K

K

R

R

R

L

L

L

M

T

T

V

W

R

R

S

G

G

G

Y
|
Y

H
|
H

G
|
G

D

D

T

T

F

F

M

L

A

A

M

M

S

S

V

I

C

C

D

D

P

P

V

H

T
x
G

G

G

M

M

H

H

S

S

L

L

F

W

S

T

G

D

A

V

V

L

P

A

E

A

Q

Q

L

V

F

F

V

A

E

P

A

Q

P

V

A

P

C

R

G

D

F

Y

N

D

E

P

P

A

W

Y

R

S

E

A

E

-

A

-

I

-

D

-

K

A

M

F

R

E

Q

A

A

Q

L

L

E

A

D

Q

H

H

A

A

N

G

T

E

I

L

A

A

V

V

I

V

E
|
E

P

P

I

V

V

V

Q

Q

G

G

A

A

G

G

M

M

R

R

F

F

Y

H

S

D

P

P

H

R

Y

Y

L

L

R

H

R

D

L

L

R

R

E

D

L

I

C

C

T

R

E

R

H

Y

G

E

V

V

L

L

I

I

F

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

M

A

E

D

Y

H

A

A

S

G

V

V

T

S

P

P

D

D

I

I

V

M

C

C

L

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

M

L

T

S

L

L

A

A

T

T

V

L

T

C

T

T

G

A

H

D

V

V

A

A

D

H

T

T

I

I

S

S

G

A

G

G

N

A

P

A

G

G

L

A

F

L

M

M

H

H

G
|
G

P
|
P

T
|
T

F

F

M

M

A

A

N

N

P

P

L

L

A

A

C

C

A

A

V

V

A

S

V

V

A

A

S

S

L

V

K

E

L

L

S

G

G

Q

D

D

W

W

Q

R

S

T

T

R

V

I

W

T

R

E

I

L

E

A

R

A

Q

G

L

L

A

T

E

A

E

G

L

L

A

D

P

T

C

A

T

R

G

A

M

L

T

P

G

A

V

V

R

T

D

D

V

V

R

R

V

V

L

C

G

G

A

A

I

I

G

G

V

V

V

I

E

E

L

C

D

D

R

R

P

P

V

V

D

D

M

L

A

A

K

V

I

A

Q

T

Q

P

A

A

F

A

V

L

E

D

R

R

G

G

I

V

W

W

V

L

R
|
R

P

P

F

F

G

R

R

N

L

L

V

V

Y
|
Y

L

A

M

M

P

P

F

Y

I

I

I

C

R

T

D

P

N

A

E

E

L

I

T

T

R

Q

L

I

T

T

S

S

V

A

I

M

C

V

E

E

V

V

active site: Y18 (= Y16), Y150 (= Y144), E213 (= E211), D247 (= D245), A250 (= A248), K276 (= K274), Y400 (= Y398)
binding 7-(diethylamino)-3-(thiophen-2-ylcarbonyl)-2H-chromen-2-one: P17 (= P15), Y18 (= Y16), W57 (= W51), M84 (= M78), G86 (= G80), Y150 (= Y144), G165 (≠ T159), G309 (= G307), P310 (= P308), R393 (= R391)
binding pyridoxal-5'-phosphate: G117 (= G111), S118 (= S112), Y150 (= Y144), H151 (= H145), G152 (= G146), E213 (= E211), D247 (= D245), I249 (= I247), K276 (= K274), P310 (= P308), T311 (= T309)

Query Sequence

>WP_010931741.1 NCBI__GCF_000006985.1:WP_010931741.1
MTIDLDFDRCHLWHPYTSMADPLPVWPVKRASGVMIELEDGRKLIDGMSSWWAAIHGYNH
PVLNRAVTEQLGRMSHVMFGGLTHEPAIELGKILTSLLPDPLDRIFFCDSGSVAVEVAIK
MALQYWLAAGKPGKKRLLTVRSGYHGDTFMAMSVCDPVTGMHSLFSGAVPEQLFVEAPAC
GFNEPWREEAIDKMRQALEDHANTIAAVIIEPIVQGAGGMRFYSPHYLRRLRELCTEHGV
LLIFDEIATGFGRTGKLFAMEYASVTPDIVCLGKALTGGYMTLAATVTTGHVADTISGGN
PGLFMHGPTFMANPLACAVAVASLKLLLSGDWQSTVWRIERQLAEELAPCTGMTGVRDVR
VLGAIGVVELDRPVDMAKIQQAFVERGIWVRPFGRLVYLMPPFIIRDNELTRLTSVICEV
IGAEYR

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