SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing 350970 BT1442 adenosylmethionine-8-amino-7-oxononanoate aminotransferase (NCBI ptt file) 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)

6ed7A Crystal structure of 7,8-diaminopelargonic acid synthase bound to inhibitor mac13772
59% identity, 52% coverage: 384:803/804 of query aligns to 5:423/429 of 6ed7A

query
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6ed7A

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active site: Y17 (= Y396), Y144 (= Y524), D245 (= D625), K274 (= K654)
binding 2-[(2-nitrophenyl)sulfanyl]acetohydrazide: Y17 (= Y396), W52 (= W431), W52 (= W431), Y144 (= Y524), D147 (= D527), A217 (= A597), K274 (= K654), R391 (= R771), F393 (= F773), F393 (= F773)
binding pyridoxal-5'-phosphate: G112 (= G491), S113 (= S492), Y144 (= Y524), H145 (= H525), D245 (= D625), I247 (= I627), K274 (= K654)

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)
59% identity, 52% coverage: 384:803/804 of query aligns to 5:423/429 of P12995

query
sites
P12995

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D

Y17 (= Y396) mutation to F: Severely reduces the aminotransferase activity.
W52 (= W431) binding
GS 112:113 (= GS 491:492) binding
Y144 (= Y524) mutation to F: Severely reduces the aminotransferase activity.
D147 (= D527) mutation to N: Loss of aminotransferase activity.
D245 (= D625) binding
R253 (= R633) 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 (= K654) binding ; modified: N6-(pyridoxal phosphate)lysine
G307 (= G687) binding
PT 308:309 (= PT 688:689) binding
R391 (= R771) binding ; mutation to A: Reduces aminotransferase activity.

1dtyA Crystal structure of adenosylmethionine-8-amino-7-oxonanoate aminotransferase with pyridoxal phosphate cofactor.
59% identity, 52% coverage: 384:803/804 of query aligns to 5:423/429 of 1dtyA

query
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1dtyA

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F

Y

I

I

S

L

P

P

E

Q

Q

Q

L

L

S

Q

K

R

L

L

T

T

S

A

G

A

V

V

L

N

K

R

I

A

V

V

R

Q

E

D

active site: Y17 (= Y396), Y144 (= Y524), E211 (= E591), D245 (= D625), A248 (= A628), K274 (= K654), Y398 (= Y778)
binding pyridoxal-5'-phosphate: G112 (= G491), S113 (= S492), Y144 (= Y524), H145 (= H525), D245 (= D625), I247 (= I627), K274 (= K654)

1mlzA Crystal structure of 7,8-diaminopelargonic acid synthase in complex with the trans-isomer of amiclenomycin. (see paper)
59% identity, 52% coverage: 384:803/804 of query aligns to 5:422/427 of 1mlzA

query
sites
1mlzA

D

D

S

L

Q

A

F

F

D

D

R

Q

E

R

H

H

L

I

W

L

H

H

P

P

Y
|
Y

T

T

S

S

T

M

T

T

D

S

P

P

L

L

P

P

V

V

Y

Y

K

P

V

V

K

V

R

S

A

A

D

E

G

G

A

C

T

E

I

L

T

I

L

L

E

S

D

D

G

G

R

R

T

R

L

L

I

V

E

D

G

G

M

M

S

S

W
|
W

C

A

A

A

V

I

H

H

G

G

Y

Y

N

N

H

H

P

P

V

Q

L

L

N

N

Q

A

A

A

A

M

K

K

D

S

Q

Q

L

I

D

D

K

A

M

M

S

S

H

H

V

V

M

M

F

F

G

G

L

I

T

T

H

H

D

A

P

P

A

A

I

I

E

E

L

L

G

C

K

R

L

K

L

L

L

V

P

A

L

M

V

T

P

P

P

Q

S

P

M

L

Q

E

K

C

I

V

F

F

Y

L

A

A

D

D

S

S

G
|
G

S
|
S

V

V

A

A

V

V

E

E

V

V

A

A

L

M

K

K

M

M

A

A

V

L

Q

Q

Y

Y

W

W

Y

Q

A

A

A

K

G

G

K

E

P

A

D

-

K

R

N

Q

N

R

F

F

V

L

T

T

I

F

R

R

S

N

G

G

Y
|
Y

H
|
H

G

G

D

D

T

T

W

F

N

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

G

K

S

G

S

Y

L

L

P

P

V

E

R

N

Y

L

F

F

V

A

P

P

A

A

P

P

S

Q

S

S

R

R

F

M

D

-

G

G

E

E

W

W

N

D

P

E

D

R

E

D

I

M

I

V

P

G

L

F

R

A

E

R

T

L

I

M

E

A

K

A

H

H

S

R

K

H

E

E

L

I

A

A

L

V

I

I

L

I

E
|
E

P

P

I

I

V

V

Q

Q

G

G

A

A

G

G

M

M

W

R

F

M

Y

Y

H

H

P

P

Q

E

Y

W

L

L

R

K

E

R

A

I

E

R

K

K

L

I

C

C

K

D

E

R

H

E

D

G

I

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

W

C

E

E

H

H

A

A

G

E

V

I

E

A

P

P

D

D

I

I

M

L

C

C

I

L

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

T

M

M

T

T

L

L

S

S

A

A

V

T

L

L

A

T

S

T

N

R

Q

E

I

V

A

A

D

E

T

T

I

I

S

S

N

N

H

G

A

E

P

A

K

G

A

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

V

A

A

A

C

N

A

A

S

S

V

L

R

A

L

I

L

L

L

E

D

S

S

G

G

D

W

W

A

Q

E

Q

N

Q

V

V

K

A

R

D

I

I

E

E

A

V

Q

Q

L

L

K

R

E

E

E

Q

L

L

A

A

P

P

A

A

R

R

K

D

F

A

P

E

Q

M

V

V

A

A

D

D

V

V

R

R

I

V

L

L

G

G

A

A

I

I

G

G

V

V

I

V

Q

E

T

T

E

T

R

H

S

P

V

V

S

N

M

M

A

A

Y

A

M

L

Q

Q

R

K

R

F

F

F

V

V

E

E

E

Q

G

G

I

V

W

W

V

I

R
|
R

P

P

F
|
F

G

G

K

K

L

L

V

I

Y
|
Y

L

L

M

M

P

P

F

Y

I

I

S

L

P

P

E

Q

Q

Q

L

L

S

Q

K

R

L

L

T

T

S

A

G

A

V

V

L

N

K

R

I

A

V

V

R

Q

E

D

active site: Y17 (= Y396), Y144 (= Y524), E210 (= E591), D244 (= D625), A247 (= A628), K273 (= K654), Y397 (= Y778)
binding pyridoxal-5'-phosphate: G112 (= G491), S113 (= S492), Y144 (= Y524), H145 (= H525), D244 (= D625), I246 (= I627), K273 (= K654), P307 (= P688), T308 (= T689)
binding trans-amiclenomycin: W52 (= W431), W53 (= W432), Y144 (= Y524), K273 (= K654), R390 (= R771), F392 (= F773)

1mlyA Crystal structure of 7,8-diaminopelargonic acid synthase in complex with the cis isomer of amiclenomycin (see paper)
59% identity, 52% coverage: 384:803/804 of query aligns to 5:422/427 of 1mlyA

query
sites
1mlyA

D

D

S

L

Q

A

F

F

D

D

R

Q

E

R

H

H

L

I

W

L

H

H

P

P

Y
|
Y

T

T

S

S

T

M

T

T

D

S

P

P

L

L

P

P

V

V

Y

Y

K

P

V

V

K

V

R

S

A

A

D

E

G

G

A

C

T

E

I

L

T

I

L

L

E

S

D

D

G

G

R

R

T

R

L

L

I

V

E

D

G

G

M

M

S

S

W
|
W

C

A

A

A

V

I

H

H

G

G

Y

Y

N

N

H

H

P

P

V

Q

L

L

N

N

Q

A

A

A

A

M

K

K

D

S

Q

Q

L

I

D

D

K

A

M

M

S

S

H

H

V

V

M

M

F

F

G

G

L

I

T

T

H

H

D

A

P

P

A

A

I

I

E

E

L

L

G

C

K

R

L

K

L

L

L

V

P

A

L

M

V

T

P

P

P

Q

S

P

M

L

Q

E

K

C

I

V

F

F

Y

L

A

A

D

D

S

S

G
|
G

S
|
S

V

V

A

A

V

V

E

E

V

V

A

A

L

M

K

K

M

M

A

A

V

L

Q

Q

Y

Y

W

W

Y

Q

A

A

A

K

G

G

K

E

P

A

D

-

K

R

N

Q

N

R

F

F

V

L

T

T

I

F

R

R

S

N

G

G

Y
|
Y

H
|
H

G

G

D

D

T

T

W

F

N

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

G

K

S

G

S

Y

L

L

P

P

V

E

R

N

Y

L

F

F

V

A

P

P

A

A

P

P

S

Q

S

S

R

R

F

M

D

-

G

G

E

E

W

W

N

D

P

E

D

R

E

D

I

M

I

V

P

G

L

F

R

A

E

R

T

L

I

M

E

A

K

A

H

H

S

R

K

H

E

E

L

I

A

A

L

V

I

I

L

I

E
|
E

P

P

I

I

V

V

Q

Q

G

G

A

A

G

G

M

M

W

R

F

M

Y

Y

H

H

P

P

Q

E

Y

W

L

L

R

K

E

R

A

I

E

R

K

K

L

I

C

C

K

D

E

R

H

E

D

G

I

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

W

C

E

E

H

H

A

A

G

E

V

I

E

A

P

P

D

D

I

I

M

L

C

C

I

L

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

T

M

M

T

T

L

L

S

S

A

A

V

T

L

L

A

T

S

T

N

R

Q

E

I

V

A

A

D

E

T

T

I

I

S

S

N

N

H

G

A

E

P

A

K

G

A

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

V

A

A

A

C

N

A

A

S

S

V

L

R

A

L

I

L

L

L

E

D

S

S

G

G

D

W

W

A

Q

E

Q

N

Q

V

V

K

A

R

D

I

I

E

E

A

V

Q

Q

L

L

K

R

E

E

E

Q

L

L

A

A

P

P

A

A

R

R

K

D

F

A

P

E

Q

M

V

V

A

A

D

D

V

V

R

R

I

V

L

L

G

G

A

A

I

I

G

G

V

V

I

V

Q

E

T

T

E

T

R

H

S

P

V

V

S

N

M

M

A

A

Y

A

M

L

Q

Q

R

K

R

F

F

F

V

V

E

E

E

Q

G

G

I

V

W

W

V

I

R
|
R

P

P

F
|
F

G

G

K

K

L

L

V

I

Y
|
Y

L

L

M

M

P

P

F

Y

I

I

S

L

P

P

E

Q

Q

Q

L

L

S

Q

K

R

L

L

T

T

S

A

G

A

V

V

L

N

K

R

I

A

V

V

R

Q

E

D

active site: Y17 (= Y396), Y144 (= Y524), E210 (= E591), D244 (= D625), A247 (= A628), K273 (= K654), Y397 (= Y778)
binding cis-amiclenomycin: W52 (= W431), W53 (= W432), K273 (= K654), R390 (= R771), F392 (= F773)
binding pyridoxal-5'-phosphate: G112 (= G491), S113 (= S492), Y144 (= Y524), H145 (= H525), D244 (= D625), I246 (= I627), K273 (= K654), P307 (= P688), T308 (= T689)

1qj3A Crystal structure of 7,8-diaminopelargonic acid synthase in complex with 7-keto-8-aminopelargonic acid (see paper)
58% identity, 52% coverage: 384:803/804 of query aligns to 5:411/416 of 1qj3A

query
sites
1qj3A

D

D

S

L

Q

A

F

F

D

D

R

Q

E

R

H

H

L

I

W

L

H

H

P

P

Y
|
Y

T

T

S

S

T

M

T

T

D

S

P

P

L

L

P

P

V

V

Y

Y

K

P

V

V

K

V

R

S

A

A

D

E

G

G

A

C

T

E

I

L

T

I

L

L

E

S

D

D

G

G

R

R

T

R

L

L

I

V

E

D

G

G

M

M

S

S

W
|
W

W

W

C

A

A

A

V

I

H

H

G

G

Y

Y

N

N

H

H

P

P

V

Q

L

L

N

N

Q

A

A

A

A

M

K

K

D

S

Q

Q

L

I

D

D

K

A

M

M

S

S

H

H

V

V

M

M

F

F

G

G

L

I

T

T

H

H

D

A

P

P

A

A

I

I

E

E

L

L

G

C

K

R

L

K

L

L

L

V

P

A

L

M

V

T

P

P

P

Q

S

P

M

L

Q

E

K

C

I

V

F

F

Y

L

A

A

D

D

S

S

G
|
G

S
|
S

V

V

A

A

V

V

E

E

V

V

A

A

L

M

K

K

M

M

A

A

V

L

Q

Q

Y

Y

W

W

Y

Q

A

A

A

K

G

G

K

E

P

A

D

-

K

R

N

Q

N

R

F

F

V

L

T

T

I

F

R

R

S

N

G

G

Y
|
Y

H
|
H

G
|
G

D

D

T

T

W

F

N

G

A

A

M

M

S

S

V

V

C

C

D

D

P

P

V

-

T

-

G

-

M

-

H

-

S

-

L

-

F

-

G

-

S

D

S

N

L

L

P

P

V

E

R

N

Y

L

F

F

V

A

P

P

A

A

P

P

S

Q

S

S

R

R

F

M

D

-

G

G

E

E

W

W

N

D

P

E

D

R

E

D

I

M

I

V

P

G

L

F

R

A

E

R

T

L

I

M

E

A

K

A

H

H

S

R

K

H

E

E

L

I

A

A

L

V

I

I

L

I

E
|
E

P

P

I

I

V

V

Q

Q

G

G

A

A

G

G

M

M

W

R

F

M

Y

Y

H

H

P

P

Q

E

Y

W

L

L

R

K

E

R

A

I

E

R

K

K

L

I

C

C

K

D

E

R

H

E

D

G

I

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

W

C

E

E

H

H

A

A

G

E

V

I

E

A

P

P

D

D

I

I

M

L

C

C

I

L

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

T

M

M

T

T

L

L

S

S

A

A

V

T

L

L

A

T

S

T

N

R

Q

E

I

V

A

A

D

E

T

T

I

I

S

S

N

N

H

G

A

G

P

-

K

-

A

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

V

A

A

A

C

N

A

A

S

S

V

L

R

A

L

I

L

L

L

E

D

S

S

G

G

D

W

W

A

Q

E

Q

N

Q

V

V

K

A

R

D

I

I

E

E

A

V

Q

Q

L

L

K

R

E

E

E

Q

L

L

A

A

P

P

A

A

R

R

K

D

F

A

P

E

Q

M

V

V

A

A

D

D

V

V

R

R

I

V

L

L

G

G

A

A

I

I

G

G

V

V

I

V

Q

E

T

T

E

T

R

H

S

P

V

V

S

N

M

M

A

A

Y

A

M

L

Q

Q

R

K

R

F

F

F

V

V

E

E

E

Q

G

G

I

V

W

W

V

I

R
|
R

P

P

F
|
F

G

G

K

K

L

L

V

I

Y
|
Y

L

L

M

M

P

P

F

Y

I

I

S

L

P

P

E

Q

Q

Q

L

L

S

Q

K

R

L

L

T

T

S

A

G

A

V

V

L

N

K

R

I

A

V

V

R

Q

E

D

active site: Y17 (= Y396), Y144 (= Y524), E201 (= E591), D235 (= D625), A238 (= A628), K264 (= K654), Y386 (= Y778)
binding 7-keto-8-aminopelargonic acid: Y17 (= Y396), W52 (= W431), Y144 (= Y524), K264 (= K654), R379 (= R771), F381 (= F773)
binding pyridoxal-5'-phosphate: G112 (= G491), S113 (= S492), Y144 (= Y524), H145 (= H525), G146 (= G526), D235 (= D625), I237 (= I627), A238 (= A628), K264 (= K654)

6erkA Crystal structure of diaminopelargonic acid aminotransferase from psychrobacter cryohalolentis (see paper)
56% identity, 52% coverage: 385:801/804 of query aligns to 7:413/420 of 6erkA

query
sites
6erkA

S

N

Q

D

F

F

D

D

R

Q

E

Q

H

H

L

L

W

W

H

H

P

P

Y
|
Y

T

A

S

S

T

L

T

P

D

P

P

T

L

Y

P

P

V

N

Y

I

K

V

V

I

K

D

R

R

A

A

D

E

G

G

A

I

T

Y

I

I

T

V

L

T

E

E

D

D

G

G

R

T

T

R

L

L

I

I

E

D

G

G

M

M

S

S

W

W

C

A

A

S

V

V

H

H

G

G

Y

Y

N

N

H

H

P

P

V

K

L

L

N

N

Q

A

A

A

A

M

K

I

D

E

Q

Q

L

L

D

G

K

K

M

M

S

A

H

H

V

V

M

M

F

F

G

G

L

L

T

T

H

H

D

Q

P

P

A

A

I

I

E

D

L

L

G

G

K

K

L

K

L

L

P

S

L

I

V

V

P

P

P

A

S

G

M

L

Q

D

K

A

I

I

F

F

Y

Y

A

A

D

D

S

S

G
|
G

S
|
S

V

I

A

A

V

V

E

E

V

V

A

A

L

L

K

K

M

M

A

A

V

L

Q

Q

Y

Y

W

Q

Y

I

A

A

G

K

K

R

P

P

D

S

K

K

N

C

N

Q

F

F

V

A

T

S

I

T

R

H

S

S

G

G

Y
|
Y

H
x
Y

G

G

D

D

T

T

W

W

N

H

A

A

M

M

S

S

V

V

C

C

D

D

P

-

V

-

T

-

G

-

M

-

H

-

S

-

L

-

F

-

G

-

S

K

S

Q

L

L

P

P

V

M

R

Q

Y

H

F

F

V

V

P

A

A

A

P

P

S

P

S

M

R

G

F

F

D

E

G

R

E

D

W

L

N

T

P

Q

D

S

E

E

I

R

I

E

P

A

L

L

R

T

E

E

T

F

I

F

E

V

K

K

H

N

S

S

K

D

E

K

L

L

A

A

A

G

L

F

I

I

L

I

E
|
E

P

P

I

I

V

I

Q

Q

G

G

A

A

G

G

M

M

W

R

F

F

Y

Y

H

S

P

P

Q

Q

Y

Y

L

L

R

Q

E

L

A

L

E

R

K

K

L

L

C

C

K

D

E

E

H

Y

D

D

I

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

W

C

E

E

H

H

A

A

G

A

V

I

E

S

P

P

D

D

I

I

M

M

C

T

I

I

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

M

M

T

T

L

F

S

A

A

A

V

T

L

L

A

S

S

T

N

R

Q

E

I

I

A

A

D

D

T

T

I

I

S

S

N

Q

H

S

A

D

P

Y

K

P

A

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

V

V

A

A

C

C

A

A

S

S

V

I

R

D

L

L

L

I

L

V

D

S

S

Y

G

D

W

I

A

E

E

A

N

R

V

T

K

E

R

N

I

M

E

Q

A

A

Q

I

L

M

K

N

E

E

E

Q

L

L

A

A

P

P

A

A

R

V

K

S

F

L

P

E

Q

G

V

V

A

K

D

E

V

V

R

R

I

C

L

L

G

G

A

A

I

V

G

A

V

V

I

I

Q

E

T

L

E

N

R

E

S

A

V

V

S

D

M

M

A

P

Y

I

M

F

Q

Q

R

T

R

L

F

L

V

I

E

N

G

G

I

I

W

W

V

V

R

R

P

P

F

F

G

G

K

K

L

L

V

V

Y

Y

L

I

M

M

P

P

F

Y

I

V

I

I

S

T

P

D

E

D

Q

E

L

L

S

T

K

T

L

L

T

C

S

Q

G

A

V

L

L

L

K

K

I

V

V

V

active site: Y18 (= Y396), Y146 (= Y524), D237 (= D625), K266 (= K654)
binding pyridoxal-5'-phosphate: G113 (= G491), S114 (= S492), Y147 (≠ H525), E203 (= E591), D237 (= D625), I239 (= I627), K266 (= K654)

4cxqA Mycobaterium tuberculosis transaminase bioa complexed with substrate kapa (see paper)
50% identity, 52% coverage: 388:802/804 of query aligns to 10:423/427 of 4cxqA

query
sites
4cxqA

D

D

R

G

E

A

H

H

L

L

W

W

H

H

P

P

Y
|
Y

T

S

S

S

T

I

T

G

D

R

P

E

L

V

P

S

V

P

Y

V

K

V

V

A

K

V

R

A

A

A

D

H

G

G

A

A

T

W

I

L

T

T

L

L

-

I

E

R

D

D

G

G

R

Q

T

P

L

I

-

E

-

V

I

L

E

D

G

A

M

M

S

S

W
|
W

W

W

C

T

A

A

V

I

H

H

G

G

Y

H

N

G

H

H

P

P

V

A

L

L

N

D

Q

Q

A

A

A

L

K

T

D

T

Q

Q

L

L

D

R

K

V

M

M

S

N

H

H

V

V

M

M

F

F

G

G

L

L

T

T

H

H

D

E

P

P

A

A

I

A

E

R

L

L

G

A

K

K

L

L

L

V

P

D

L

I

V

T

P

P

P

A

S

G

M

L

Q

D

K

T

I

V

F

F

Y

F

A

S

D

D

S

S

G
|
G

S
|
S

V

V

A

S

V

V

E

E

V

V

A

A

L

A

K

K

M

M

A

A

V

L

Q

Q

Y

Y

W

W

Y

R

A

G

A

R

G

G

K

L

P

P

D

G

K

K

N

R

F

L

V

M

T

T

I

W

R

R

S

G

G

G

Y
|
Y

H
|
H

G
|
G

D

D

T

T

W

F

N

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

G

T

S

D

S

V

L

L

P

A

V

A

R

Q

Y

V

F

F

V

A

P

P

A

-

P

-

S

-

R

Q

F

V

D

P

G

R

E

D

W

Y

N

D

P

P

D

A

E

Y

I

S

I

A

P

A

L

F

R

E

E

A

T

Q

I

L

E

A

K

Q

H

H

S

A

K

G

E

E

L

L

A

A

L

V

I

V

L

V

E
|
E

P

P

I

V

V

V

Q

Q

G

G

A

A

G

G

M

M

W

R

F

F

Y

H

H

D

P

P

Q

R

Y

Y

L

L

R

H

E

D

A

L

E

R

K

D

L

I

C

C

K

R

E

R

H

Y

D

E

I

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

W

A

E

D

H

H

A

A

G

G

V

V

E

S

P

P

D

D

I

I

M

M

C

C

I

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

M

L

T

S

L

L

S

A

A

A

V

T

L

L

A

C

S

T

N

A

Q

D

I

V

A

A

D

H

T

T

I

I

S

S

N

A

H

G

A

A

P

A

K

G

A

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

V

V

A

S

C

V

A

A

S

S

V

V

R

E

L

L

D

G

S

Q

G

D

W

W

A

R

E

T

N

R

V

I

K

T

R

E

I

L

E

A

A

A

Q

G

L

L

K

T

E

A

E

G

L

L

A

D

P

T

A

A

R

R

K

A

F

L

P

P

Q

A

V

V

A

T

D

D

V

V

R

R

I

V

L

C

G

G

A

A

I

I

G

G

V

V

I

I

Q

E

T

C

E

D

R

R

S

P

V

V

S

D

M

L

A

A

Y

V

M

A

Q

T

R

P

R

A

F

A

V

L

E

D

E

R

G

G

I

V

W

W

V

L

R
|
R

P

P

F

F

G

R

K

N

L

L

V

V

Y
|
Y

L

A

M

M

P

P

F

Y

I

I

I

C

S

T

P

P

E

A

Q

E

L

I

S

T

K

Q

L

I

T

T

S

S

G

A

V

M

L

V

K

E

I

V

V

A

R

R

active site: Y18 (= Y396), Y149 (= Y524), E212 (= E591), D246 (= D625), A249 (= A628), K275 (= K654), Y399 (= Y778)
binding 7-keto-8-aminopelargonic acid: W56 (= W431), Y149 (= Y524), G308 (= G687), T310 (= T689), R392 (= R771)
binding pyridoxal-5'-phosphate: G116 (= G491), S117 (= S492), Y149 (= Y524), H150 (= H525), G151 (= G526), E212 (= E591), D246 (= D625), I248 (= I627), K275 (= K654), P309 (= P688), T310 (= T689)

4w1vA Crystal structure of 7,8-diaminopelargonic acid synthase (bioa) from mycobacterium tuberculosis, complexed with a thiazole inhibitor (see paper)
50% identity, 52% coverage: 388:802/804 of query aligns to 10:421/425 of 4w1vA

query
sites
4w1vA

D

D

R

G

E

A

H

H

L

L

W

W

H

H

P
|
P

Y
|
Y

T

S

S

S

T

I

T

G

D

R

P

S

L

-

P

P

V

V

Y

V

K

A

V

V

K

A

R

-

A

A

D

H

G

G

A

A

T

W

I

L

T

T

L

L

-

I

E

R

D

D

G

G

R

Q

T

P

L

I

-

E

-

V

I

L

E

D

G

A

M

M

S

S

W
|
W

W

W

C

T

A

A

V

I

H

H

G

G

Y

H

N

G

H

H

P

P

V

A

L

L

N

D

Q

Q

A

A

A

L

K

T

D

T

Q

Q

L

L

D

R

K

V

M

M

S

N

H

H

V

V

M
|
M

F

F

G
|
G

G

G

L

L

T

T

H

H

D

E

P

P

A

A

I

A

E

R

L

L

G

A

K

K

L

L

L

V

P

D

L

I

V

T

P

P

P

A

S

G

M

L

Q

D

K

T

I

V

F

F

Y

F

A

S

D

D

S

S

G
|
G

S
|
S

V

V

A

S

V

V

E

E

V

V

A

A

L

A

K

K

M

M

A

A

V

L

Q

Q

Y

Y

W

W

Y

R

A

G

A

R

G

G

K

L

P

P

D

G

K

K

N

R

F

L

V

M

T

T

I

W

R

R

S

G

G

G

Y
|
Y

H
|
H

G

G

D

D

T

T

W

F

N

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

G

T

S

D

S

V

L

L

P

A

V

A

R

Q

Y

V

F

F

V

A

P

P

A

-

P

-

S

-

R

Q

F

V

D

P

G

R

E

D

W

Y

N

D

P

P

D

A

E

Y

I

S

I

A

P

A

L

F

R

E

E

A

T

Q

I

L

E

A

K

Q

H

H

S

A

K

G

E

E

L

L

A

A

L

V

I

V

L

V

E
|
E

P

P

I

V

V

V

Q

Q

G

G

A

A

G

G

M

M

W

R

F

F

Y

H

H

D

P

P

Q

R

Y

Y

L

L

R

H

E

D

A

L

E

R

K

D

L

I

C

C

K

R

E

R

H

Y

D

E

I

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

W

A

E

D

H

H

A

A

G

G

V

V

E

S

P

P

D

D

I

I

M

M

C

C

I

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

M

L

T

S

L

L

S

A

A

A

V

T

L

L

A

C

S

T

N

A

Q

D

I

V

A

A

D

H

T

T

I

I

S

S

N

A

H

G

A

A

P

A

K

G

A

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

V

V

A

S

C

V

A

A

S

S

V

V

R

E

L

L

D

G

S

Q

G

D

W

W

A

R

E

T

N

R

V

I

K

T

R

E

I

L

E

A

A

A

Q

G

L

L

K

T

E

A

E

G

L

L

A

D

P

T

A

A

R

R

K

A

F

L

P

P

Q

A

V

V

A

T

D

D

V

V

R

R

I

V

L

C

G

G

A

A

I

I

G

G

V

V

I

I

Q

E

T

C

E

D

R

R

S

P

V

V

S

D

M

L

A

A

Y

V

M

A

Q

T

R

P

R

A

F

A

V

L

E

D

E

R

G

G

I

V

W

W

V

L

R

R

P

P

F
|
F

G

R

K

N

L

L

V

V

Y
|
Y

L

A

M

M

P

P

F

Y

I

I

I

C

S

T

P

P

E

A

Q

E

L

I

S

T

K

Q

L

I

T

T

S

S

G

A

V

M

L

V

K

E

I

V

V

A

R

R

active site: Y18 (= Y396), Y147 (= Y524), E210 (= E591), D244 (= D625), A247 (= A628), K273 (= K654), Y397 (= Y778)
binding dimethyl (2R)-5-(3-fluorophenyl)-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate 2-oxide: P17 (= P395), Y18 (= Y396), W54 (= W431), M81 (= M458), G83 (= G460), Y147 (= Y524), G306 (= G687), P307 (= P688), T308 (= T689), F392 (= F773)
binding pyridoxal-5'-phosphate: G114 (= G491), S115 (= S492), Y147 (= Y524), H148 (= H525), E210 (= E591), D244 (= D625), I246 (= I627), K273 (= K654)

4cxrA Mycobaterium tuberculosis transaminase bioa complexed with 1-(1,3- benzothiazol-2-yl)methanamine (see paper)
50% identity, 52% coverage: 388:802/804 of query aligns to 10:421/425 of 4cxrA

query
sites
4cxrA

D

D

R

G

E

A

H

H

L

L

W

W

H

H

P

P

Y
|
Y

T

S

S

S

T

I

T

G

D

R

P

S

L

-

P

P

V

V

Y

V

K

A

V

V

K

A

R

-

A

A

D

H

G

G

A

A

T

W

I

L

T

T

L

L

-

I

E

R

D

D

G

G

R

Q

T

P

L

I

-

E

-

V

I

L

E

D

G

A

M

M

S

S

W
|
W

C

T

A

A

V

I

H

H

G

G

Y

H

N

G

H

H

P

P

V

A

L

L

N

D

Q

Q

A

A

A

L

K

T

D

T

Q

Q

L

L

D

R

K

V

M

M

S

N

H

H

V

V

M

M

F

F

G

G

L

L

T

T

H

H

D

E

P

P

A

A

I

A

E

R

L

L

G

A

K

K

L

L

L

V

P

D

L

I

V

T

P

P

P

A

S

G

M

L

Q

D

K

T

I

V

F

F

Y

F

A

S

D

D

S

S

G
|
G

S
|
S

V

V

A

S

V

V

E

E

V

V

A

A

L

A

K

K

M

M

A

A

V

L

Q

Q

Y

Y

W

W

Y

R

A

G

A

R

G

G

K

L

P

P

D

G

K

K

N

R

F

L

V

M

T

T

I

W

R

R

S

G

G

G

Y
|
Y

H
|
H

G

G

D

D

T

T

W

F

N

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

G

T

S

D

S

V

L

L

P

A

V

A

R

Q

Y

V

F

F

V

A

P

P

A

-

P

-

S

-

R

Q

F

V

D

P

G

R

E

D

W

Y

N

D

P

P

D

A

E

Y

I

S

I

A

P

A

L

F

R

E

E

A

T

Q

I

L

E

A

K

Q

H

H

S

A

K

G

E

E

L

L

A

A

L

V

I

V

L

V

E
|
E

P

P

I

V

V

V

Q

Q

G

G

A
|
A

G

G

M

M

W

R

F

F

Y

H

H

D

P

P

Q

R

Y

Y

L

L

R

H

E

D

A

L

E

R

K

D

L

I

C

C

K

R

E

R

H

Y

D

E

I

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

W

A

E

D

H

H

A

A

G

G

V

V

E

S

P

P

D

D

I

I

M

M

C

C

I

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

M

L

T

S

L

L

S

A

A

A

V

T

L

L

A

C

S

T

N

A

Q

D

I

V

A

A

D

H

T

T

I

I

S

S

N

A

H

G

A

A

P

A

K

G

A

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

V

V

A

S

C

V

A

A

S

S

V

V

R

E

L

L

D

G

S

Q

G

D

W

W

A

R

E

T

N

R

V

I

K

T

R

E

I

L

E

A

A

A

Q

G

L

L

K

T

E

A

E

G

L

L

A

D

P

T

A

A

R

R

K

A

F

L

P

P

Q

A

V

V

A

T

D

D

V

V

R

R

I

V

L

C

G

G

A

A

I

I

G

G

V

V

I

I

Q

E

T

C

E

D

R

R

S

P

V

V

S

D

M

L

A

A

Y

V

M

A

Q

T

R

P

R

A

F

A

V

L

E

D

E

R

G

G

I

V

W

W

V

L

R

R

P

P

F

F

G

R

K

N

L

L

V

V

Y
|
Y

L

A

M

M

P

P

F

Y

I

I

I

C

S

T

P

P

E

A

Q

E

L

I

S

T

K

Q

L

I

T

T

S

S

G

A

V

M

L

V

K

E

I

V

V

A

R

R

active site: Y18 (= Y396), Y147 (= Y524), E210 (= E591), D244 (= D625), A247 (= A628), K273 (= K654), Y397 (= Y778)
binding 1-(1,3-benzothiazol-2-yl)methanamine: Y18 (= Y396), W54 (= W431), W55 (= W432), A216 (= A597)
binding pyridoxal-5'-phosphate: G114 (= G491), S115 (= S492), Y147 (= Y524), H148 (= H525), E210 (= E591), D244 (= D625), I246 (= I627), K273 (= K654), P307 (= P688), T308 (= T689)

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, 52% coverage: 388:802/804 of query aligns to 17:431/437 of P9WQ81

query
sites
P9WQ81

D

D

R

G

E

A

H

H

L

L

W

W

H

H

P

P

Y
|
Y

T

S

S

S

T

I

T

G

-

R

D

E

P

A

L

V

P

S

V

P

Y

V

K

V

V

A

K

V

R

A

A

A

D

H

G

G

A

A

T

W

I

L

T

T

L

L

-

I

E

R

D

D

G

G

R

Q

T

P

L

I

-

E

-

V

I

L

E

D

G

A

M

M

S

S

W
|
W

W

W

C

T

A

A

V

I

H

H

G

G

Y

H

N

G

H

H

P

P

V

A

L

L

N

D

Q

Q

A

A

A

L

K

T

D

T

Q

Q

L

L

D

R

K

V

M

M

S

N

H

H

V

V

M

M

F

F

G

G

L

L

T

T

H

H

D

E

P

P

A

A

I

A

E

R

L

L

G

A

K

K

L

L

L

V

P

D

L

I

V

T

P

P

P

A

S

G

M

L

Q

D

K

T

I

V

F

F

Y

F

A

S

D

D

S

S

G

G

S

S

V

V

A

S

V

V

E

E

V

V

A

A

L

A

K

K

M

M

A

A

V

L

Q

Q

Y

Y

W

W

Y

R

A

G

A

R

G

G

K

L

P

P

D

G

K

K

N

R

F

L

V

M

T

T

I

W

R

R

S

G

G

G

Y
|
Y

H

H

G

G

D

D

T

T

W

F

N

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

G

T

S

D

S

V

L

L

P

A

V

A

R

Q

Y

V

F

F

V

A

P

P

A

Q

P

V

S

P

S

R

R

D

F

Y

D

D

G

-

E

-

W

-

N

-

P

P

D

A

E

Y

I

S

I

A

P

A

L

F

R

E

E

A

T

Q

I

L

E

A

K

Q

H

H

S

A

K

G

E

E

L

L

A

A

L

V

I

V

L

V

E

E

P

P

I

V

V

V

Q

Q

G

G

A

A

G

G

M

M

W

R

F

F

Y

H

H

D

P

P

Q

R

Y

Y

L

L

R

H

E

D

A

L

E

R

K

D

L

I

C

C

K

R

E

R

H

Y

D

E

I

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

W

A

E

D

H

H

A

A

G

G

V

V

E

S

P

P

D

D

I

I

M

M

C

C

I

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

M

L

T

S

L

L

S

A

A

A

V

T

L

L

A

C

S

T

N

A

Q

D

I

V

A

A

D

H

T

T

I

I

S

S

N

A

H

G

A

A

P

A

K

G

A

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

V

V

A

S

C

V

A

A

S

S

V

V

R

E

L

L

D

G

S

Q

G

D

W

W

A

R

E

T

N

R

V

I

K

T

R

E

I

L

E

A

A

A

Q

G

L

L

K

T

E

A

E

G

L

L

A

D

P

T

A

A

R

R

K

A

F

L

P

P

Q

A

V

V

A

T

D

D

V

V

R

R

I

V

L

C

G

G

A

A

I

I

G

G

V

V

I

I

Q

E

T

C

E

D

R

R

S

P

V

V

S

D

M

L

A

A

Y

V

M

A

Q

T

R

P

R

A

F

A

V

L

E

D

E

R

G

G

I

V

W

W

V

L

R

R

P

P

F

F

G

R

K

N

L

L

V

V

Y

Y

L

A

M

M

P

P

F

Y

I

I

I

C

S

T

P

P

E

A

Q

E

L

I

S

T

K

Q

L

I

T

T

S

S

G

A

V

M

L

V

K

E

I

V

V

A

R

R

Y25 (= Y396) 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 (= W431) binding
Y157 (= Y524) binding
K283 (= K654) modified: N6-(pyridoxal phosphate)lysine
G316 (= G687) binding

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)
50% identity, 52% coverage: 388:802/804 of query aligns to 10:424/429 of 5kgtA

query
sites
5kgtA

D

D

R

G

E

A

H

H

L

L

W

W

H

H

P

P

Y
|
Y

T

S

S

S

T

I

T

G

-

R

D

E

P

A

L

V

P

S

V

P

Y

V

K

V

V

A

K

V

R

A

A

A

D

H

G

G

A

A

T

W

I

L

T

T

L

L

-

I

E

R

D

D

G

G

R

Q

T

P

L

I

-

E

-

V

I

L

E

D

G

A

M

M

S

S

W

W

C

T

A

A

V

I

H

H

G

G

Y

H

N

G

H

H

P

P

V

A

L

L

N

D

Q

Q

A

A

A

L

K

T

D

T

Q

Q

L

L

D

R

K

V

M

M

S

N

H

H

V

V

M
|
M

F

F

G
|
G

G

G

L

L

T

T

H

H

D

E

P

P

A

A

I

A

E

R

L

L

G

A

K

K

L

L

L

V

P

D

L

I

V

T

P

P

P

A

S

G

M

L

Q

D

K

T

I

V

F

F

Y

F

A

S

D

D

S
|
S

G
|
G

S
|
S

V

V

A

S

V

V

E

E

V

V

A

A

L

A

K

K

M

M

A

A

V

L

Q

Q

Y

Y

W

W

Y

R

A

G

A

R

G

G

K

L

P

P

D

G

K

K

N

R

F

L

V

M

T

T

I

W

R

R

S

G

G

G

Y
|
Y

H
|
H

G
|
G

D

D

T

T

W

F

N

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

G

T

S

D

S

V

L

L

P

A

V

A

R

Q

Y

V

F

F

V

A

P

P

A

Q

P

V

S

P

S

R

R

D

F

Y

D

D

G

-

E

-

W

-

N

-

P

P

D

A

E

Y

I

S

I

A

P

A

L

F

R

E

E

A

T

Q

I

L

E

A

K

Q

H

H

S

A

K

G

E

E

L

L

A

A

L

V

I

V

L

V

E
|
E

P

P

I

V

V

V

Q

Q

G

G

A

A

G

G

M

M

W

R

F

F

Y

H

H

D

P

P

Q

R

Y

Y

L

L

R

H

E

D

A

L

E

R

K

D

L

I

C

C

K

R

E

R

H

Y

D

E

I

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

W

A

E

D

H

H

A

A

G

G

V

V

E

S

P

P

D

D

I

I

M

M

C

C

I

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

M

L

T

S

L

L

S

A

A

A

V

T

L

L

A

C

S

T

N

A

Q

D

I

V

A

A

D

H

T

T

I

I

S

S

N

A

H

G

A

A

P

A

K

G

A

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

V

V

A

S

C

V

A

A

S

S

V

V

R

E

L

L

D

G

S

Q

G

D

W

W

A

R

E

T

N

R

V

I

K

T

R

E

I

L

E

A

A

A

Q

G

L

L

K

T

E

A

E

G

L

L

A

D

P

T

A

A

R

R

K

A

F

L

P

P

Q

A

V

V

A

T

D

D

V

V

R

R

I

V

L

C

G

G

A

A

I

I

G

G

V

V

I

I

Q

E

T

C

E

D

R

R

S

P

V

V

S

D

M

L

A

A

Y

V

M

A

Q

T

R

P

R

A

F

A

V

L

E

D

E

R

G

G

I

V

W

W

V

L

R

R

P

P

F

F

G

R

K

N

L

L

V

V

Y
|
Y

L

A

M

M

P

P

F

Y

I

I

I

C

S

T

P

P

E

A

Q

E

L

I

S

T

K

Q

L

I

T

T

S

S

G

A

V

M

L

V

K

E

I

V

V

A

R

R

active site: Y18 (= Y396), Y150 (= Y524), E213 (= E591), D247 (= D625), A250 (= A628), K276 (= K654), Y400 (= Y778)
binding 1-[4-[4-(3-chlorophenyl)carbonylpiperidin-1-yl]phenyl]ethanone: M84 (= M458), G86 (= G460), G309 (= G687), T311 (= T689)
binding pyridoxal-5'-phosphate: S116 (= S490), G117 (= G491), S118 (= S492), Y150 (= Y524), H151 (= H525), G152 (= G526), E213 (= E591), D247 (= D625), I249 (= I627), K276 (= K654)

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)
50% identity, 52% coverage: 388:802/804 of query aligns to 10:424/429 of 5kgsA

query
sites
5kgsA

D

D

R

G

E

A

H

H

L

L

W

W

H

H

P
|
P

Y
|
Y

T

S

S

S

T

I

T

G

-

R

D

E

P

A

L

V

P

S

V

P

Y

V

K

V

V

A

K

V

R

A

A

A

D

H

G

G

A

A

T

W

I

L

T

T

L

L

-

I

E

R

D

D

G

G

R

Q

T

P

L

I

-

E

-

V

I

L

E

D

G

A

M

M

S

S

W
|
W

W

W

C

T

A

A

V

I

H

H

G

G

Y

H

N

G

H

H

P

P

V

A

L

L

N

D

Q

Q

A

A

A

L

K

T

D

T

Q

Q

L

L

D

R

K

V

M

M

S

N

H

H

V

V

M
|
M

F

F

G
|
G

G

G

L

L

T

T

H

H

D

E

P

P

A

A

I

A

E

R

L

L

G

A

K

K

L

L

L

V

P

D

L

I

V

T

P

P

P

A

S

G

M

L

Q

D

K

T

I

V

F

F

Y

F

A

S

D

D

S

S

G
|
G

S
|
S

V

V

A

S

V

V

E

E

V

V

A

A

L

A

K

K

M

M

A

A

V

L

Q

Q

Y

Y

W

W

Y

R

A

G

A

R

G

G

K

L

P

P

D

G

K

K

N

R

F

L

V

M

T

T

I

W

R

R

S

G

G

G

Y
|
Y

H
|
H

G
|
G

D

D

T

T

W

F

N

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

G

T

S

D

S

V

L

L

P

A

V

A

R

Q

Y

V

F

F

V

A

P

P

A

Q

P

V

S

P

S

R

R

D

F

Y

D

D

G

-

E

-

W

-

N

-

P

P

D

A

E

Y

I

S

I

A

P

A

L

F

R

E

E

A

T

Q

I

L

E

A

K

Q

H

H

S

A

K

G

E

E

L

L

A

A

L

V

I

V

L

V

E
|
E

P

P

I

V

V

V

Q

Q

G

G

A

A

G

G

M

M

W

R

F

F

Y

H

H

D

P

P

Q

R

Y

Y

L

L

R

H

E

D

A

L

E

R

K

D

L

I

C

C

K

R

E

R

H

Y

D

E

I

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

W

A

E

D

H

H

A

A

G

G

V

V

E

S

P

P

D

D

I

I

M

M

C

C

I

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

M

L

T

S

L

L

S

A

A

A

V

T

L

L

A

C

S

T

N

A

Q

D

I

V

A

A

D

H

T

T

I

I

S

S

N

A

H

G

A

A

P

A

K

G

A

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

V

V

A

S

C

V

A

A

S

S

V

V

R

E

L

L

D

G

S

Q

G

D

W

W

A

R

E

T

N

R

V

I

K

T

R

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I

L

E

A

A

A

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G

L

L

K

T

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A

E

G

L

L

A

D

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T

A

A

R

R

K

A

F

L

P

P

Q

A

V

V

A

T

D

D

V

V

R

R

I

V

L

C

G

G

A

A

I

I

G

G

V

V

I

I

Q

E

T

C

E

D

R

R

S

P

V

V

S

D

M

L

A

A

Y

V

M

A

Q

T

R

P

R

A

F

A

V

L

E

D

E

R

G

G

I

V

W

W

V

L

R

R

P

P

F
|
F

G

R

K

N

L

L

V

V

Y
|
Y

L

A

M

M

P

P

F

Y

I

I

I

C

S

T

P

P

E

A

Q

E

L

I

S

T

K

Q

L

I

T

T

S

S

G

A

V

M

L

V

K

E

I

V

V

A

R

R

active site: Y18 (= Y396), Y150 (= Y524), E213 (= E591), D247 (= D625), A250 (= A628), K276 (= K654), Y400 (= Y778)
binding 5-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one: P17 (= P395), Y18 (= Y396), W57 (= W431), M84 (= M458), G86 (= G460), Y150 (= Y524), D162 (= D536), G165 (≠ T539), G166 (= G540), P310 (= P688), T311 (= T689), F395 (= F773)
binding pyridoxal-5'-phosphate: G117 (= G491), S118 (= S492), Y150 (= Y524), H151 (= H525), G152 (= G526), E213 (= E591), D247 (= D625), I249 (= I627), K276 (= K654)

4xjpA Crystal structure of 7,8-diaminopelargonic acid synthase (bioa) from mycobacterium tuberculosis, complexed with an inhibitor optimized from hts lead (see paper)
50% identity, 52% coverage: 388:802/804 of query aligns to 10:424/429 of 4xjpA

query
sites
4xjpA

D

D

R

G

E

A

H

H

L

L

W

W

H

H

P
|
P

Y
|
Y

T

S

S

S

T

I

T

G

-

R

D

E

P

A

L

V

P

S

V

P

Y

V

K

V

V

A

K

V

R

A

A

A

D

H

G

G

A

A

T

W

I

L

T

T

L

L

-

I

E

R

D

D

G

G

R

Q

T

P

L

I

-

E

-

V

I

L

E

D

G

A

M

M

S

S

W
|
W

W

W

C

T

A

A

V

I

H

H

G

G

Y

H

N

G

H

H

P

P

V

A

L

L

N

D

Q

Q

A

A

A

L

K

T

D

T

Q

Q

L

L

D

R

K

V

M

M

S

N

H

H

V

V

M
|
M

F

F

G
|
G

G

G

L

L

T

T

H

H

D

E

P

P

A

A

I

A

E

R

L

L

G

A

K

K

L

L

L

V

P

D

L

I

V

T

P

P

P

A

S

G

M

L

Q

D

K

T

I

V

F

F

Y

F

A

S

D

D

S

S

G
|
G

S
|
S

V

V

A

S

V

V

E

E

V

V

A

A

L

A

K

K

M

M

A

A

V

L

Q

Q

Y

Y

W

W

Y

R

A

G

A

R

G

G

K

L

P

P

D

G

K

K

N

R

F

L

V

M

T

T

I

W

R

R

S

G

G

G

Y
|
Y

H
|
H

G
|
G

D

D

T

T

W

F

N

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

G

T

S

D

S

V

L

L

P

A

V

A

R

Q

Y

V

F

F

V

A

P

P

A

Q

P

V

S

P

S

R

R

D

F

Y

D

D

G

-

E

-

W

-

N

-

P

P

D

A

E

Y

I

S

I

A

P

A

L

F

R

E

E

A

T

Q

I

L

E

A

K

Q

H

H

S

A

K

G

E

E

L

L

A

A

L

V

I

V

L

V

E
|
E

P

P

I

V

V

V

Q

Q

G

G

A
|
A

G
|
G

G

G

M

M

W

R

F

F

Y

H

H

D

P

P

Q

R

Y

Y

L

L

R

H

E

D

A

L

E

R

K

D

L

I

C

C

K

R

E

R

H

Y

D

E

I

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

W

A

E

D

H

H

A

A

G

G

V

V

E

S

P

P

D

D

I

I

M

M

C

C

I

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

M

L

T

S

L

L

S

A

A

A

V

T

L

L

A

C

S

T

N

A

Q

D

I

V

A

A

D

H

T

T

I

I

S

S

N

A

H

G

A

A

P

A

K

G

A

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

V

V

A

S

C

V

A

A

S

S

V

V

R

E

L

L

D

G

S

Q

G

D

W

W

A

R

E

T

N

R

V

I

K

T

R

E

I

L

E

A

A

A

Q

G

L

L

K

T

E

A

E

G

L

L

A

D

P

T

A

A

R

R

K

A

F

L

P

P

Q

A

V

V

A

T

D

D

V

V

R

R

I

V

L

C

G

G

A

A

I

I

G

G

V

V

I

I

Q

E

T

C

E

D

R

R

S

P

V

V

S

D

M

L

A

A

Y

V

M

A

Q

T

R

P

R

A

F

A

V

L

E

D

E

R

G

G

I

V

W

W

V

L

R

R

P

P

F
|
F

G

R

K

N

L

L

V

V

Y
|
Y

L

A

M

M

P

P

F

Y

I

I

I

C

S

T

P

P

E

A

Q

E

L

I

S

T

K

Q

L

I

T

T

S

S

G

A

V

M

L

V

K

E

I

V

V

A

R

R

active site: Y18 (= Y396), Y150 (= Y524), E213 (= E591), D247 (= D625), A250 (= A628), K276 (= K654), Y400 (= Y778)
binding 1-{4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]phenyl}ethanone: P17 (= P395), Y18 (= Y396), W57 (= W431), M84 (= M458), G86 (= G460), Y150 (= Y524), G165 (≠ T539), G166 (= G540), A219 (= A597), G220 (= G598), G309 (= G687), F395 (= F773)
binding pyridoxal-5'-phosphate: G117 (= G491), S118 (= S492), Y150 (= Y524), H151 (= H525), G152 (= G526), E213 (= E591), D247 (= D625), I249 (= I627), K276 (= K654), P310 (= P688), T311 (= T689)

4xjmA Crystal structure of 7,8-diaminopelargonic acid synthase (bioa) from mycobacterium tuberculosis, complexed with a hts lead compound
50% identity, 52% coverage: 388:802/804 of query aligns to 10:424/429 of 4xjmA

query
sites
4xjmA

D

D

R

G

E

A

H

H

L

L

W

W

H

H

P
|
P

Y
|
Y

T

S

S

S

T

I

T

G

-

R

D

E

P

A

L

V

P

S

V

P

Y

V

K

V

V

A

K

V

R

A

A

A

D

H

G

G

A

A

T

W

I

L

T

T

L

L

-

I

E

R

D

D

G

G

R

Q

T

P

L

I

-

E

-

V

I

L

E

D

G

A

M

M

S

S

W
|
W

W

W

C

T

A

A

V

I

H

H

G

G

Y

H

N

G

H

H

P

P

V

A

L

L

N

D

Q

Q

A

A

A

L

K

T

D

T

Q

Q

L

L

D

R

K

V

M

M

S

N

H

H

V

V

M
|
M

F

F

G
|
G

G

G

L

L

T

T

H

H

D

E

P

P

A

A

I

A

E

R

L

L

G

A

K

K

L

L

L

V

P

D

L

I

V

T

P

P

P

A

S

G

M

L

Q

D

K

T

I

V

F

F

Y

F

A

S

D

D

S

S

G
|
G

S
|
S

V

V

A

S

V

V

E

E

V

V

A

A

L

A

K

K

M

M

A

A

V

L

Q

Q

Y

Y

W

W

Y

R

A

G

A

R

G

G

K

L

P

P

D

G

K

K

N

R

F

L

V

M

T

T

I

W

R

R

S

G

G

G

Y
|
Y

H
|
H

G
|
G

D

D

T

T

W

F

N

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

G

T

S

D

S

V

L

L

P

A

V

A

R

Q

Y

V

F

F

V

A

P

P

A

Q

P

V

S

P

S

R

R

D

F

Y

D

D

G

-

E

-

W

-

N

-

P

P

D

A

E

Y

I

S

I

A

P

A

L

F

R

E

E

A

T

Q

I

L

E

A

K

Q

H

H

S

A

K

G

E

E

L

L

A

A

L

V

I

V

L

V

E
|
E

P

P

I

V

V

V

Q

Q

G

G

A

A

G

G

M

M

W

R

F

F

Y

H

H

D

P

P

Q

R

Y

Y

L

L

R

H

E

D

A

L

E

R

K

D

L

I

C

C

K

R

E

R

H

Y

D

E

I

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

W

A

E

D

H

H

A

A

G

G

V

V

E

S

P

P

D

D

I

I

M

M

C

C

I

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

M

L

T

S

L

L

S

A

A

A

V

T

L

L

A

C

S

T

N

A

Q

D

I

V

A

A

D

H

T

T

I

I

S

S

N

A

H

G

A

A

P

A

K

G

A

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

V

V

A

S

C

V

A

A

S

S

V

V

R

E

L

L

D

G

S

Q

G

D

W

W

A

R

E

T

N

R

V

I

K

T

R

E

I

L

E

A

A

A

Q

G

L

L

K

T

E

A

E

G

L

L

A

D

P

T

A

A

R

R

K

A

F

L

P

P

Q

A

V

V

A

T

D

D

V

V

R

R

I

V

L

C

G

G

A

A

I

I

G

G

V

V

I

I

Q

E

T

C

E

D

R

R

S

P

V

V

S

D

M

L

A

A

Y

V

M

A

Q

T

R

P

R

A

F

A

V

L

E

D

E

R

G

G

I

V

W

W

V

L

R

R

P

P

F

F

G

R

K

N

L

L

V

V

Y
|
Y

L

A

M

M

P

P

F

Y

I

I

I

C

S

T

P

P

E

A

Q

E

L

I

S

T

K

Q

L

I

T

T

S

S

G

A

V

M

L

V

K

E

I

V

V

A

R

R

active site: Y18 (= Y396), Y150 (= Y524), E213 (= E591), D247 (= D625), A250 (= A628), K276 (= K654), Y400 (= Y778)
binding 3-{1-[(5-acetylthiophen-2-yl)carbonyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide: P17 (= P395), Y18 (= Y396), W57 (= W431), M84 (= M458), G86 (= G460), Y150 (= Y524), M158 (= M532), G165 (≠ T539), G166 (= G540), M167 (= M541), W171 (≠ F545), M307 (= M685), G309 (= G687), T311 (= T689)
binding pyridoxal-5'-phosphate: G117 (= G491), S118 (= S492), Y150 (= Y524), H151 (= H525), G152 (= G526), E213 (= E591), D247 (= D625), I249 (= I627), K276 (= K654), P310 (= P688), T311 (= T689)

4xjlA Crystal structure of 7,8-diaminopelargonic acid synthase (bioa) from mycobacterium tuberculosis, complexed with a hts lead compound
50% identity, 52% coverage: 388:802/804 of query aligns to 10:424/429 of 4xjlA

query
sites
4xjlA

D

D

R

G

E

A

H

H

L

L

W

W

H

H

P
|
P

Y
|
Y

T

S

S

S

T

I

T

G

-

R

D

E

P

A

L

V

P

S

V

P

Y

V

K

V

V

A

K

V

R

A

A

A

D

H

G

G

A

A

T

W

I

L

T

T

L

L

-

I

E

R

D

D

G

G

R

Q

T

P

L

I

-

E

-

V

I

L

E

D

G

A

M

M

S

S

W
|
W

W

W

C

T

A

A

V

I

H

H

G

G

Y

H

N

G

H

H

P

P

V

A

L

L

N

D

Q

Q

A

A

A

L

K

T

D

T

Q

Q

L

L

D

R

K

V

M

M

S

N

H

H

V

V

M
|
M

F

F

G
|
G

G

G

L

L

T

T

H

H

D

E

P

P

A

A

I

A

E

R

L

L

G

A

K

K

L

L

L

V

P

D

L

I

V

T

P

P

P

A

S

G

M

L

Q

D

K

T

I

V

F

F

Y

F

A

S

D

D

S

S

G
|
G

S
|
S

V

V

A

S

V

V

E

E

V

V

A

A

L

A

K

K

M

M

A

A

V

L

Q

Q

Y

Y

W

W

Y

R

A

G

A

R

G

G

K

L

P

P

D

G

K

K

N

R

F

L

V

M

T

T

I

W

R

R

S

G

G

G

Y
|
Y

H
|
H

G
|
G

D

D

T

T

W

F

N

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

G

T

S

D

S

V

L

L

P

A

V

A

R

Q

Y

V

F

F

V

A

P

P

A

Q

P

V

S

P

S

R

R

D

F

Y

D

D

G

-

E

-

W

-

N

-

P

P

D

A

E

Y

I

S

I

A

P

A

L

F

R

E

E

A

T

Q

I

L

E

A

K

Q

H

H

S

A

K

G

E

E

L

L

A

A

L

V

I

V

L

V

E
|
E

P

P

I

V

V

V

Q

Q

G

G

A
|
A

G

G

M

M

W

R

F

F

Y

H

H

D

P

P

Q

R

Y

Y

L

L

R

H

E

D

A

L

E

R

K

D

L

I

C

C

K

R

E

R

H

Y

D

E

I

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

W

A

E

D

H

H

A

A

G

G

V

V

E

S

P

P

D

D

I

I

M

M

C

C

I

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

M

L

T

S

L

L

S

A

A

A

V

T

L

L

A

C

S

T

N

A

Q

D

I

V

A

A

D

H

T

T

I

I

S

S

N

A

H

G

A

A

P

A

K

G

A

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

V

V

A

S

C

V

A

A

S

S

V

V

R

E

L

L

D

G

S

Q

G

D

W

W

A

R

E

T

N

R

V

I

K

T

R

E

I

L

E

A

A

A

Q

G

L

L

K

T

E

A

E

G

L

L

A

D

P

T

A

A

R

R

K

A

F

L

P

P

Q

A

V

V

A

T

D

D

V

V

R

R

I

V

L

C

G

G

A

A

I

I

G

G

V

V

I

I

Q

E

T

C

E

D

R

R

S

P

V

V

S

D

M

L

A

A

Y

V

M

A

Q

T

R

P

R

A

F

A

V

L

E

D

E

R

G

G

I

V

W

W

V

L

R

R

P

P

F

F

G

R

K

N

L

L

V

V

Y
|
Y

L

A

M

M

P

P

F

Y

I

I

I

C

S

T

P

P

E

A

Q

E

L

I

S

T

K

Q

L

I

T

T

S

S

G

A

V

M

L

V

K

E

I

V

V

A

R

R

active site: Y18 (= Y396), Y150 (= Y524), E213 (= E591), D247 (= D625), A250 (= A628), K276 (= K654), Y400 (= Y778)
binding N-(1,2,3-benzothiadiazol-5-yl)-4-phenylpiperazine-1-carboxamide: P17 (= P395), Y18 (= Y396), W57 (= W431), M84 (= M458), G86 (= G460), Y150 (= Y524), C161 (= C535), G165 (≠ T539), G166 (= G540), A219 (= A597)
binding pyridoxal-5'-phosphate: G117 (= G491), S118 (= S492), Y150 (= Y524), H151 (= H525), G152 (= G526), E213 (= E591), D247 (= D625), I249 (= I627), K276 (= K654), P310 (= P688), T311 (= T689)

4wygA Crystal structure of 7,8-diaminopelargonic acid synthase (bioa) from mycobacterium tuberculosis complexed with a fragment hit (see paper)
50% identity, 52% coverage: 388:802/804 of query aligns to 10:424/429 of 4wygA

query
sites
4wygA

D

D

R

G

E

A

H

H

L

L

W

W

H

H

P

P

Y
|
Y

T

S

S

S

T

I

T

G

-

R

D

E

P

A

L

V

P

S

V

P

Y

V

K

V

V

A

K

V

R

A

A

A

D

H

G

G

A

A

T

W

I

L

T

T

L

L

-

I

E

R

D

D

G

G

R

Q

T

P

L

I

-

E

-

V

I

L

E

D

G

A

M

M

S

S

W
|
W

C

T

A

A

V

I

H

H

G

G

Y

H

N

G

H

H

P

P

V

A

L

L

N

D

Q

Q

A

A

A

L

K

T

D

T

Q

Q

L

L

D

R

K

V

M

M

S

N

H

H

V

V

M

M

F

F

G

G

L

L

T

T

H

H

D

E

P

P

A

A

I

A

E

R

L

L

G

A

K

K

L

L

L

V

P

D

L

I

V

T

P

P

P

A

S

G

M

L

Q

D

K

T

I

V

F

F

Y

F

A

S

D

D

S

S

G
|
G

S
|
S

V

V

A

S

V

V

E

E

V

V

A

A

L

A

K

K

M

M

A

A

V

L

Q

Q

Y

Y

W

W

Y

R

A

G

A

R

G

G

K

L

P

P

D

G

K

K

N

R

F

L

V

M

T

T

I

W

R

R

S

G

G

G

Y
|
Y

H
|
H

G

G

D

D

T

T

W

F

N

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

G

T

S

D

S

V

L

L

P

A

V

A

R

Q

Y

V

F

F

V

A

P

P

A

Q

P

V

S

P

S

R

R

D

F

Y

D

D

G

-

E

-

W

-

N

-

P

P

D

A

E

Y

I

S

I

A

P

A

L

F

R

E

E

A

T

Q

I

L

E

A

K

Q

H

H

S

A

K

G

E

E

L

L

A

A

L

V

I

V

L

V

E
|
E

P

P

I

V

V

V

Q

Q

G

G

A
|
A

G

G

M

M

W

R

F

F

Y

H

H

D

P

P

Q

R

Y

Y

L

L

R

H

E

D

A

L

E

R

K

D

L

I

C

C

K

R

E

R

H

Y

D

E

I

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

W

A

E

D

H

H

A

A

G

G

V

V

E

S

P

P

D

D

I

I

M

M

C

C

I

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

M

L

T

S

L

L

S

A

A

A

V

T

L

L

A

C

S

T

N

A

Q

D

I

V

A

A

D

H

T

T

I

I

S

S

N

A

H

G

A

A

P

A

K

G

A

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

V

V

A

S

C

V

A

A

S

S

V

V

R

E

L

L

D

G

S

Q

G

D

W

W

A

R

E

T

N

R

V

I

K

T

R

E

I

L

E

A

A

A

Q

G

L

L

K

T

E

A

E

G

L

L

A

D

P

T

A

A

R

R

K

A

F

L

P

P

Q

A

V

V

A

T

D

D

V

V

R

R

I

V

L

C

G

G

A

A

I

I

G

G

V

V

I

I

Q

E

T

C

E

D

R

R

S

P

V

V

S

D

M

L

A

A

Y

V

M

A

Q

T

R

P

R

A

F

A

V

L

E

D

E

R

G

G

I

V

W

W

V

L

R

R

P

P

F
|
F

G

R

K

N

L

L

V

V

Y
|
Y

L

A

M

M

P

P

F

Y

I

I

I

C

S

T

P

P

E

A

Q

E

L

I

S

T

K

Q

L

I

T

T

S

S

G

A

V

M

L

V

K

E

I

V

V

A

R

R

active site: Y18 (= Y396), Y150 (= Y524), E213 (= E591), D247 (= D625), A250 (= A628), K276 (= K654), Y400 (= Y778)
binding 1-{4-[(4-chloro-1H-pyrazol-1-yl)methyl]phenyl}methanamine: Y18 (= Y396), W57 (= W431), W58 (= W432), Y150 (= Y524), A219 (= A597), F395 (= F773)
binding pyridoxal-5'-phosphate: G117 (= G491), S118 (= S492), Y150 (= Y524), H151 (= H525), E213 (= E591), D247 (= D625), I249 (= I627), K276 (= K654), P310 (= P688), T311 (= T689)

4wyeA Crystal structure of 7,8-diaminopelargonic acid synthase (bioa) from mycobacterium tuberculosis complexed with a dsf fragment hit (see paper)
50% identity, 52% coverage: 388:802/804 of query aligns to 10:424/429 of 4wyeA

query
sites
4wyeA

D

D

R

G

E

A

H

H

L

L

W

W

H

H

P

P

Y
|
Y

T

S

S

S

T

I

T

G

-

R

D

E

P

A

L

V

P

S

V

P

Y

V

K

V

V

A

K

V

R

A

A

A

D

H

G

G

A

A

T

W

I

L

T

T

L

L

-

I

E

R

D

D

G

G

R

Q

T

P

L

I

-

E

-

V

I

L

E

D

G

A

M

M

S

S

W
|
W

C

T

A

A

V

I

H

H

G

G

Y

H

N

G

H

H

P

P

V

A

L

L

N

D

Q

Q

A

A

A

L

K

T

D

T

Q

Q

L

L

D

R

K

V

M

M

S

N

H

H

V

V

M

M

F

F

G

G

L

L

T

T

H

H

D

E

P

P

A

A

I

A

E

R

L

L

G

A

K

K

L

L

L

V

P

D

L

I

V

T

P

P

P

A

S

G

M

L

Q

D

K

T

I

V

F

F

Y

F

A

S

D

D

S

S

G
|
G

S
|
S

V

V

A

S

V

V

E

E

V

V

A

A

L

A

K

K

M

M

A

A

V

L

Q

Q

Y

Y

W

W

Y

R

A

G

A

R

G

G

K

L

P

P

D

G

K

K

N

R

F

L

V

M

T

T

I

W

R

R

S

G

G

G

Y
|
Y

H
|
H

G
|
G

D

D

T

T

W

F

N

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

G

T

S

D

S

V

L

L

P

A

V

A

R

Q

Y

V

F

F

V

A

P

P

A

Q

P

V

S

P

S

R

R

D

F

Y

D

D

G

-

E

-

W

-

N

-

P

P

D

A

E

Y

I

S

I

A

P

A

L

F

R

E

E

A

T

Q

I

L

E

A

K

Q

H

H

S

A

K

G

E

E

L

L

A

A

L

V

I

V

L

V

E
|
E

P

P

I

V

V

V

Q

Q

G

G

A
|
A

G

G

M

M

W

R

F

F

Y

H

H

D

P

P

Q

R

Y

Y

L

L

R

H

E

D

A

L

E

R

K

D

L

I

C

C

K

R

E

R

H

Y

D

E

I

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

W

A

E

D

H

H

A

A

G

G

V

V

E

S

P

P

D

D

I

I

M

M

C

C

I

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

M

L

T

S

L

L

S

A

A

A

V

T

L

L

A

C

S

T

N

A

Q

D

I

V

A

A

D

H

T

T

I

I

S

S

N

A

H

G

A

A

P

A

K

G

A

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

V

V

A

S

C

V

A

A

S

S

V

V

R

E

L

L

D

G

S

Q

G

D

W

W

A

R

E

T

N

R

V

I

K

T

R

E

I

L

E

A

A

A

Q

G

L

L

K

T

E

A

E

G

L

L

A

D

P

T

A

A

R

R

K

A

F

L

P

P

Q

A

V

V

A

T

D

D

V

V

R

R

I

V

L

C

G

G

A

A

I

I

G

G

V

V

I

I

Q

E

T

C

E

D

R

R

S

P

V

V

S

D

M

L

A

A

Y

V

M

A

Q

T

R

P

R

A

F

A

V

L

E

D

E

R

G

G

I

V

W

W

V

L

R

R

P

P

F
|
F

G

R

K

N

L

L

V

V

Y
|
Y

L

A

M

M

P

P

F

Y

I

I

I

C

S

T

P

P

E

A

Q

E

L

I

S

T

K

Q

L

I

T

T

S

S

G

A

V

M

L

V

K

E

I

V

V

A

R

R

active site: Y18 (= Y396), Y150 (= Y524), E213 (= E591), D247 (= D625), A250 (= A628), K276 (= K654), Y400 (= Y778)
binding phenyl(piperidin-4-yl)methanone: Y18 (= Y396), W57 (= W431), W58 (= W432), A219 (= A597), F395 (= F773), Y400 (= Y778)
binding pyridoxal-5'-phosphate: G117 (= G491), S118 (= S492), Y150 (= Y524), H151 (= H525), G152 (= G526), E213 (= E591), D247 (= D625), I249 (= I627), K276 (= K654), P310 (= P688), T311 (= T689)

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)
50% identity, 52% coverage: 388:802/804 of query aligns to 10:424/429 of 4w1xA

query
sites
4w1xA

D

D

R

G

E

A

H

H

L

L

W

W

H

H

P
|
P

Y
|
Y

T

S

S

S

T

I

T

G

-

R

D

E

P

A

L

V

P

S

V

P

Y

V

K

V

V

A

K

V

R

A

A

A

D

H

G

G

A

A

T

W

I

L

T

T

L

L

-

I

E

R

D

D

G

G

R

Q

T

P

L

I

-

E

-

V

I

L

E

D

G

A

M

M

S

S

W
|
W

W

W

C

T

A

A

V

I

H

H

G

G

Y

H

N

G

H

H

P

P

V

A

L

L

N

D

Q

Q

A

A

A

L

K

T

D

T

Q

Q

L

L

D

R

K

V

M

M

S

N

H

H

V

V

M
|
M

F

F

G
|
G

G

G

L

L

T

T

H

H

D

E

P

P

A

A

I

A

E

R

L

L

G

A

K

K

L

L

L

V

P

D

L

I

V

T

P

P

P

A

S

G

M

L

Q

D

K

T

I

V

F

F

Y

F

A

S

D

D

S

S

G
|
G

S
|
S

V

V

A

S

V

V

E

E

V

V

A

A

L

A

K

K

M

M

A

A

V

L

Q

Q

Y

Y

W

W

Y

R

A

G

A

R

G

G

K

L

P

P

D

G

K

K

N

R

F

L

V

M

T

T

I

W

R

R

S

G

G

G

Y
|
Y

H
|
H

G
|
G

D

D

T

T

W

F

N

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

G

T

S

D

S

V

L

L

P

A

V

A

R

Q

Y

V

F

F

V

A

P

P

A

Q

P

V

S

P

S

R

R

D

F

Y

D

D

G

-

E

-

W

-

N

-

P

P

D

A

E

Y

I

S

I

A

P

A

L

F

R

E

E

A

T

Q

I

L

E

A

K

Q

H

H

S

A

K

G

E

E

L

L

A

A

L

V

I

V

L

V

E
|
E

P

P

I

V

V

V

Q

Q

G

G

A
|
A

G

G

M

M

W

R

F

F

Y

H

H

D

P

P

Q

R

Y

Y

L

L

R

H

E

D

A

L

E

R

K

D

L

I

C

C

K

R

E

R

H

Y

D

E

I

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

W

A

E

D

H

H

A

A

G

G

V

V

E

S

P

P

D

D

I

I

M

M

C

C

I

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

M

L

T

S

L

L

S

A

A

A

V

T

L

L

A

C

S

T

N

A

Q

D

I

V

A

A

D

H

T

T

I

I

S

S

N

A

H

G

A

A

P

A

K

G

A

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

V

V

A

S

C

V

A

A

S

S

V

V

R

E

L

L

D

G

S

Q

G

D

W

W

A

R

E

T

N

R

V

I

K

T

R

E

I

L

E

A

A

A

Q

G

L

L

K

T

E

A

E

G

L

L

A

D

P

T

A

A

R

R

K

A

F

L

P

P

Q

A

V

V

A

T

D

D

V

V

R

R

I

V

L

C

G

G

A

A

I

I

G

G

V

V

I

I

Q

E

T

C

E

D

R

R

S

P

V

V

S

D

M

L

A

A

Y

V

M

A

Q

T

R

P

R

A

F

A

V

L

E

D

E

R

G

G

I

V

W

W

V

L

R

R

P

P

F

F

G

R

K

N

L

L

V

V

Y
|
Y

L

A

M

M

P

P

F

Y

I

I

I

C

S

T

P

P

E

A

Q

E

L

I

S

T

K

Q

L

I

T

T

S

S

G

A

V

M

L

V

K

E

I

V

V

A

R

R

active site: Y18 (= Y396), Y150 (= Y524), E213 (= E591), D247 (= D625), A250 (= A628), K276 (= K654), Y400 (= Y778)
binding 1-{4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl}ethanone: P17 (= P395), Y18 (= Y396), W57 (= W431), M84 (= M458), G86 (= G460), Y150 (= Y524), G165 (≠ T539), G166 (= G540), A219 (= A597), G309 (= G687), T311 (= T689)
binding pyridoxal-5'-phosphate: G117 (= G491), S118 (= S492), Y150 (= Y524), H151 (= H525), G152 (= G526), E213 (= E591), D247 (= D625), I249 (= I627), K276 (= K654), P310 (= P688), T311 (= T689)

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)
50% identity, 52% coverage: 388:802/804 of query aligns to 10:424/429 of 4w1wA

query
sites
4w1wA

D

D

R

G

E

A

H

H

L

L

W

W

H

H

P
|
P

Y
|
Y

T

S

S

S

T

I

T

G

-

R

D

E

P

A

L

V

P

S

V

P

Y

V

K

V

V

A

K

V

R

A

A

A

D

H

G

G

A

A

T

W

I

L

T

T

L

L

-

I

E

R

D

D

G

G

R

Q

T

P

L

I

-

E

-

V

I

L

E

D

G

A

M

M

S

S

W
|
W

W

W

C

T

A

A

V

I

H

H

G

G

Y

H

N

G

H

H

P

P

V

A

L

L

N

D

Q

Q

A

A

A

L

K

T

D

T

Q

Q

L

L

D

R

K

V

M

M

S

N

H

H

V

V

M
|
M

F

F

G
|
G

G

G

L

L

T

T

H

H

D

E

P

P

A

A

I

A

E

R

L

L

G

A

K

K

L

L

L

V

P

D

L

I

V

T

P

P

P

A

S

G

M

L

Q

D

K

T

I

V

F

F

Y

F

A

S

D

D

S

S

G
|
G

S
|
S

V

V

A

S

V

V

E

E

V

V

A

A

L

A

K

K

M

M

A

A

V

L

Q

Q

Y

Y

W

W

Y

R

A

G

A

R

G

G

K

L

P

P

D

G

K

K

N

R

F

L

V

M

T

T

I

W

R

R

S

G

G

G

Y
|
Y

H
|
H

G
|
G

D

D

T

T

W

F

N

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

G

T

S

D

S

V

L

L

P

A

V

A

R

Q

Y

V

F

F

V

A

P

P

A

Q

P

V

S

P

S

R

R

D

F

Y

D

D

G

-

E

-

W

-

N

-

P

P

D

A

E

Y

I

S

I

A

P

A

L

F

R

E

E

A

T

Q

I

L

E

A

K

Q

H

H

S

A

K

G

E

E

L

L

A

A

L

V

I

V

L

V

E
|
E

P

P

I

V

V

V

Q

Q

G

G

A

A

G

G

M

M

W

R

F

F

Y

H

H

D

P

P

Q

R

Y

Y

L

L

R

H

E

D

A

L

E

R

K

D

L

I

C

C

K

R

E

R

H

Y

D

E

I

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

W

A

E

D

H

H

A

A

G

G

V

V

E

S

P

P

D

D

I

I

M

M

C

C

I

V

G

G

K
|
K

A

A

L

L

T

T

G

G

Y

Y

M

L

T

S

L

L

S

A

A

A

V

T

L

L

A

C

S

T

N

A

Q

D

I

V

A

A

D

H

T

T

I

I

S

S

N

A

H

G

A

A

P

A

K

G

A

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

V

V

A

S

C

V

A

A

S

S

V

V

R

E

L

L

D

G

S

Q

G

D

W

W

A

R

E

T

N

R

V

I

K

T

R

E

I

L

E

A

A

A

Q

G

L

L

K

T

E

A

E

G

L

L

A

D

P

T

A

A

R

R

K

A

F

L

P

P

Q

A

V

V

A

T

D

D

V

V

R

R

I

V

L

C

G

G

A

A

I

I

G

G

V

V

I

I

Q

E

T

C

E

D

R

R

S

P

V

V

S

D

M

L

A

A

Y

V

M

A

Q

T

R

P

R

A

F

A

V

L

E

D

E

R

G

G

I

V

W

W

V

L

R
|
R

P

P

F

F

G

R

K

N

L

L

V

V

Y
|
Y

L

A

M

M

P

P

F

Y

I

I

I

C

S

T

P

P

E

A

Q

E

L

I

S

T

K

Q

L

I

T

T

S

S

G

A

V

M

L

V

K

E

I

V

V

A

R

R

active site: Y18 (= Y396), Y150 (= Y524), E213 (= E591), D247 (= D625), A250 (= A628), K276 (= K654), Y400 (= Y778)
binding 7-(diethylamino)-3-(thiophen-2-ylcarbonyl)-2H-chromen-2-one: P17 (= P395), Y18 (= Y396), W57 (= W431), M84 (= M458), G86 (= G460), Y150 (= Y524), G165 (≠ T539), G309 (= G687), P310 (= P688), R393 (= R771)
binding pyridoxal-5'-phosphate: G117 (= G491), S118 (= S492), Y150 (= Y524), H151 (= H525), G152 (= G526), E213 (= E591), D247 (= D625), I249 (= I627), K276 (= K654), P310 (= P688), T311 (= T689)

Query Sequence

>350970 BT1442 adenosylmethionine-8-amino-7-oxononanoate aminotransferase (NCBI ptt file)
MKKQRHIQTTRSLLSRFRYWGRKNYAAFASMGREFQIGHLHTNVVDVALRKQNAKVTIPY
HTFMTLQEIKDQVLAGFDISSAQATWLANMADSEALYAAAHEITITCASHEFDMCSIINA
KSGRCPENCKWCAQSSHYKTQAEIYDLLPAEECLRQAKYNESQDVNRFSLVTSGRKPSPK
QISQLCDAARLMRKHSSIQLCASLGLLNEEELRALHTAGITRYHCNLETAPSYFPTLCST
HTQEQKLATLDAARRVGMDICCGGIIGMGETMEQRIEFAFTLAELNVQSIPINLLSPIPG
TPLENEKALSEEEILRTIALFRFINPTAFLRFAGGRSQLTPEAMRKALFVGINSAIVGDL
LTTLGSKVSDDKKMILEEGYHFADSQFDREHLWHPYTSTTDPLPVYKVKRADGATITLED
GRTLIEGMSSWWCAVHGYNHPVLNQAAKDQLDKMSHVMFGGLTHDPAIELGKLLLPLVPP
SMQKIFYADSGSVAVEVALKMAVQYWYAAGKPDKNNFVTIRSGYHGDTWNAMSVCDPVTG
MHSLFGSSLPVRYFVPAPSSRFDGEWNPDEIIPLRETIEKHSKELAALILEPIVQGAGGM
WFYHPQYLREAEKLCKEHDILLIFDEIATGFGRTGKLFAWEHAGVEPDIMCIGKALTGGY
MTLSAVLASNQIADTISNHAPKAFMHGPTFMGNPLACAVACASVRLLLDSGWAENVKRIE
AQLKEELAPARKFPQVADVRILGAIGVIQTERSVSMAYMQRRFVEEGIWVRPFGKLVYLM
PPFIISPEQLSKLTSGVLKIVREM

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