SitesBLAST

6oi8A Crystal structure of haemophilus influenzae biotin carboxylase complexed with 7-((1r,5s,6s)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl)- 6-(2-chloro-6-(pyridin-3-yl)phenyl)pyrido[2,3-d]pyrimidin-2-amine (see paper)
55% identity, 98% coverage: 1:440/450 of query aligns to 1:436/440 of 6oi8A

query
sites
6oi8A

M

M

F

L

K

E

K

K

I

V

L

V

I

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

V

I

I

L

R

R

T

A

C

C

R

K

E

E

M

L

G

G

I

I

K

K

T

T

V

V

A

A

V

V

Y

H

S

S

T

T

A

A

D

D

A

R

D

D

S

L

L

K

H

H

V

V

R

L

F

L

A

A

D

D

E

E

A

T

V

I

C

C

I

I

G

G

P

P

A

A

P

P

S

S

A

A

Q

K

S

S

Y

Y

L

L

K

N

M

I

Q

P

N

A

I

I

A

A

E

E

I

V

T

T

N

G

A

A

D

D

A

A

I

I

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

S

S

E

E

N

N

A

A

K

D

F

F

S

A

E

E

L

Q

C

V

Q

E

K

R

H

S

G

G

I

F

K

T

F

F

I

I

G

G

A

P

S

T

P

A

D

D

M

V

I

I

D

R

K

L

M

M

G

G

D

D

K
|
K

A

V

T

S

A

A

K

I

E

K

T

A

M

M

K

K

A

K

A

A

G

G

V

V

P

P

C

C

V

V

P

P

G

G

S

S

D

D

G

G

L

P

L

V

E

S

S

N

-

D

L

I

D

A

H

K

A

N

R

K

K

E

V

I

A

A

K

K

E

R

I

I

G

G

Y

Y

P

P

V

I

M
x
I

M

I

K
|
K

A

A

T

S

A

G

G

-

K

-

G

G

M
|
M

R

R

E

V

I

V

F

R

K

S

D

E

D

D

E

A

L

L

E

E

K

E

A

S

W

I

E

A

S

M

A

T

R

K

Q

A

E

E

A

A

A

K

A

A

S

A

F

F

G

N

N

N

D
|
D

G

M

M

V

Y

Y

M

M

E
|
E

K

K

L
x
Y

I
x
L

V

E

D

N

P

P

R

R

H
|
H

I

V

E

E

I

I

Q

Q

V

V

V

L

G

A

D

D

S

T

Y

H

G

G

K

N

A

A

C

V

H

Y

L

L

S

A

E

E

R

R

D

D

C

C

S

S

I

M

Q
|
Q

R

R

R
|
R

H

H

Q

Q

K

K

L

V

T

V

E

E

T

A

P

P

S

A

P

P

F

G

M

I

T

T

D

E

E

E

L

V

R

R

L

R

K

D

M

I

G

G

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S

A

R

A

C

V

A

K

N

A

A

A

C

E

V

Y

E

I

I

K

G

Y

Y

E

R

G

G

A

A

G

G

T
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T

I

F

E
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E

F

F

L
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L

V

Y

D

E

K

-

D

N

R

G

N

E

F

F

Y

Y

F

F

M

I

E
|
E

M

M

N
|
N

T

T

R
|
R

I

I

Q

Q

V

V

E
|
E

H

H

P

P

I

V

T

T

E

E

Q

M

V

I

I

T

D

G

Y

V

D

D

L

L

I

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K

E

E

Q

Q

I

L

L

R

V

I

A

A

G

G

V

L

P

P

I

I

S

S

G

F

K

K

N

Q

Y

E

L

D

P

I

Q

K

L

V

-

K

-

G

H

H

S

A

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M

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

D

D

P

P

F

-

N

K

D

T

F

F

R

L

P

P

S

S

P

P

G

G

K

K

I

V

T

N

T

H

L

L

H

H

A

S

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P

G

G

H

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G

G

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V

R

R

L

W

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D

T

S

H

H

V

V

Y

Y

S

G

G

G

Y

Y

T

T

I

V

P

P

N

H

Y

Y

D

D

S

S

M

M

I

I

A

A

K

K

L

L

I

I

T

T

T

Y

A

G

Q

D

T

T

R

R

E

E

E

V

A

A

I

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S

R

K

R

M

M

K

Q

R

N

A

A

L

L

D

S

E

E

F

T

V

I

I

I

E

D

G

G

I

I

K

K

T

T

T

N

I

I

P

P

F

L

H

H

R

E

Q

L

L

I

M

L

D

E

N

D

P

E

D

N

Y

F

V

Q

A

K

G

G

N

G

Y

T

T

N

T
x
I

A

H

F

Y

M

L

E

E

active site: K116 (= K116), K159 (= K158), D191 (= D195), H204 (= H208), R230 (= R234), T269 (= T273), E271 (= E275), E283 (= E288), N285 (= N290), R287 (= R292), E291 (= E296), R333 (= R336)
binding 7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-[2-chloro-6-(pyridin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-2-amine: I157 (≠ M156), K159 (= K158), M164 (= M168), E196 (= E200), Y198 (≠ L202), L199 (≠ I203), H204 (= H208), Q228 (= Q232), E271 (= E275), L273 (= L277), E283 (= E288), I432 (≠ T436)

4mv3A Crystal structure of biotin carboxylase from haemophilus influenzae in complex with amppcp and bicarbonate (see paper)
55% identity, 98% coverage: 1:440/450 of query aligns to 1:435/439 of 4mv3A

query
sites
4mv3A

M

M

F

L

K

E

K

K

I

V

L

V

I

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

V

I

I

L

R

R

T

A

C

C

R

K

E

E

M

L

G

G

I

I

K

K

T

T

V

V

A

A

V

V

Y

H

S

S

T

T

A

A

D

D

A

R

D

D

S

L

L

K

H

H

V

V

R

L

F

L

A

A

D

D

E

E

A

T

V

I

C

C

I

I

G

G

P

P

A

A

P

P

S

S

A

A

Q

K

S

S

Y

Y

L

L

K

N

M

I

Q

P

N

A

I

I

A

A

E

E

I

V

T

T

N

G

A

A

D

D

A

A

I

I

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

S

S

E

E

N

N

A

A

K

D

F

F

S

A

E

E

L

Q

C

V

Q

E

K

R

H

S

G

G

I

F

K

T

F

F

I

I

G

G

A

P

S

T

P

A

D

D

M

V

I

I

D

R

K

L

M

M

G

G

D

D

K
|
K

A

V

T

S

A

A

K

I

E

K

T

A

M

M

K

K

A

K

A

A

G

G

V

V

P

P

C

C

V

V

P

P

G

G

S

S

D

D

G

G

L

P

L

V

E

S

S

N

-

D

L

I

D

A

H

K

A

N

R

K

K

E

V

I

A

A

K

K

E

R

I

I

G

G

Y

Y

P

P

V

I

M

I

K
|
K

A

A

T

S

A

-

G

-

K

-

G

G

M
|
M

R

R

E

V

I

V

F

R

K

S

D

E

D

D

E

A

L

L

E

E

K

E

A

S

W

I

E

A

S

M

A

T

R

K

Q

A

E

E

A

A

A

K

A

A

S

A

F

F

G

N

N

N

D
|
D

G

M

M

V

Y

Y

M

M

E
|
E

K

K

L
x
Y

I
x
L

V

E

D

N

P

P

R

R

H
|
H

I

V

E

E

I

I

Q

Q

V

V

V

L

G

A

D

D

S

T

Y

H

G

G

K

N

A

A

C

V

H

Y

L

L

S

A

E

E

R

R

D

D

C

C

S

S

I

M

Q

Q

R

R

R
|
R

H

H

Q

Q

K

K

L

V

T

V

E

E

T

A

P

P

S

A

P

P

F

G

M

I

T

T

D

E

E

E

L

V

R

R

L

R

K

D

M

I

G

G

E

S

A

R

A

C

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A

K

N

A

A

A

C

E

V

Y

E

I

I

K

G

Y

Y

E

R

G

G

A

A

G

G

T
|
T

I

F

E
|
E

F

F

L
|
L

V

Y

D

E

K

-

D

N

R

G

N

E

F

F

Y

Y

F

F

M

I

E
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E

M

M

N
|
N

T

T

R
|
R

I

I

Q
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Q

V
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V

E
|
E

H

H

P

P

I

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T

T

E

E

Q

M

V

I

I

T

D

G

Y

V

D

D

L

L

I

V

R

K

E

E

Q

Q

I

L

L

R

V

I

A

A

G

G

V

L

P

P

I

I

S

S

G

F

K

K

N

Q

Y

E

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D

P

I

Q

K

L

V

-

K

-

G

H

H

S

A

I

M

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

D

D

P

P

F

-

N

K

D

T

F

F

R

L

P

P

S

S

P

P

G

G

K

K

I

V

T

N

T

H

L

L

H

H

A

S

P

P

G

G

H

L

G

G

V

V

R

R

L

W

D

D

T

S

H

H

V

V

Y

Y

S

G

G

G

Y

Y

T

T

I

V

P

P

N

H

Y

Y

D

D

S

S

M

M

I

I

A

A

K

K

L

L

I

I

T

T

T

Y

A

G

Q

D

T

T

R

R

E

E

E

V

A

A

I

I

S

R

K

R

M

M

K

Q

R

N

A

A

L

L

D

S

E

E

F

T

V

I

I

I

E

D

G

G

I

I

K

K

T

T

T

N

I

I

P

P

F

L

H

H

R

E

Q

L

L

I

M

L

D

E

N

D

P

E

D

N

Y

F

V

Q

A

K

G

G

N

G

Y

T

T

N

T

I

A

H

F

Y

M

L

E

E

active site: K116 (= K116), K159 (= K158), D190 (= D195), H203 (= H208), R229 (= R234), T268 (= T273), E270 (= E275), E282 (= E288), N284 (= N290), R286 (= R292), E290 (= E296), R332 (= R336)
binding phosphomethylphosphonic acid adenylate ester: K159 (= K158), M163 (= M168), E195 (= E200), Y197 (≠ L202), L198 (≠ I203), E270 (= E275), L272 (= L277), E282 (= E288)
binding bicarbonate ion: R286 (= R292), Q288 (= Q294), V289 (= V295)

2vr1A Crystal structure of biotin carboxylase from e. Coli in complex with atp analog, adpcf2p. (see paper)
56% identity, 98% coverage: 1:440/450 of query aligns to 1:439/444 of 2vr1A

query
sites
2vr1A

M

M

F

L

K

D

K

K

I

I

L

V

I

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

V

I

I

L

R

R

T

A

C

C

R

K

E

E

M

L

G

G

I

I

K

K

T

T

V

V

A

A

V

V

Y

H

S

S

T

S

A

A

D

D

A

R

D

D

S

L

L

K

H

H

V

V

R

L

F

L

A

A

D

D

E

E

A

T

V

V

C

C

I

I

G

G

P

P

A

A

P

P

S

S

A

V

Q

K

S

S

Y

Y

L

L

K

N

M

I

Q

P

N

A

I

I

A

S

A

A

E

E

I

I

T

T

N

G

A

A

D

V

A

A

I

I

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

S

S

E

E

N

N

A

A

K

N

F

F

S

A

E

E

L

Q

C

V

Q

E

K

R

H

S

G

G

I

F

K

I

F

F

I

I

G

G

A

P

S

K

P

A

D

E

M

T

I

I

D

R

K

L

M

M

G

G

D

D

K
|
K

A

V

T

S

A

A

K

I

E

A

T

A

M

M

K

K

A

K

A

A

G

G

V

V

P

P

C

C

V

V

P

P

G

G

S

S

D

D

G

G

L

P

L

L

-

G

E

D

S

D

L

M

D

D

H

K

A

N

R

R

K

A

V

I

A

A

K

K

E

R

I

I

G

G

Y

Y

P

P

V

V

M

I

K
|
K

A

A

T

S

A

-

G

-

G

G

K
x
R

G

G

M
|
M

R

R

E

V

I

V

F

R

K

G

D

D

D

A

E

E

L

L

E

A

K

Q

A

S

W

I

E

S

S

M

A

T

R

R

Q

A

E

E

A

A

A

K

A

A

S

A

F

F

G

S

N

N

D
|
D

G

M

M

V

Y

Y

M

M

E

E

K

K

L
x
Y

I
x
L

V

E

D

N

P

P

R

R

H
|
H

I

V

E

E

I

I

Q

Q

V

V

V

L

G

A

D

D

S

G

Y

Q

G

G

K

N

A

A

C

I

H

Y

L

L

S

A

E

E

R

R

D

D

C

C

S

S

I

M

Q

Q

R

R

R
|
R

H

H

Q

Q

K

K

L

V

T

V

E

E

T

A

P

P

S

A

P

P

F

G

M

I

T

T

D

P

E

E

L

L

R

R

L

R

K

Y

M

I

G

G

E

E

A

R

A

C

V

A

K

K

A

A

A

C

E

V

Y

D

I

I

K

G

Y

Y

E

R

G

G

A

A

G

G

T
|
T

I

F

E
|
E

F

F

L
|
L

V

F

D

E

K

-

D

N

R

G

N

E

F

F

Y

Y

F

F

M

I

E
|
E

M

M

N
|
N

T

T

R
|
R

I

I

Q

Q

V

V

E
|
E

H

H

P

P

I

V

T

T

E

E

Q

M

V

I

I

T

D

G

Y

V

D

D

L

L

I

I

R

K

E

E

Q

Q

I

L

L

R

V

I

A

A

G

G

V

Q

P

P

I

L

S

S

G

I

K

K

N

Q

Y

E

L

E

P

V

Q

H

L

V

-

R

-

G

H

H

S

A

I

V

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

D

D

P

P

F

-

N

N

D

T

F

F

R

L

P

P

S

S

P

P

G

G

K

K

I

I

T

T

T

R

L

F

H

H

A

A

P

P

G

G

H

F

G

G

V

V

R

R

L

W

D

E

T

S

H

H

V

I

Y

Y

S

A

G

G

Y

Y

T

T

I

V

P

P

N

Y

Y

Y

D

D

S

S

M

M

I

I

A

G

K

K

L

L

I

I

T

C

T

Y

A

G

Q

E

T

N

R

R

E

D

E

V

A

A

I

I

S

A

K

R

M

M

K

K

R

N

A

A

L

L

D

Q

E

E

F

L

V

I

I

I

E

D

G

G

I

I

K

K

T

T

T

N

I

V

P

D

F

L

H

Q

R

I

Q

R

L

I

M

M

D

N

N

D

P

E

D

N

Y

F

V

Q

A

H

G

G

N

G

Y

T

T

N

T
x
I

A

H

F

Y

M

L

E

E

active site: K116 (= K116), K159 (= K158), D194 (= D195), H207 (= H208), R233 (= R234), T272 (= T273), E274 (= E275), E286 (= E288), N288 (= N290), R290 (= R292), E294 (= E296), R336 (= R336)
binding phosphodifluoromethylphosphonic acid-adenylate ester: K159 (= K158), R165 (≠ K166), M167 (= M168), Y201 (≠ L202), L202 (≠ I203), E274 (= E275), L276 (= L277), E286 (= E288), N288 (= N290), I435 (≠ T436)

2vpqB Crystal structure of biotin carboxylase from s. Aureus complexed with amppnp (see paper)
57% identity, 98% coverage: 3:444/450 of query aligns to 1:445/448 of 2vpqB

query
sites
2vpqB

K

K

I

V

L

L

I

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

V

R

R

V

I

I

I

R

R

T

A

C

C

R

R

E

D

M

L

G

G

I

I

K

Q

T

T

V

V

A

A

V

I

Y

Y

S

S

T

E

A

G

D

D

A

K

D

D

S

A

L

L

H

H

V

T

R

Q

F

I

A

A

D

D

E

E

A

A

V

Y

C

C

I

V

G

G

P

P

A

T

P

L

S

S

A

K

Q

D

S

S

Y

Y

L

L

K

N

M

I

Q

P

N

N

I

I

I

L

A

S

A

I

A

A

E

T

I

S

T

T

N

G

A

C

D

D

A

G

I

V

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

S

A

E

E

N

N

A

A

K

D

F

F

S

A

E

E

L

L

C

C

Q

E

K

A

H

C

G

Q

I

L

K

K

F

F

I

I

G

G

A

P

S

S

P

Y

D

Q

M

S

I

I

D

Q

K

K

M

M

G

G

D

I

K
|
K

A

D

T
x
V

A

A

K

K

E

A

T

E

M

M

K

I

A

K

A

A

G

N

V

V

P

P

C

V

V

V

P

P

G

G

S

S

D

D

G

G

L

L

L

M

E

K

S

D

L

V

D

S

H

E

A

A

R

K

K

K

V

I

A

A

K

K

E

K

I

I

G

G

Y

Y

P

P

V

V

M
x
I

M

I

K
|
K

A

A

T

T

A

A

G

G

G
|
G

G

G

G
|
G

K

K

G

G

M
x
I

R

R

E

V

I

A

F

R

K

D

D

E

D

K

E

E

L

L

E

E

K

T

A

G

W

F

E

R

S

M

A

T

R

E

Q

Q

E

E

A

A

A

Q

A

T

S

A

F

F

G

G

N

N

D

G

G

G

M

L

Y

Y

M

M

E

E

K

K

L
x
F

I
|
I

V

E

D

N

P

F

R

R

H
|
H

I

I

E

E

I

I

Q

Q

V

I

V

V

G

G

D

D

S

S

Y

Y

G

G

K

N

A

V

C

I

H

H

L

L

S

G

E

E

R

R

D

D

C

C

S

T

I

I

Q

Q

R

R

R
|
R

H

M

Q

Q

K

K

L

L

T

V

E

E

T

A

P

P

S

S

P

P

F

I

M

L

T

D

D

D

E

E

L

T

R

R

L

R

K

E

M

M

G

G

E

N

A

A

V

V

K

R

A

A

E

K

Y

A

I

V

K

N

Y

Y

E

E

G

N

A

A

G

G

T
|
T

I

I

E
|
E

F

F

L
x
I

V

Y

D

D

-

L

K

N

D

D

R

N

N

K

F

F

Y

Y

F

F

M
|
M

E
|
E

M

M

N
|
N

T

T

R
|
R

I

I

Q

Q

V

V

E
|
E

H

H

P

P

I

V

T

T

E

E

Q

M

V

V

I

T

D

G

Y

I

D

D

L

L

I

V

R

K

E

L

Q

Q

I

L

L

Q

V

V

A

A

A

M

G

G

-

D

-

V

V

L

P

P

I

Y

S

K

G

Q

K

E

N

D

Y

I

L

K

P

L

Q

T

L

G

H

H

S

A

I

I

E

E

C

F

R
|
R

I

I

N

N

A

A

E

E

D

N

P

P

F

Y

N

K

D

N

F

F

R

M

P

P

S

S

P

P

G

G

K

K

I

I

T

E

T

Q

L

Y

H

L

A

A

P

P

G

G

H

Y

G

G

V

V

R

R

L

I

D

E

T

S

H

A

V

C

Y

Y

S

T

G

N

Y

Y

T

T

I

I

P

P

N

Y

Y

Y

D

D

S

S

M

M

I

V

A

A

K

K

L

L

I

I

T

I

T

H

A

E

Q

P

T

T

R

R

E

D

E

E

A

A

I

I

S

M

K

A

M

G

K

I

R

R

A

A

L

L

D

S

E

E

F

F

V

V

I

V

E

L

G

G

I

I

K

D

T

T

I

I

P

P

F

F

H

H

R

I

Q

K

L

L

M

L

D

N

N

N

P

D

D

I

Y

F

V

R

A

S

G

G

N

K

Y

F

T

N

T

T

A

N

F

F

M

L

E

E

T

Q

F

N

K

S

I

I

active site: V116 (≠ T118), K156 (= K158), H206 (= H208), R232 (= R234), T271 (= T273), E273 (= E275), E287 (= E288), N289 (= N290), R291 (= R292), E295 (= E296), R337 (= R336)
binding phosphoaminophosphonic acid-adenylate ester: K114 (= K116), I154 (≠ M156), K156 (= K158), G161 (= G163), G163 (= G165), I166 (≠ M168), F200 (≠ L202), I201 (= I203), E273 (= E275), I275 (≠ L277), M286 (= M287), E287 (= E288)
binding magnesium ion: E273 (= E275), E287 (= E288)

P43873 Biotin carboxylase; Acetyl-coenzyme A carboxylase biotin carboxylase subunit A; EC 6.3.4.14 from Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd) (see paper)
56% identity, 98% coverage: 1:440/450 of query aligns to 1:441/448 of P43873

query
sites
P43873

M

M

F

L

K

E

K

K

I

V

L

V

I

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

V

I

I

L

R

R

T

A

C

C

R

K

E

E

M

L

G

G

I

I

K

K

T

T

V

V

A

A

V

V

Y

H

S

S

T

T

A

A

D

D

A

R

D

D

S

L

L

K

H

H

V

V

R

L

F

L

A

A

D

D

E

E

A

T

V

I

C

C

I

I

G

G

P

P

A

A

P

P

S

S

A

A

Q

K

S

S

Y

Y

L

L

K

N

M

I

Q

P

N

A

I

I

A

A

E

E

I

V

T

T

N

G

A

A

D

D

A

A

I

I

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

S

S

E

E

N

N

A

A

K

D

F

F

S

A

E

E

L

Q

C

V

Q

E

K

R

H

S

G

G

I

F

K

T

F

F

I

I

G

G

A

P

S

T

P

A

D

D

M

V

I

I

D

R

K

L

M

M

G

G

D

D

K
|
K

A

V

T

S

A

A

K

I

E

K

T

A

M

M

K

K

A

K

A

A

G

G

V

V

P

P

C

C

V

V

P

P

G

G

S

S

D

D

G

G

L

P

L

V

E

S

S

N

-

D

L

I

D

A

H

K

A

N

R

K

K

E

V

I

A

A

K

K

E

R

I

I

G

G

Y

Y

P

P

V

I

M

I

K
|
K

A

A

T

S

A

G

G

G

K

R

G

G

M

M

R

R

E

V

I

V

F

R

K

S

D

E

D

D

E

A

L

L

E

E

K

E

A

S

W

I

E

A

S

M

A

T

R

K

Q

A

E

E

A

A

A

K

A

A

S

A

F

F

G

N

N

N

D

D

G

M

M

V

Y

Y

M

M

E
|
E

K
|
K

L
x
Y

I
x
L

V

E

D

N

P

P

R

R

H

H

I

V

E

E

I

I

Q

Q

V

V

V

L

G

A

D

D

S

T

Y

H

G

G

K

N

A

A

C

V

H

Y

L

L

S

A

E

E

R

R

D

D

C

C

S

S

I

M

Q

Q

R

R

H

H

Q

Q

K

K

L

V

T

V

E

E

T

A

P

P

S

A

P

P

F

G

M

I

T

T

D

E

E

E

L

V

R

R

L

R

K

D

M

I

G

G

E

S

A

R

A

C

V

A

K

N

A

A

A

C

E

V

Y

E

I

I

K

G

Y

Y

E

R

G

G

A

A

G

G

T

T

I

F

E
|
E

F

F

L

L

V

Y

D

E

K

-

D

N

R

G

N

E

F

F

Y

Y

F

F

M

I

E
|
E

M

M

N
|
N

T

T

R

R

I

I

Q

Q

V

V

E

E

H

H

P

P

I

V

T

T

E

E

Q

M

V

I

I

T

D

G

Y

V

D

D

L

L

I

V

R

K

E

E

Q

Q

I

L

L

R

V

I

A

A

G

G

V

L

P

P

I

I

S

S

G

F

K

K

N

Q

Y

E

L

D

P

I

Q

K

L

V

-

K

-

G

H

H

S

A

I

M

E

E

C

C

R

R

I

I

N

N

A

A

E

E

D

D

P

P

F

-

N

K

D

T

F

F

R

L

P

P

S

S

P

P

G

G

K

K

I

V

T

N

T

H

L

L

H

H

A

S

P

P

G

G

H

L

G

G

V

V

R

R

L

W

D

D

T

S

H

H

V

V

Y

Y

S

G

G

G

Y

Y

T

T

I

V

P

P

N

H

Y

Y

D

D

S

S

M

M

I

I

A

A

K

K

L

L

I

I

T

T

T

Y

A

G

Q

D

T

T

R

R

E

E

E

V

A

A

I

I

S

R

K

R

M

M

K

Q

R

N

A

A

L

L

D

S

E

E

F

T

V

I

I

I

E

D

G

G

I

I

K

K

T

T

T

N

I

I

P

P

F

L

H

H

R

E

Q

L

L

I

M

L

D

E

N

D

P

E

D

N

Y

F

V

Q

A

K

G

G

N

G

Y

T

T

N

T

I

A

H

F

Y

M

L

E

E

K116 (= K116) binding ATP
K159 (= K158) binding ATP
EKYL 201:204 (≠ EKLI 200:203) binding ATP
E276 (= E275) binding ATP; binding Mg(2+)
E288 (= E288) binding ATP; binding Mg(2+)
N290 (= N290) binding Mg(2+)

6ojhA Crystal structure of haemophilus influenzae biotin carboxylase complexed with (r)-7-(3-aminopyrrolidin-1-yl)-6-(naphthalen-1-yl) pyrido[2,3-d]pyrimidin-2-amine
56% identity, 98% coverage: 1:440/450 of query aligns to 1:441/445 of 6ojhA

query
sites
6ojhA

M

M

F

L

K

E

K

K

I

V

L

V

I

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

V

I

I

L

R

R

T

A

C

C

R

K

E

E

M

L

G

G

I

I

K

K

T

T

V

V

A

A

V

V

Y

H

S

S

T

T

A

A

D

D

A

R

D

D

S

L

L

K

H

H

V

V

R

L

F

L

A

A

D

D

E

E

A

T

V

I

C

C

I

I

G

G

P

P

A

A

P

P

S

S

A

A

Q

K

S

S

Y

Y

L

L

K

N

M

I

Q

P

N

A

I

I

A

A

E

E

I

V

T

T

N

G

A

A

D

D

A

A

I

I

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

S

S

E

E

N

N

A

A

K

D

F

F

S

A

E

E

L

Q

C

V

Q

E

K

R

H

S

G

G

I

F

K

T

F

F

I

I

G

G

A

P

S

T

P

A

D

D

M

V

I

I

D

R

K

L

M

M

G

G

D

D

K
|
K

A

V

T

S

A

A

K

I

E

K

T

A

M

M

K

K

A

K

A

A

G

G

V

V

P

P

C

C

V

V

P

P

G

G

S

S

D

D

G

G

L

P

L

V

E

S

S

N

-

D

L

I

D

A

H

K

A

N

R

K

K

E

V

I

A

A

K

K

E

R

I

I

G

G

Y

Y

P

P

V

I

M

I

K
|
K

A

A

T

S

A

G

G

G

K

R

G

G

M
|
M

R

R

E

V

I

V

F

R

K

S

D

E

D

D

E

A

L

L

E

E

K

E

A

S

W

I

E

A

S

M

A

T

R

K

Q

A

E

E

A

A

A

K

A

A

S

A

F

F

G

N

N

N

D
|
D

G

M

M

V

Y

Y

M

M

E
|
E

K

K

L
x
Y

I
x
L

V

E

D

N

P

P

R

R

H
|
H

I

V

E

E

I

I

Q

Q

V

V

V

L

G

A

D

D

S

T

Y

H

G

G

K

N

A

A

C

V

H

Y

L

L

S

A

E

E

R

R

D

D

C

C

S

S

I

M

Q

Q

R

R

R
|
R

H
|
H

Q

Q

K

K

L

V

T

V

E

E

T

A

P

P

S

A

P

P

F

G

M

I

T

T

D

E

E

E

L

V

R

R

L

R

K

D

M

I

G

G

E

S

A

R

A

C

V

A

K

N

A

A

A

C

E

V

Y

E

I

I

K

G

Y

Y

E

R

G

G

A

A

G

G

T
|
T

I

F

E
|
E

F

F

L
|
L

V

Y

D

E

K

-

D

N

R

G

N

E

F

F

Y

Y

F

F

M

I

E
|
E

M

M

N
|
N

T

T

R
|
R

I

I

Q

Q

V

V

E
|
E

H

H

P

P

I

V

T

T

E

E

Q

M

V

I

I

T

D

G

Y

V

D

D

L

L

I

V

R

K

E

E

Q

Q

I

L

L

R

V

I

A

A

G

G

V

L

P

P

I

I

S

S

G

F

K

K

N

Q

Y

E

L

D

P

I

Q

K

L

V

-

K

-

G

H

H

S

A

I

M

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

D

D

P

P

F

-

N

K

D

T

F

F

R

L

P

P

S

S

P

P

G

G

K

K

I

V

T

N

T

H

L

L

H

H

A

S

P

P

G

G

H

L

G

G

V

V

R

R

L

W

D

D

T

S

H

H

V

V

Y

Y

S

G

G

G

Y

Y

T

T

I

V

P

P

N

H

Y

Y

D

D

S

S

M

M

I

I

A

A

K

K

L

L

I

I

T

T

T

Y

A

G

Q

D

T

T

R

R

E

E

E

V

A

A

I

I

S

R

K

R

M

M

K

Q

R

N

A

A

L

L

D

S

E

E

F

T

V

I

I

I

E

D

G

G

I

I

K

K

T

T

T

N

I

I

P

P

F

L

H

H

R

E

Q

L

L

I

M

L

D

E

N

D

P

E

D

N

Y

F

V

Q

A

K

G

G

N

G

Y

T

T

N

T
x
I

A

H

F

Y

M

L

E

E

active site: K116 (= K116), K159 (= K158), D196 (= D195), H209 (= H208), R235 (= R234), T274 (= T273), E276 (= E275), E288 (= E288), N290 (= N290), R292 (= R292), E296 (= E296), R338 (= R336)
binding calcium ion: E276 (= E275), E288 (= E288), N290 (= N290)
binding 7-[(3R)-3-aminopyrrolidin-1-yl]-6-(naphthalen-1-yl)pyrido[2,3-d]pyrimidin-2-amine: K159 (= K158), M169 (= M168), E201 (= E200), Y203 (≠ L202), L204 (≠ I203), H236 (= H235), L278 (= L277), E288 (= E288), I437 (≠ T436)

P24182 Biotin carboxylase; Acetyl-coenzyme A carboxylase biotin carboxylase subunit A; EC 6.3.4.14 from Escherichia coli (strain K12) (see 3 papers)
56% identity, 98% coverage: 1:440/450 of query aligns to 1:441/449 of P24182

query
sites
P24182

M

M

F

L

K

D

K

K

I

I

L

V

I

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

V

I

I

L

R
|
R

T

A

C

C

R

K

E
|
E

M

L

G

G

I

I

K

K

T

T

V

V

A

A

V

V

Y

H

S

S

T

S

A

A

D

D

A

R

D

D

S

L

L

K

H

H

V

V

R

L

F

L

A

A

D

D

E

E

A

T

V

V

C

C

I

I

G

G

P

P

A

A

P

P

S

S

A

V

Q

K

S

S

Y

Y

L

L

K

N

M

I

Q

P

N

A

I

I

A

S

A

A

E

E

I

I

T

T

N

G

A

A

D

V

A

A

I

I

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

S

S

E

E

N

N

A

A

K

N

F

F

S

A

E

E

L

Q

C

V

Q

E

K

R

H

S

G

G

I

F

K

I

F

F

I

I

G

G

A

P

S

K

P

A

D

E

M

T

I

I

D

R

K

L

M

M

G

G

D

D

K
|
K

A

V

T

S

A

A

K

I

E

A

T

A

M

M

K

K

A

K

A

A

G

G

V

V

P

P

C

C

V

V

P

P

G

G

S

S

D

D

G

G

L

P

L

L

-

G

E

D

S

D

L

M

D

D

H

K

A

N

R

R

K

A

V

I

A

A

K

K

E

R

I

I

G

G

Y

Y

P

P

V

V

M

I

K
|
K

A

A

T

S

A

G

G

G

G
|
G

K

R

G

G

M

M

R

R

E

V

I

V

F

R

K

G

D

D

D

A

E

E

L

L

E

A

K

Q

A

S

W

I

E

S

S

M

A

T

R

R

Q

A

E

E

A

A

A

K

A

A

S

A

F

F

G

S

N

N

D

D

G

M

M

V

Y

Y

M

M

E
|
E

K
|
K

L
x
Y

I
x
L

V

E

D

N

P

P

R

R

H
|
H

I

V

E

E

I

I

Q

Q

V

V

V

L

G

A

D

D

S

G

Y

Q

G

G

K

N

A

A

C

I

H

Y

L

L

S

A

E

E

R

R

D

D

C

C

S

S

I

M

Q

Q

R

R

H
|
H

Q

Q

K
|
K

L

V

T

V

E

E

T

A

P

P

S

A

P

P

F

G

M

I

T

T

D

P

E

E

L

L

R

R

L

R

K

Y

M

I

G

G

E

E

A

R

A

C

V

A

K

K

A

A

A

C

E

V

Y

D

I

I

K

G

Y

Y

E

R

G

G

A

A

G

G

T

T

I

F

E
|
E

F

F

L

L

V

F

D

E

K

-

D

N

R

G

N

E

F

F

Y

Y

F

F

M

I

E
|
E

M

M

N

N

T

T

R
|
R

I

I

Q

Q

V
|
V

E
|
E

H

H

P

P

I

V

T

T

E

E

Q

M

V

I

I

T

D

G

Y

V

D

D

L

L

I

I

R

K

E

E

Q

Q

I

L

L

R

V

I

A

A

G

G

V

Q

P

P

I

L

S

S

G

I

K

K

N

Q

Y

E

L

E

P

V

Q

H

L

V

-

R

-

G

H

H

S

A

I

V

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

D

D

P

P

F

-

N

N

D

T

F

F

R

L

P

P

S

S

P

P

G

G

K

K

I

I

T

T

T

R

L

F

H

H

A

A

P

P

G

G

H
x
F

G

G

V

V

R
|
R

L

W

D

E

T

S

H

H

V

I

Y

Y

S

A

G

G

Y

Y

T

T

I

V

P

P

N

Y

Y

Y

D

D

S

S

M

M

I

I

A

G

K

K

L

L

I

I

T

C

T

Y

A

G

Q

E

T

N

R

R

E

D

E

V

A

A

I

I

S

A

K

R

M

M

K

K

R

N

A

A

L

L

D

Q

E

E

F

L

V

I

I

I

E

D

G

G

I

I

K

K

T

T

T

N

I

V

P

D

F

L

H

Q

R

I

Q

R

L

I

M

M

D

N

N

D

P

E

D

N

Y

F

V

Q

A

H

G

G

N

G

Y

T

T

N

T

I

A

H

F

Y

M

L

E

E

R19 (= R19) mutation to E: Loss of homodimerization. No effect on ATP binding.
E23 (= E23) mutation to R: Loss of homodimerization. No effect on ATP binding.
K116 (= K116) binding ATP
K159 (= K158) binding ATP
GG 165:166 (= GG 164:165) binding ATP
EKYL 201:204 (≠ EKLI 200:203) binding ATP
H209 (= H208) binding ATP
H236 (= H235) binding ATP
K238 (= K237) binding hydrogencarbonate
E276 (= E275) binding ATP; binding Mg(2+)
E288 (= E288) binding ATP; binding Mg(2+)
R292 (= R292) active site; binding hydrogencarbonate
V295 (= V295) binding hydrogencarbonate
E296 (= E296) mutation to A: Severe reduction in catalytic activity.
R338 (= R336) binding biotin; binding hydrogencarbonate; mutation to A: Severe reduction in catalytic activity.
F363 (≠ H362) mutation to A: Loss of homodimerization. No effect on ATP binding.
R366 (= R365) mutation to E: Loss of homodimerization. No effect on ATP binding.

3jziA Crystal structure of biotin carboxylase from e. Coli in complex with benzimidazole series (see paper)
56% identity, 98% coverage: 1:440/450 of query aligns to 1:441/445 of 3jziA

query
sites
3jziA

M

M

F

L

K

D

K

K

I

I

L

V

I

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

V

I

I

L

R

R

T

A

C

C

R

K

E

E

M

L

G

G

I

I

K

K

T

T

V

V

A

A

V

V

Y

H

S

S

T

S

A

A

D

D

A

R

D

D

S

L

L

K

H

H

V

V

R

L

F

L

A

A

D

D

E

E

A

T

V

V

C

C

I

I

G

G

P

P

A

A

P

P

S

S

A

V

Q

K

S

S

Y

Y

L

L

K

N

M

I

Q

P

N

A

I

I

A

S

A

A

E

E

I

I

T

T

N

G

A

A

D

V

A

A

I

I

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

S

S

E

E

N

N

A

A

K

N

F

F

S

A

E

E

L

Q

C

V

Q

E

K

R

H

S

G

G

I

F

K

I

F

F

I

I

G

G

A

P

S

K

P

A

D

E

M

T

I

I

D

R

K

L

M

M

G

G

D

D

K
|
K

A

V

T

S

A

A

K

I

E

A

T

A

M

M

K

K

A

K

A

A

G

G

V

V

P

P

C

C

V

V

P

P

G

G

S

S

D

D

G

G

L

P

L

L

-

G

E

D

S

D

L

M

D

D

H

K

A

N

R

R

K

A

V

I

A

A

K

K

E

R

I

I

G

G

Y

Y

P

P

V

V

M

I

K
|
K

A
|
A

T

S

A

G

G

G

G
|
G

G

G

K

R

G

G

M
|
M

R

R

E

V

I

V

F

R

K

G

D

D

D

A

E

E

L

L

E

A

K

Q

A

S

W

I

E

S

S

M

A

T

R

R

Q

A

E

E

A

A

A

K

A

A

S

A

F

F

G

S

N

N

D
|
D

G

M

M

V

Y
|
Y

M

M

E
|
E

K
|
K

L
x
Y

I

L

V

E

D

N

P

P

R

R

H
|
H

I

V

E

E

I

I

Q

Q

V

V

V

L

G

A

D

D

S

G

Y

Q

G

G

K

N

A

A

C

I

H

Y

L

L

S

A

E

E

R

R

D

D

C

C

S

S

I

M

Q
|
Q

R

R

R
|
R

H
|
H

Q

Q

K

K

L

V

T

V

E

E

T

A

P

P

S

A

P

P

F

G

M

I

T

T

D

P

E

E

L

L

R

R

L

R

K

Y

M

I

G

G

E

E

A

R

A

C

V

A

K

K

A

A

A

C

E

V

Y

D

I

I

K

G

Y

Y

E

R

G

G

A

A

G

G

T
|
T

I

F

E
|
E

F

F

L
|
L

V

F

D

E

K

-

D

N

R

G

N

E

F

F

Y

Y

F

F

M
x
I

E
|
E

M

M

N
|
N

T

T

R
|
R

I

I

Q

Q

V

V

E
|
E

H

H

P

P

I

V

T

T

E

E

Q

M

V

I

I

T

D

G

Y

V

D

D

L

L

I

I

R

K

E

E

Q

Q

I

L

L

R

V

I

A

A

G

G

V

Q

P

P

I

L

S

S

G

I

K

K

N

Q

Y

E

L

E

P

V

Q

H

L

V

-

R

-

G

H

H

S

A

I

V

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

D

D

P

P

F

-

N

N

D

T

F

F

R

L

P

P

S

S

P

P

G

G

K

K

I

I

T

T

T

R

L

F

H

H

A

A

P

P

G

G

H

F

G

G

V

V

R

R

L

W

D

E

T

S

H

H

V

I

Y

Y

S

A

G

G

Y

Y

T

T

I

V

P

P

N

Y

Y

Y

D

D

S

S

M

M

I

I

A

G

K

K

L

L

I

I

T

C

T

Y

A

G

Q

E

T

N

R

R

E

D

E

V

A

A

I

I

S

A

K

R

M

M

K

K

R

N

A

A

L

L

D

Q

E

E

F

L

V

I

I

I

E

D

G

G

I

I

K

K

T

T

T

N

I

V

P

D

F

L

H

Q

R

I

Q

R

L

I

M

M

D

N

N

D

P

E

D

N

Y

F

V

Q

A

H

G

G

N

G

Y

T

T

N

T

I

A

H

F

Y

M

L

E

E

active site: K116 (= K116), K159 (= K158), D196 (= D195), H209 (= H208), R235 (= R234), T274 (= T273), E276 (= E275), E288 (= E288), N290 (= N290), R292 (= R292), E296 (= E296), R338 (= R336)
binding 7-amino-2-[(2-chlorobenzyl)amino]-1-{[(1S,2S)-2-hydroxycycloheptyl]methyl}-1H-benzimidazole-5-carboxamide: K116 (= K116), K159 (= K158), A160 (= A159), G164 (= G163), G165 (= G164), M169 (= M168), Y199 (= Y198), E201 (= E200), K202 (= K201), Y203 (≠ L202), H209 (= H208), Q233 (= Q232), H236 (= H235), L278 (= L277), I287 (≠ M287), E288 (= E288)

2w6oA Crystal structure of biotin carboxylase from e. Coli in complex with 4-amino-7,7-dimethyl-7,8-dihydro-quinazolinone fragment (see paper)
56% identity, 98% coverage: 1:440/450 of query aligns to 1:441/445 of 2w6oA

query
sites
2w6oA

M

M

F

L

K

D

K

K

I

I

L

V

I

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

V

I

I

L

R

R

T

A

C

C

R

K

E

E

M

L

G

G

I

I

K

K

T

T

V

V

A

A

V

V

Y

H

S

S

T

S

A

A

D

D

A

R

D

D

S

L

L

K

H

H

V

V

R

L

F

L

A

A

D

D

E

E

A

T

V

V

C

C

I

I

G

G

P

P

A

A

P

P

S

S

A

V

Q

K

S

S

Y

Y

L

L

K

N

M

I

Q

P

N

A

I

I

A

S

A

A

E

E

I

I

T

T

N

G

A

A

D

V

A

A

I

I

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

S

S

E

E

N

N

A

A

K

N

F

F

S

A

E

E

L

Q

C

V

Q

E

K

R

H

S

G

G

I

F

K

I

F

F

I

I

G

G

A

P

S

K

P

A

D

E

M

T

I

I

D

R

K

L

M

M

G

G

D

D

K
|
K

A

V

T

S

A

A

K

I

E

A

T

A

M

M

K

K

A

K

A

A

G

G

V

V

P

P

C

C

V

V

P

P

G

G

S

S

D

D

G

G

L

P

L

L

-

G

E

D

S

D

L

M

D

D

H

K

A

N

R

R

K

A

V

I

A

A

K

K

E

R

I

I

G

G

Y

Y

P

P

V

V

M

I

K
|
K

A

A

T

S

A

G

G

G

K

R

G

G

M

M

R

R

E

V

I

V

F

R

K

G

D

D

D

A

E

E

L

L

E

A

K

Q

A

S

W

I

E

S

S

M

A

T

R

R

Q

A

E

E

A

A

A

K

A

A

S

A

F

F

G

S

N

N

D
|
D

G

M

M

V

Y

Y

M

M

E

E

K
|
K

L
x
Y

I
x
L

V

E

D

N

P

P

R

R

H
|
H

I

V

E

E

I

I

Q

Q

V

V

V

L

G

A

D

D

S

G

Y

Q

G

G

K

N

A

A

C

I

H

Y

L

L

S

A

E

E

R

R

D

D

C

C

S

S

I

M

Q

Q

R

R

R
|
R

H

H

Q

Q

K

K

L

V

T

V

E

E

T

A

P

P

S

A

P

P

F

G

M

I

T

T

D

P

E

E

L

L

R

R

L

R

K

Y

M

I

G

G

E

E

A

R

A

C

V

A

K

K

A

A

A

C

E

V

Y

D

I

I

K

G

Y

Y

E

R

G

G

A

A

G

G

T
|
T

I

F

E
|
E

F

F

L
|
L

V

F

D

E

K

-

D

N

R

G

N

E

F

F

Y

Y

F

F

M

I

E
|
E

M

M

N
|
N

T

T

R
|
R

I

I

Q

Q

V

V

E
|
E

H

H

P

P

I

V

T

T

E

E

Q

M

V

I

I

T

D

G

Y

V

D

D

L

L

I

I

R

K

E

E

Q

Q

I

L

L

R

V

I

A

A

G

G

V

Q

P

P

I

L

S

S

G

I

K

K

N

Q

Y

E

L

E

P

V

Q

H

L

V

-

R

-

G

H

H

S

A

I

V

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

D

D

P

P

F

-

N

N

D

T

F

F

R

L

P

P

S

S

P

P

G

G

K

K

I

I

T

T

T

R

L

F

H

H

A

A

P

P

G

G

H

F

G

G

V

V

R

R

L

W

D

E

T

S

H

H

V

I

Y

Y

S

A

G

G

Y

Y

T

T

I

V

P

P

N

Y

Y

Y

D

D

S

S

M

M

I

I

A

G

K

K

L

L

I

I

T

C

T

Y

A

G

Q

E

T

N

R

R

E

D

E

V

A

A

I

I

S

A

K

R

M

M

K

K

R

N

A

A

L

L

D

Q

E

E

F

L

V

I

I

I

E

D

G

G

I

I

K

K

T

T

T

N

I

V

P

D

F

L

H

Q

R

I

Q

R

L

I

M

M

D

N

N

D

P

E

D

N

Y

F

V

Q

A

H

G

G

N

G

Y

T

T

N

T
x
I

A

H

F

Y

M

L

E

E

active site: K116 (= K116), K159 (= K158), D196 (= D195), H209 (= H208), R235 (= R234), T274 (= T273), E276 (= E275), E288 (= E288), N290 (= N290), R292 (= R292), E296 (= E296), R338 (= R336)
binding 4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one: K159 (= K158), K202 (= K201), Y203 (≠ L202), L204 (≠ I203), L278 (= L277), I437 (≠ T436)

2w6nA Crystal structure of biotin carboxylase from e. Coli in complex with amino-oxazole fragment series (see paper)
56% identity, 98% coverage: 1:440/450 of query aligns to 1:441/445 of 2w6nA

query
sites
2w6nA

M

M

F

L

K

D

K

K

I

I

L

V

I

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

V

I

I

L

R

R

T

A

C

C

R

K

E

E

M

L

G

G

I

I

K

K

T

T

V

V

A

A

V

V

Y

H

S

S

T

S

A

A

D

D

A

R

D

D

S

L

L

K

H

H

V

V

R

L

F

L

A

A

D

D

E

E

A

T

V

V

C

C

I

I

G

G

P

P

A

A

P

P

S

S

A

V

Q

K

S

S

Y

Y

L

L

K

N

M

I

Q

P

N

A

I

I

A

S

A

A

E

E

I

I

T

T

N

G

A

A

D

V

A

A

I

I

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

S

S

E

E

N

N

A

A

K

N

F

F

S

A

E

E

L

Q

C

V

Q

E

K

R

H

S

G

G

I

F

K

I

F

F

I

I

G

G

A

P

S

K

P

A

D

E

M

T

I

I

D

R

K

L

M

M

G

G

D

D

K
|
K

A

V

T

S

A

A

K

I

E

A

T

A

M

M

K

K

A

K

A

A

G

G

V

V

P

P

C

C

V

V

P

P

G

G

S

S

D

D

G

G

L

P

L

L

-

G

E

D

S

D

L

M

D

D

H

K

A

N

R

R

K

A

V

I

A

A

K

K

E

R

I

I

G

G

Y

Y

P

P

V

V

M
x
I

M

I

K
|
K

A

A

T

S

A

G

G

G

K

R

G

G

M
|
M

R

R

E

V

I

V

F

R

K

G

D

D

D

A

E

E

L

L

E

A

K

Q

A

S

W

I

E

S

S

M

A

T

R

R

Q

A

E

E

A

A

A

K

A

A

S

A

F

F

G

S

N

N

D
|
D

G

M

M

V

Y

Y

M

M

E
|
E

K
|
K

L
x
Y

I

L

V

E

D

N

P

P

R

R

H
|
H

I

V

E

E

I

I

Q

Q

V

V

V

L

G

A

D

D

S

G

Y

Q

G

G

K

N

A

A

C

I

H

Y

L

L

S

A

E

E

R

R

D

D

C

C

S

S

I

M

Q

Q

R

R

R
|
R

H

H

Q

Q

K

K

L

V

T

V

E

E

T

A

P

P

S

A

P

P

F

G

M

I

T

T

D

P

E

E

L

L

R

R

L

R

K

Y

M

I

G

G

E

E

A

R

A

C

V

A

K

K

A

A

A

C

E

V

Y

D

I

I

K

G

Y

Y

E

R

G

G

A

A

G

G

T
|
T

I

F

E
|
E

F

F

L
|
L

V

F

D

E

K

-

D

N

R

G

N

E

F

F

Y

Y

F

F

M

I

E
|
E

M

M

N
|
N

T

T

R
|
R

I

I

Q

Q

V

V

E
|
E

H

H

P

P

I

V

T

T

E

E

Q

M

V

I

I

T

D

G

Y

V

D

D

L

L

I

I

R

K

E

E

Q

Q

I

L

L

R

V

I

A

A

G

G

V

Q

P

P

I

L

S

S

G

I

K

K

N

Q

Y

E

L

E

P

V

Q

H

L

V

-

R

-

G

H

H

S

A

I

V

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

D

D

P

P

F

-

N

N

D

T

F

F

R

L

P

P

S

S

P

P

G

G

K

K

I

I

T

T

T

R

L

F

H

H

A

A

P

P

G

G

H

F

G

G

V

V

R

R

L

W

D

E

T

S

H

H

V

I

Y

Y

S

A

G

G

Y

Y

T

T

I

V

P

P

N

Y

Y

Y

D

D

S

S

M

M

I

I

A

G

K

K

L

L

I

I

T

C

T

Y

A

G

Q

E

T

N

R

R

E

D

E

V

A

A

I

I

S

A

K

R

M

M

K

K

R

N

A

A

L

L

D

Q

E

E

F

L

V

I

I

I

E

D

G

G

I

I

K

K

T

T

T

N

I

V

P

D

F

L

H

Q

R

I

Q

R

L

I

M

M

D

N

N

D

P

E

D

N

Y

F

V

Q

A

H

G

G

N

G

Y

T

T

N

T

I

A

H

F

Y

M

L

E

E

active site: K116 (= K116), K159 (= K158), D196 (= D195), H209 (= H208), R235 (= R234), T274 (= T273), E276 (= E275), E288 (= E288), N290 (= N290), R292 (= R292), E296 (= E296), R338 (= R336)
binding 2-amino-n,n-bis(phenylmethyl)-1,3-oxazole-5-carboxamide: I157 (≠ M156), K159 (= K158), M169 (= M168), E201 (= E200), K202 (= K201), Y203 (≠ L202), L278 (= L277)

2v59A Crystal structure of biotin carboxylase from e.Coli in complex with potent inhibitor 2 (see paper)
56% identity, 98% coverage: 1:440/450 of query aligns to 1:441/445 of 2v59A

query
sites
2v59A

M

M

F

L

K

D

K

K

I

I

L

V

I

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

V

I

I

L

R

R

T

A

C

C

R

K

E

E

M

L

G

G

I

I

K

K

T

T

V

V

A

A

V

V

Y

H

S

S

T

S

A

A

D

D

A

R

D

D

S

L

L

K

H

H

V

V

R

L

F

L

A

A

D

D

E

E

A

T

V

V

C

C

I

I

G

G

P

P

A

A

P

P

S

S

A

V

Q

K

S

S

Y

Y

L

L

K

N

M

I

Q

P

N

A

I

I

A

S

A

A

E

E

I

I

T

T

N

G

A

A

D

V

A

A

I

I

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

S

S

E

E

N

N

A

A

K

N

F

F

S

A

E

E

L

Q

C

V

Q

E

K

R

H

S

G

G

I

F

K

I

F

F

I

I

G

G

A

P

S

K

P

A

D

E

M

T

I

I

D

R

K

L

M

M

G

G

D

D

K
|
K

A

V

T

S

A

A

K

I

E

A

T

A

M

M

K

K

A

K

A

A

G

G

V

V

P

P

C

C

V

V

P

P

G

G

S

S

D

D

G

G

L

P

L

L

-

G

E

D

S

D

L

M

D

D

H

K

A

N

R

R

K

A

V

I

A

A

K

K

E

R

I

I

G

G

Y

Y

P

P

V

V

M

I

K
|
K

A

A

T

S

A

G

G

G

K

R

G

G

M

M

R

R

E

V

I

V

F

R

K

G

D

D

D

A

E

E

L

L

E

A

K

Q

A

S

W

I

E

S

S

M

A

T

R

R

Q

A

E

E

A

A

A

K

A

A

S

A

F

F

G

S

N

N

D
|
D

G

M

M

V

Y

Y

M

M

E

E

K

K

L
x
Y

I
x
L

V

E

D

N

P

P

R

R

H
|
H

I

V

E

E

I

I

Q

Q

V

V

V

L

G

A

D

D

S

G

Y

Q

G

G

K

N

A

A

C

I

H

Y

L

L

S

A

E

E

R

R

D

D

C

C

S

S

I

M

Q
|
Q

R

R

R
|
R

H
|
H

Q

Q

K

K

L

V

T

V

E

E

T

A

P

P

S

A

P

P

F

G

M

I

T

T

D

P

E

E

L

L

R

R

L

R

K

Y

M

I

G

G

E

E

A

R

A

C

V

A

K

K

A

A

A

C

E

V

Y

D

I

I

K

G

Y

Y

E

R

G

G

A

A

G

G

T
|
T

I

F

E
|
E

F

F

L
|
L

V

F

D

E

K

-

D

N

R

G

N

E

F

F

Y

Y

F

F

M

I

E
|
E

M

M

N
|
N

T

T

R
|
R

I

I

Q

Q

V

V

E
|
E

H

H

P

P

I

V

T

T

E

E

Q

M

V

I

I

T

D

G

Y

V

D

D

L

L

I

I

R

K

E

E

Q

Q

I

L

L

R

V

I

A

A

G

G

V

Q

P

P

I

L

S

S

G

I

K

K

N

Q

Y

E

L

E

P

V

Q

H

L

V

-

R

-

G

H

H

S

A

I

V

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

D

D

P

P

F

-

N

N

D

T

F

F

R

L

P

P

S

S

P

P

G

G

K

K

I

I

T

T

T

R

L

F

H

H

A

A

P

P

G

G

H

F

G

G

V

V

R

R

L

W

D

E

T

S

H

H

V

I

Y

Y

S

A

G

G

Y

Y

T

T

I

V

P

P

N

Y

Y

Y

D

D

S

S

M

M

I

I

A

G

K

K

L

L

I

I

T

C

T

Y

A

G

Q

E

T

N

R

R

E

D

E

V

A

A

I

I

S

A

K

R

M

M

K

K

R

N

A

A

L

L

D

Q

E

E

F

L

V

I

I

I

E

D

G

G

I

I

K

K

T

T

T

N

I

V

P

D

F

L

H

Q

R

I

Q

R

L

I

M

M

D

N

N

D

P

E

D

N

Y

F

V

Q

A

H

G

G

N

G

Y

T

T

N

T
x
I

A

H

F

Y

M

L

E

E

active site: K116 (= K116), K159 (= K158), D196 (= D195), H209 (= H208), R235 (= R234), T274 (= T273), E276 (= E275), E288 (= E288), N290 (= N290), R292 (= R292), E296 (= E296), R338 (= R336)
binding 6-(2,6-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine: K159 (= K158), Y203 (≠ L202), L204 (≠ I203), H209 (= H208), Q233 (= Q232), H236 (= H235), L278 (= L277), I437 (≠ T436)

8uz2C E. Coli acetyl-coa carboxylase, narrow helical local reconstruction, 3.18 angstrom
56% identity, 98% coverage: 1:440/450 of query aligns to 1:441/446 of 8uz2C

query
sites
8uz2C

M

M

F

L

K

D

K

K

I

I

L

V

I

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

V

I

I

L

R

R

T

A

C

C

R

K

E

E

M

L

G

G

I

I

K

K

T

T

V

V

A

A

V

V

Y

H

S

S

T

S

A

A

D

D

A

R

D

D

S

L

L

K

H

H

V

V

R

L

F

L

A

A

D

D

E

E

A

T

V

V

C

C

I

I

G

G

P

P

A

A

P

P

S

S

A

V

Q

K

S

S

Y

Y

L

L

K

N

M

I

Q

P

N

A

I

I

A

S

A

A

E

E

I

I

T

T

N

G

A

A

D

V

A

A

I

I

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

S

S

E

E

N

N

A

A

K

N

F

F

S

A

E

E

L

Q

C

V

Q

E

K

R

H

S

G

G

I

F

K

I

F

F

I

I

G

G

A

P

S

K

P

A

D

E

M

T

I

I

D

R

K

L

M

M

G

G

D

D

K
|
K

A

V

T

S

A

A

K

I

E

A

T

A

M

M

K

K

A

K

A

A

G

G

V

V

P

P

C

C

V

V

P

P

G

G

S

S

D

D

G

G

L

P

L

L

-

G

E

D

S

D

L

M

D

D

H

K

A

N

R

R

K

A

V

I

A

A

K

K

E

R

I

I

G

G

Y

Y

P

P

V

V

M

I

K
|
K

A

A

T

S

A

G

G

G

G
|
G

K

R

G

G

M
|
M

R

R

E

V

I

V

F

R

K

G

D

D

D

A

E

E

L

L

E

A

K

Q

A

S

W

I

E

S

S

M

A

T

R

R

Q

A

E

E

A

A

A

K

A

A

S

A

F

F

G

S

N

N

D

D

G

M

M

V

Y

Y

M

M

E

E

K

K

L

Y

I

L

V

E

D

N

P

P

R

R

H
|
H

I

V

E

E

I

I

Q

Q

V

V

V

L

G

A

D

D

S

G

Y

Q

G

G

K

N

A

A

C

I

H

Y

L

L

S

A

E

E

R

R

D

D

C

C

S

S

I

M

Q
|
Q

R

R

H
|
H

Q

Q

K

K

L

V

T

V

E

E

T

A

P

P

S

A

P

P

F

G

M

I

T

T

D

P

E

E

L

L

R

R

L

R

K

Y

M

I

G

G

E

E

A

R

A

C

V

A

K

K

A

A

A

C

E

V

Y

D

I

I

K

G

Y

Y

E

R

G

G

A

A

G

G

T

T

I

F

E
|
E

F

F

L
|
L

V

F

D

E

K

-

D

N

R

G

N

E

F

F

Y

Y

F

F

M

I

E
|
E

M

M

N

N

T

T

R

R

I

I

Q

Q

V

V

E

E

H

H

P

P

I

V

T

T

E

E

Q

M

V

I

I

T

D

G

Y

V

D

D

L

L

I

I

R

K

E

E

Q

Q

I

L

L

R

V

I

A

A

G

G

V

Q

P

P

I

L

S

S

G

I

K

K

N

Q

Y

E

L

E

P

V

Q

H

L

V

-

R

-

G

H

H

S

A

I

V

E

E

C

C

R

R

I

I

N

N

A

A

E

E

D

D

P

P

F

-

N

N

D

T

F

F

R

L

P

P

S

S

P

P

G

G

K

K

I

I

T

T

T
x
R

L

F

H

H

A

A

P

P

G

G

H

F

G

G

V

V

R

R

L

W

D

E

T

S

H

H

V

I

Y

Y

S

A

G

G

Y

Y

T

T

I

V

P

P

N

Y

Y

Y

D

D

S

S

M

M

I

I

A

G

K

K

L

L

I

I

T

C

T

Y

A

G

Q

E

T

N

R

R

E

D

E

V

A

A

I

I

S

A

K

R

M

M

K

K

R

N

A

A

L

L

D

Q

E

E

F

L

V
x
I

I

I

E

D

G

G

I

I

K

K

T

T

T

N

I

V

P

D

F

L

H

Q

R

I

Q

R

L

I

M

M

D

N

N

D

P

E

D

N

Y

F

V

Q

A

H

G

G

N

G

Y

T

T

N

T
x
I

A

H

F

Y

M

L

E

E

binding adenosine-5'-diphosphate: K116 (= K116), K159 (= K158), G164 (= G163), G165 (= G164), G166 (= G165), M169 (= M168), H209 (= H208), Q233 (= Q232), H236 (= H235), L278 (= L277), E288 (= E288), I437 (≠ T436)
binding magnesium ion: E276 (= E275), E288 (= E288)
binding : R356 (≠ T355), I410 (≠ V409)

6oi9A Crystal structure of e. Coli biotin carboxylase complexed with 7-[3- (aminomethyl)pyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3- d]pyrimidin-2-amine (see paper)
56% identity, 98% coverage: 1:440/450 of query aligns to 1:441/446 of 6oi9A

query
sites
6oi9A

M

M

F

L

K

D

K

K

I

I

L

V

I

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

V

I

I

L

R

R

T

A

C

C

R

K

E

E

M

L

G

G

I

I

K

K

T

T

V

V

A

A

V

V

Y

H

S

S

T

S

A

A

D

D

A

R

D

D

S

L

L

K

H

H

V

V

R

L

F

L

A

A

D

D

E

E

A

T

V

V

C

C

I

I

G

G

P

P

A

A

P

P

S

S

A

V

Q

K

S

S

Y

Y

L

L

K

N

M

I

Q

P

N

A

I

I

A

S

A

A

E

E

I

I

T

T

N

G

A

A

D

V

A

A

I

I

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

S

S

E

E

N

N

A

A

K

N

F

F

S

A

E

E

L

Q

C

V

Q

E

K

R

H

S

G

G

I

F

K

I

F

F

I

I

G

G

A

P

S

K

P

A

D

E

M

T

I

I

D

R

K

L

M

M

G

G

D

D

K

K

A

V

T

S

A

A

K

I

E

A

T

A

M

M

K

K

A

K

A

A

G

G

V

V

P

P

C

C

V

V

P

P

G

G

S

S

D

D

G

G

L

P

L

L

-

G

E

D

S

D

L

M

D

D

H

K

A

N

R

R

K

A

V

I

A

A

K

K

E

R

I

I

G

G

Y

Y

P

P

V

V

M

I

K
|
K

A

A

T

S

A

G

G

G

K

R

G

G

M
|
M

R

R

E

V

I

V

F

R

K

G

D

D

D

A

E

E

L

L

E

A

K

Q

A

S

W

I

E

S

S

M

A

T

R

R

Q

A

E

E

A

A

A

K

A

A

S

A

F

F

G

S

N

N

D

D

G

M

M

V

Y

Y

M

M

E
|
E

K

K

L
x
Y

I
x
L

V

E

D

N

P

P

R

R

H
|
H

I

V

E

E

I

I

Q

Q

V

V

V

L

G

A

D

D

S

G

Y

Q

G

G

K

N

A

A

C

I

H

Y

L

L

S

A

E

E

R

R

D

D

C

C

S

S

I

M

Q
|
Q

R

R

H
|
H

Q

Q

K

K

L

V

T

V

E

E

T

A

P

P

S

A

P

P

F

G

M

I

T

T

D

P

E

E

L

L

R

R

L

R

K

Y

M

I

G

G

E

E

A

R

A

C

V

A

K

K

A

A

A

C

E

V

Y

D

I

I

K

G

Y

Y

E

R

G

G

A

A

G

G

T

T

I

F

E
|
E

F

F

L
|
L

V

F

D

E

K

-

D

N

R

G

N

E

F

F

Y

Y

F

F

M

I

E
|
E

M

M

N
|
N

T

T

R

R

I

I

Q

Q

V

V

E
|
E

H

H

P

P

I

V

T

T

E

E

Q

M

V

I

I

T

D

G

Y

V

D

D

L

L

I

I

R

K

E

E

Q

Q

I

L

L

R

V

I

A

A

G

G

V

Q

P

P

I

L

S

S

G

I

K

K

N

Q

Y

E

L

E

P

V

Q

H

L

V

-

R

-

G

H

H

S

A

I

V

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

D

D

P

P

F

-

N

N

D

T

F

F

R

L

P

P

S

S

P

P

G

G

K

K

I

I

T

T

T

R

L

F

H

H

A

A

P

P

G

G

H

F

G

G

V

V

R

R

L

W

D

E

T

S

H

H

V

I

Y

Y

S

A

G

G

Y

Y

T

T

I

V

P

P

N

Y

Y

Y

D

D

S

S

M

M

I

I

A

G

K

K

L

L

I

I

T

C

T

Y

A

G

Q

E

T

N

R

R

E

D

E

V

A

A

I

I

S

A

K

R

M

M

K

K

R

N

A

A

L

L

D

Q

E

E

F

L

V

I

I

I

E

D

G

G

I

I

K

K

T

T

T

N

I

V

P

D

F

L

H

Q

R

I

Q

R

L

I

M

M

D

N

N

D

P

E

D

N

Y

F

V

Q

A

H

G

G

N

G

Y

T

T

N

T
x
I

A

H

F

Y

M

L

E

E

active site: E276 (= E275), E288 (= E288), N290 (= N290), E296 (= E296), R338 (= R336)
binding 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine: K159 (= K158), M169 (= M168), E201 (= E200), Y203 (≠ L202), L204 (≠ I203), H209 (= H208), Q233 (= Q232), H236 (= H235), E276 (= E275), L278 (= L277), E288 (= E288), I437 (≠ T436)

2w71A Crystal structure of biotin carboxylase from e. Coli in complex with the imidazole-pyrimidine inhibitor (see paper)
56% identity, 98% coverage: 1:440/450 of query aligns to 1:441/446 of 2w71A

query
sites
2w71A

M

M

F

L

K

D

K

K

I

I

L

V

I

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

V

I

I

L

R

R

T

A

C

C

R

K

E

E

M

L

G

G

I

I

K

K

T

T

V

V

A

A

V

V

Y

H

S

S

T

S

A

A

D

D

A

R

D

D

S

L

L

K

H

H

V

V

R

L

F

L

A

A

D

D

E

E

A

T

V

V

C

C

I

I

G

G

P

P

A

A

P

P

S

S

A

V

Q

K

S

S

Y

Y

L

L

K

N

M

I

Q

P

N

A

I

I

A

S

A

A

E

E

I

I

T

T

N

G

A

A

D

V

A

A

I

I

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

S

S

E

E

N

N

A

A

K

N

F

F

S

A

E

E

L

Q

C

V

Q

E

K

R

H

S

G

G

I

F

K

I

F

F

I

I

G

G

A

P

S

K

P

A

D

E

M

T

I

I

D

R

K

L

M

M

G

G

D

D

K
|
K

A

V

T

S

A

A

K

I

E

A

T

A

M

M

K

K

A

K

A

A

G

G

V

V

P

P

C

C

V

V

P

P

G

G

S

S

D

D

G

G

L

P

L

L

-

G

E

D

S

D

L

M

D

D

H

K

A

N

R

R

K

A

V

I

A

A

K

K

E

R

I

I

G

G

Y

Y

P

P

V

V

M

I

K
|
K

A

A

T

S

A

G

G

G

K

R

G

G

M

M

R

R

E

V

I

V

F

R

K

G

D

D

D

A

E

E

L

L

E

A

K

Q

A

S

W

I

E

S

S

M

A

T

R

R

Q

A

E

E

A

A

A

K

A

A

S

A

F

F

G

S

N

N

D
|
D

G

M

M

V

Y

Y

M

M

E

E

K

K

L
x
Y

I
x
L

V

E

D

N

P

P

R

R

H
|
H

I

V

E

E

I

I

Q

Q

V

V

V

L

G

A

D

D

S

G

Y

Q

G

G

K

N

A

A

C

I

H

Y

L

L

S

A

E

E

R

R

D

D

C

C

S

S

I

M

Q
|
Q

R

R

R
|
R

H
|
H

Q

Q

K

K

L

V

T

V

E

E

T

A

P

P

S

A

P

P

F

G

M

I

T

T

D

P

E

E

L

L

R

R

L

R

K

Y

M

I

G

G

E

E

A

R

A

C

V

A

K

K

A

A

A

C

E

V

Y

D

I

I

K

G

Y

Y

E

R

G

G

A

A

G

G

T
|
T

I

F

E
|
E

F

F

L
|
L

V

F

D

E

K

-

D

N

R

G

N

E

F

F

Y

Y

F

F

M

I

E
|
E

M

M

N
|
N

T

T

R
|
R

I

I

Q

Q

V

V

E
|
E

H

H

P

P

I

V

T

T

E

E

Q

M

V

I

I

T

D

G

Y

V

D

D

L

L

I

I

R

K

E

E

Q

Q

I

L

L

R

V

I

A

A

G

G

V

Q

P

P

I

L

S

S

G

I

K

K

N

Q

Y

E

L

E

P

V

Q

H

L

V

-

R

-

G

H

H

S

A

I

V

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

D

D

P

P

F

-

N

N

D

T

F

F

R

L

P

P

S

S

P

P

G

G

K

K

I

I

T

T

T

R

L

F

H

H

A

A

P

P

G

G

H

F

G

G

V

V

R

R

L

W

D

E

T

S

H

H

V

I

Y

Y

S

A

G

G

Y

Y

T

T

I

V

P

P

N

Y

Y

Y

D

D

S

S

M

M

I

I

A

G

K

K

L

L

I

I

T

C

T

Y

A

G

Q

E

T

N

R

R

E

D

E

V

A

A

I

I

S

A

K

R

M

M

K

K

R

N

A

A

L

L

D

Q

E

E

F

L

V

I

I

I

E

D

G

G

I

I

K

K

T

T

T

N

I

V

P

D

F

L

H

Q

R

I

Q

R

L

I

M

M

D

N

N

D

P

E

D

N

Y

F

V

Q

A

H

G

G

N

G

Y

T

T

N

T
x
I

A

H

F

Y

M

L

E

E

active site: K116 (= K116), K159 (= K158), D196 (= D195), H209 (= H208), R235 (= R234), T274 (= T273), E276 (= E275), E288 (= E288), N290 (= N290), R292 (= R292), E296 (= E296), R338 (= R336)
binding 4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyrimidin-2-amine: K159 (= K158), Y203 (≠ L202), L204 (≠ I203), H209 (= H208), Q233 (= Q232), H236 (= H235), L278 (= L277), I437 (≠ T436)

2w70A Crystal structure of biotin carboxylase from e. Coli in complex with the amino-thiazole-pyrimidine fragment (see paper)
56% identity, 98% coverage: 1:440/450 of query aligns to 1:441/446 of 2w70A

query
sites
2w70A

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M

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M

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M

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E

active site: K116 (= K116), K159 (= K158), D196 (= D195), H209 (= H208), R235 (= R234), T274 (= T273), E276 (= E275), E288 (= E288), N290 (= N290), R292 (= R292), E296 (= E296), R338 (= R336)
binding 4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine: I157 (≠ M156), K159 (= K158), G166 (= G165), M169 (= M168), E201 (= E200), Y203 (≠ L202), L204 (≠ I203), L278 (= L277)

2w6zA Crystal structure of biotin carboxylase from e. Coli in complex with the 3-(3-methyl-but-2-enyl)-3h-purin-6-ylamine fragment (see paper)
56% identity, 98% coverage: 1:440/450 of query aligns to 1:441/446 of 2w6zA

query
sites
2w6zA

M

M

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G

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F

F

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E

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M

D

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M

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E

E

active site: K116 (= K116), K159 (= K158), D196 (= D195), H209 (= H208), R235 (= R234), T274 (= T273), E276 (= E275), E288 (= E288), N290 (= N290), R292 (= R292), E296 (= E296), R338 (= R336)
binding 3-(3-methylbut-2-en-1-yl)-3H-purin-6-amine: K159 (= K158), Y203 (≠ L202), L204 (≠ I203), L278 (= L277)

2w6qA Crystal structure of biotin carboxylase from e. Coli in complex with the triazine-2,4-diamine fragment (see paper)
56% identity, 98% coverage: 1:440/450 of query aligns to 1:441/446 of 2w6qA

query
sites
2w6qA

M

M

F

L

K

D

K

K

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I

L

V

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A

A

D

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R

D

D

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H

V

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L

A

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C

I

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M

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I

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A

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T

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G

A

A

D

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A

A

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H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

S

S

E

E

N

N

A

A

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N

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F

S

A

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E

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C

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E

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D

D

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M

K

K

A

K

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G

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G

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D

D

G

G

L

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L

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E

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M

D

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A

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A

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G

Y

Y

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V

M
x
I

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K

A

A

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S

A

G

G

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R

G

G

M

M

R

R

E

V

I

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F

R

K

G

D

D

D

A

E

E

L

L

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W

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S

M

A

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R

R

Q

A

E

E

A

A

A

K

A

A

S

A

F

F

G

S

N

N

D
|
D

G

M

M

V

Y

Y

M

M

E
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E

K
|
K

L
x
Y

I
x
L

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E

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N

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P

R

R

H
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H

I

V

E

E

I

I

Q

Q

V

V

V

L

G

A

D

D

S

G

Y

Q

G

G

K

N

A

A

C

I

H

Y

L

L

S

A

E

E

R

R

D

D

C

C

S

S

I

M

Q

Q

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R
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R

H
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H

Q

Q

K

K

L

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T

V

E

E

T

A

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A

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M

I

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T

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P

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E

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K

A

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I

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Y

Y

E

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G

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A

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I

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E

F

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D

E

K

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D

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N

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F

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Y

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F

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I

E
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E

M

M

N
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E
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E

H

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D

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G

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E

E

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C

R
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R

I

I

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N

A

A

E

E

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D

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P

F

-

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T

F

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A

A

I

I

S

A

K

R

M

M

K

K

R

N

A

A

L

L

D

Q

E

E

F

L

V

I

I

I

E

D

G

G

I

I

K

K

T

T

T

N

I

V

P

D

F

L

H

Q

R

I

Q

R

L

I

M

M

D

N

N

D

P

E

D

N

Y

F

V

Q

A

H

G

G

N

G

Y

T

T

N

T

I

A

H

F

Y

M

L

E

E

active site: K116 (= K116), K159 (= K158), D196 (= D195), H209 (= H208), R235 (= R234), T274 (= T273), E276 (= E275), E288 (= E288), N290 (= N290), R292 (= R292), E296 (= E296), R338 (= R336)
binding 6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine: I157 (≠ M156), K159 (= K158), E201 (= E200), K202 (= K201), Y203 (≠ L202), L204 (≠ I203), H236 (= H235), L278 (= L277)

2w6pA Crystal structure of biotin carboxylase from e. Coli in complex with 5-methyl-6-phenyl-quinazoline-2,4-diamine (see paper)
56% identity, 98% coverage: 1:440/450 of query aligns to 1:441/446 of 2w6pA

query
sites
2w6pA

M

M

F

L

K

D

K

K

I

I

L

V

I

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

V

I

I

L

R

R

T

A

C

C

R

K

E

E

M

L

G

G

I

I

K

K

T

T

V

V

A

A

V

V

Y

H

S

S

T

S

A

A

D

D

A

R

D

D

S

L

L

K

H

H

V

V

R

L

F

L

A

A

D

D

E

E

A

T

V

V

C

C

I

I

G

G

P

P

A

A

P

P

S

S

A

V

Q

K

S

S

Y

Y

L

L

K

N

M

I

Q

P

N

A

I

I

A

S

A

A

E

E

I

I

T

T

N

G

A

A

D

V

A

A

I

I

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

S

S

E

E

N

N

A

A

K

N

F

F

S

A

E

E

L

Q

C

V

Q

E

K

R

H

S

G

G

I

F

K

I

F

F

I

I

G

G

A

P

S

K

P

A

D

E

M

T

I

I

D

R

K

L

M

M

G

G

D

D

K
|
K

A

V

T

S

A

A

K

I

E

A

T

A

M

M

K

K

A

K

A

A

G

G

V

V

P

P

C

C

V

V

P

P

G

G

S

S

D

D

G

G

L

P

L

L

-

G

E

D

S

D

L

M

D

D

H

K

A

N

R

R

K

A

V

I

A

A

K

K

E

R

I

I

G

G

Y

Y

P

P

V

V

M

I

K
|
K

A

A

T

S

A

G

G

G

K

R

G

G

M

M

R

R

E

V

I

V

F

R

K

G

D

D

D

A

E

E

L

L

E

A

K

Q

A

S

W

I

E

S

S

M

A

T

R

R

Q

A

E

E

A

A

A

K

A

A

S

A

F

F

G

S

N

N

D
|
D

G

M

M

V

Y

Y

M

M

E

E

K

K

L
x
Y

I
x
L

V

E

D

N

P

P

R

R

H
|
H

I

V

E

E

I

I

Q

Q

V

V

V

L

G

A

D

D

S

G

Y

Q

G

G

K

N

A

A

C

I

H

Y

L

L

S

A

E

E

R

R

D

D

C

C

S

S

I

M

Q
|
Q

R

R

R
|
R

H
|
H

Q

Q

K

K

L

V

T

V

E

E

T

A

P

P

S

A

P

P

F

G

M

I

T

T

D

P

E

E

L

L

R

R

L

R

K

Y

M

I

G

G

E

E

A

R

A

C

V

A

K

K

A

A

A

C

E

V

Y

D

I

I

K

G

Y

Y

E

R

G

G

A

A

G

G

T
|
T

I

F

E
|
E

F

F

L
|
L

V

F

D

E

K

-

D

N

R

G

N

E

F

F

Y

Y

F

F

M

I

E
|
E

M

M

N
|
N

T

T

R
|
R

I

I

Q

Q

V

V

E
|
E

H

H

P

P

I

V

T

T

E

E

Q

M

V

I

I

T

D

G

Y

V

D

D

L

L

I

I

R

K

E

E

Q

Q

I

L

L

R

V

I

A

A

G

G

V

Q

P

P

I

L

S

S

G

I

K

K

N

Q

Y

E

L

E

P

V

Q

H

L

V

-

R

-

G

H

H

S

A

I

V

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

D

D

P

P

F

-

N

N

D

T

F

F

R

L

P

P

S

S

P

P

G

G

K

K

I

I

T

T

T

R

L

F

H

H

A

A

P

P

G

G

H

F

G

G

V

V

R

R

L

W

D

E

T

S

H

H

V

I

Y

Y

S

A

G

G

Y

Y

T

T

I

V

P

P

N

Y

Y

Y

D

D

S

S

M

M

I

I

A

G

K

K

L

L

I

I

T

C

T

Y

A

G

Q

E

T

N

R

R

E

D

E

V

A

A

I

I

S

A

K

R

M

M

K

K

R

N

A

A

L

L

D

Q

E

E

F

L

V

I

I

I

E

D

G

G

I

I

K

K

T

T

T

N

I

V

P

D

F

L

H

Q

R

I

Q

R

L

I

M

M

D

N

N

D

P

E

D

N

Y

F

V

Q

A

H

G

G

N

G

Y

T

T

N

T
x
I

A

H

F

Y

M

L

E

E

active site: K116 (= K116), K159 (= K158), D196 (= D195), H209 (= H208), R235 (= R234), T274 (= T273), E276 (= E275), E288 (= E288), N290 (= N290), R292 (= R292), E296 (= E296), R338 (= R336)
binding 5-methyl-6-phenylquinazoline-2,4-diamine: K159 (= K158), Y203 (≠ L202), L204 (≠ I203), Q233 (= Q232), H236 (= H235), L278 (= L277), I437 (≠ T436)

2w6mA Crystal structure of biotin carboxylase from e. Coli in complex with amino-oxazole fragment series (see paper)
56% identity, 98% coverage: 1:440/450 of query aligns to 1:441/446 of 2w6mA

query
sites
2w6mA

M

M

F

L

K

D

K

K

I

I

L

V

I

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

V

I

I

L

R

R

T

A

C

C

R

K

E

E

M

L

G

G

I

I

K

K

T

T

V

V

A

A

V

V

Y

H

S

S

T

S

A

A

D

D

A

R

D

D

S

L

L

K

H

H

V

V

R

L

F

L

A

A

D

D

E

E

A

T

V

V

C

C

I

I

G

G

P

P

A

A

P

P

S

S

A

V

Q

K

S

S

Y

Y

L

L

K

N

M

I

Q

P

N

A

I

I

A

S

A

A

E

E

I

I

T

T

N

G

A

A

D

V

A

A

I

I

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

S

S

E

E

N

N

A

A

K

N

F

F

S

A

E

E

L

Q

C

V

Q

E

K

R

H

S

G

G

I

F

K

I

F

F

I

I

G

G

A

P

S

K

P

A

D

E

M

T

I

I

D

R

K

L

M

M

G

G

D

D

K
|
K

A

V

T

S

A

A

K

I

E

A

T

A

M

M

K

K

A

K

A

A

G

G

V

V

P

P

C

C

V

V

P

P

G

G

S

S

D

D

G

G

L

P

L

L

-

G

E

D

S

D

L

M

D

D

H

K

A

N

R

R

K

A

V

I

A

A

K

K

E

R

I

I

G

G

Y

Y

P

P

V

V

M
x
I

M

I

K
|
K

A

A

T

S

A

G

G

G

K

R

G

G

M
|
M

R

R

E

V

I

V

F

R

K

G

D

D

D

A

E

E

L

L

E

A

K

Q

A

S

W

I

E

S

S

M

A

T

R

R

Q

A

E

E

A

A

A

K

A

A

S

A

F

F

G

S

N

N

D
|
D

G

M

M

V

Y

Y

M

M

E
|
E

K
|
K

L
x
Y

I

L

V

E

D

N

P

P

R

R

H
|
H

I

V

E

E

I

I

Q

Q

V

V

V

L

G

A

D

D

S

G

Y

Q

G

G

K

N

A

A

C

I

H

Y

L

L

S

A

E

E

R

R

D

D

C

C

S

S

I

M

Q

Q

R

R

R
|
R

H
|
H

Q

Q

K

K

L

V

T

V

E

E

T

A

P

P

S

A

P

P

F

G

M

I

T

T

D

P

E

E

L

L

R

R

L

R

K

Y

M

I

G

G

E

E

A

R

A

C

V

A

K

K

A

A

A

C

E

V

Y

D

I

I

K

G

Y

Y

E

R

G

G

A

A

G

G

T
|
T

I

F

E
|
E

F

F

L
|
L

V

F

D

E

K

-

D

N

R

G

N

E

F

F

Y

Y

F

F

M

I

E
|
E

M

M

N
|
N

T

T

R
|
R

I

I

Q

Q

V

V

E
|
E

H

H

P

P

I

V

T

T

E

E

Q

M

V

I

I

T

D

G

Y

V

D

D

L

L

I

I

R

K

E

E

Q

Q

I

L

L

R

V

I

A

A

G

G

V

Q

P

P

I

L

S

S

G

I

K

K

N

Q

Y

E

L

E

P

V

Q

H

L

V

-

R

-

G

H

H

S

A

I

V

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

D

D

P

P

F

-

N

N

D

T

F

F

R

L

P

P

S

S

P

P

G

G

K

K

I

I

T

T

T

R

L

F

H

H

A

A

P

P

G

G

H

F

G

G

V

V

R

R

L

W

D

E

T

S

H

H

V

I

Y

Y

S

A

G

G

Y

Y

T

T

I

V

P

P

N

Y

Y

Y

D

D

S

S

M

M

I

I

A

G

K

K

L

L

I

I

T

C

T

Y

A

G

Q

E

T

N

R

R

E

D

E

V

A

A

I

I

S

A

K

R

M

M

K

K

R

N

A

A

L

L

D

Q

E

E

F

L

V

I

I

I

E

D

G

G

I

I

K

K

T

T

T

N

I

V

P

D

F

L

H

Q

R

I

Q

R

L

I

M

M

D

N

N

D

P

E

D

N

Y

F

V

Q

A

H

G

G

N

G

Y

T

T

N

T
x
I

A

H

F

Y

M

L

E

E

active site: K116 (= K116), K159 (= K158), D196 (= D195), H209 (= H208), R235 (= R234), T274 (= T273), E276 (= E275), E288 (= E288), N290 (= N290), R292 (= R292), E296 (= E296), R338 (= R336)
binding (2-amino-1,3-oxazol-5-yl)-(3-bromophenyl)methanone: I157 (≠ M156), K159 (= K158), M169 (= M168), E201 (= E200), K202 (= K201), Y203 (≠ L202), H236 (= H235), L278 (= L277), I437 (≠ T436)

Query Sequence

>WP_091522473.1 NCBI__GCF_900115115.1:WP_091522473.1
MFKKILIANRGEIALRVIRTCREMGIKTVAVYSTADADSLHVRFADEAVCIGPAPSAQSY
LKMQNIIAAAEITNADAIHPGYGFLSENAKFSELCQKHGIKFIGASPDMIDKMGDKATAK
ETMKAAGVPCVPGSDGLLESLDHARKVAKEIGYPVMMKATAGGGGKGMREIFKDDELEKA
WESARQEAAASFGNDGMYMEKLIVDPRHIEIQVVGDSYGKACHLSERDCSIQRRHQKLTE
ETPSPFMTDELRLKMGEAAVKAAEYIKYEGAGTIEFLVDKDRNFYFMEMNTRIQVEHPIT
EQVIDYDLIREQILVAAGVPISGKNYLPQLHSIECRINAEDPFNDFRPSPGKITTLHAPG
GHGVRLDTHVYSGYTIPPNYDSMIAKLITTAQTREEAISKMKRALDEFVIEGIKTTIPFH
RQLMDNPDYVAGNYTTAFMETFKIQKPVEE

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