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)
59% identity, 99% coverage: 1:443/447 of query aligns to 1:439/440 of 6oi8A

query
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6oi8A

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active site: K116 (= K116), K159 (= K158), D191 (= D195), H204 (= H208), R230 (= R234), T269 (= T273), E271 (= E275), E283 (= E287), N285 (= N289), R287 (= R291), E291 (= E295), R333 (= R337)
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 (≠ L156), K159 (= K158), M164 (= M168), E196 (= E200), Y198 (= Y202), L199 (= L203), H204 (= H208), Q228 (= Q232), E271 (= E275), L273 (= L277), E283 (= E287), I432 (= I436)

4mv3A Crystal structure of biotin carboxylase from haemophilus influenzae in complex with amppcp and bicarbonate (see paper)
59% identity, 99% coverage: 1:443/447 of query aligns to 1:438/439 of 4mv3A

query
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4mv3A

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active site: K116 (= K116), K159 (= K158), D190 (= D195), H203 (= H208), R229 (= R234), T268 (= T273), E270 (= E275), E282 (= E287), N284 (= N289), R286 (= R291), E290 (= E295), R332 (= R337)
binding phosphomethylphosphonic acid adenylate ester: K159 (= K158), M163 (= M168), E195 (= E200), Y197 (= Y202), L198 (= L203), E270 (= E275), L272 (= L277), E282 (= E287)
binding bicarbonate ion: R286 (= R291), Q288 (= Q293), V289 (= V294)

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)
60% identity, 99% coverage: 1:443/447 of query aligns to 1:444/448 of P43873

query
sites
P43873

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L

G

G

V

V

R

R

V

W

D

D

S

S

G

H

V

V

Y

Y

Q

G

G

G

Y

Y

R

T

I

V

P

P

Y

H

Y

Y

D

D

S

S

L

M

I

I

G

A

K

K

L

L

I

I

V

T

H

Y

G

G

K

D

T

T

R

R

N

E

E

V

C

A

L

I

M

R

R

R

L

M

K

Q

R

N

A

A

L

L

S

S

E

E

F

T

V

I

I

I

D

D

G

G

I

I

E

K

T

T

T

N

I

I

P

P

L

L

F

H

N

E

D

L

L

I

I

L

Q

E

Q

D

P

E

D

N

I

F

A

Q

N

K

G

G

M

G

Y

T

D

N

I

I

H

H

W

Y

L

L

E

E

K

K

Y

K

L

L

K116 (= K116) binding ATP
K159 (= K158) binding ATP
EKYL 201:204 (= EKYL 200:203) binding ATP
E276 (= E275) binding ATP; binding Mg(2+)
E288 (= E287) binding ATP; binding Mg(2+)
N290 (= N289) 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
60% identity, 99% coverage: 1:443/447 of query aligns to 1:444/445 of 6ojhA

query
sites
6ojhA

M

M

F

L

D

E

K

K

V

V

L

V

I

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

I

I

Q

L

R

R

A

A

C

C

K

K

E

E

L

L

G

G

I

I

A

K

T

T

V

V

A

A

V

V

H

H

S

S

T

T

A

A

D

D

A

R

D

D

A

L

M

K

H

H

V

V

R

L

L

L

A

A

D

D

E

E

S

T

V

I

C

C

I

I

G

G

P

P

P

A

S

P

A

S

A

A

E

K

S

S

Y

Y

L

L

N

N

I

I

P

P

R

A

L

I

A

A

C

A

E

E

I

V

T

T

G

G

A

A

D

D

A

A

V

I

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

S

S

E

E

N

N

A

A

R

D

F

F

A

A

E

E

I

Q

L

V

E

E

E

R

H

S

Q

G

I

F

T

T

F

F

I

I

G

G

P

P

T

T

S

A

E

D

H

V

I

I

R

R

I

L

M

M

G

G

D

D

K
|
K

I

V

E

S

A

A

K

I

E

K

T

A

A

M

K

K

R

K

L

A

G

G

I

V

P

P

V

C

V

V

P

P

G

G

S

S

D

D

G

G

A

P

V

V

N

S

T

N

E

D

-

I

A

A

E

K

A

N

M

K

K

E

V

I

A

A

K

K

S

R

M

I

G

G

F

Y

P

P

V

I

L

I

I

I

K
|
K

A

A

S

S

A

G

G

G

R

R

G

G

M
|
M

K

R

V

V

A

V

H

R

T

S

A

E

A

D

D

A

L

L

G

E

L

E

A

S

L

I

S

A

T

M

A

T

R

K

A

A

E

E

A

A

K

K

A

A

F

F

G

N

N

N

D
|
D

A

M

V

V

Y

Y

V

M

E
|
E

K

K

Y
|
Y

L
|
L

G

E

K

N

P

P

R

R

H
|
H

I

V

E

E

V

I

Q

Q

V

V

F

L

G

A

D

D

G

T

Q

H

G

G

N

N

A

A

I

V

H

Y

L

L

G

A

E

E

R

R

D

D

C

C

S

S

L

M

Q

Q

R

R

R
|
R

H
|
H

Q

Q

K

K

V

V

L

V

E

E

A

A

P

P

S

A

P

P

A

G

L

I

N

T

A

E

A

V

R

R

A

R

K

D

I

I

G

G

E

S

T

R

V

C

A

A

D

N

A

A

M

C

R

V

K

E

L

I

K

G

Y

Y

R

R

G

G

A

A

G

G

T
|
T

V

F

E
|
E

F

F

L
|
L

Y

Y

E

E

D

N

G

G

E

E

F

F

Y

Y

F

F

I

I

E
|
E

M

M

N
|
N

T

T

R
|
R

L

I

Q

Q

V

V

E
|
E

H

H

P

P

V

V

T

T

E

E

A

M

I

I

T

T

G

G

I

V

D

D

L

L

V

V

L

K

E

E

Q

Q

I

L

R

R

V

I

A

A

S

A

G

G

A

L

K

P

L

I

S

S

L

F

T

K

Q

Q

Q

E

D

D

V

I

T

K

F

V

S

K

G

G

H

H

A

A

I

M

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

N

D

P

P

R

K

T

T

F

F

R

L

P

P

S

S

P

P

G

G

Q

K

I

V

T

N

Y

H

W

L

H

H

P

S

P

P

G

G

L

L

G

G

V

V

R

R

V

W

D

D

S

S

G

H

V

V

Y

Y

Q

G

G

G

Y

Y

R

T

I

V

P

P

Y

H

Y

Y

D

D

S

S

L

M

I

I

G

A

K

K

L

L

I

I

V

T

H

Y

G

G

K

D

T

T

R

R

N

E

E

V

C

A

L

I

M

R

R

R

L

M

K

Q

R

N

A

A

L

L

S

S

E

E

F

T

V

I

I

I

D

D

G

G

I

I

E

K

T

T

T

N

I

I

P

P

L

L

F

H

N

E

D

L

L

I

I

L

Q

E

Q

D

P

E

D

N

I

F

A

Q

N

K

G

G

M

G

Y

T

D

N

I
|
I

H

H

W

Y

L

L

E

E

K

K

Y

K

L

L

active site: K116 (= K116), K159 (= K158), D196 (= D195), H209 (= H208), R235 (= R234), T274 (= T273), E276 (= E275), E288 (= E287), N290 (= N289), R292 (= R291), E296 (= E295), R338 (= R337)
binding calcium ion: E276 (= E275), E288 (= E287), N290 (= N289)
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 (= Y202), L204 (= L203), H236 (= H235), L278 (= L277), E288 (= E287), I437 (= I436)

3rupA Crystal structure of e.Coli biotin carboxylase in complex with two adp and two ca ions (see paper)
60% identity, 99% coverage: 1:443/447 of query aligns to 1:444/444 of 3rupA

query
sites
3rupA

M

M

F

L

D

D

K

K

V

I

L

V

I

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

I

I

Q

L

R

R

A

A

C

C

K

K

E

E

L

L

G

G

I

I

A

K

T

T

V

V

A

A

V

V

H

H

S

S

T

S

A

A

D

D

A

R

D

D

A

L

M

K

H

H

V

V

R

L

L

L

A

A

D

D

E

E

S

T

V

V

C

C

I

I

G

G

P

P

P

A

S

P

A

S

A

V

E

K

S

S

Y

Y

L

L

N

N

I

I

P

P

R

A

L

I

A

S

A

A

C

A

E

E

I

I

T

T

G

G

A

A

D

V

A

A

V

I

H

H

P

P

G

G

Y
|
Y

G
|
G

F

F

L

L

S

S

E
|
E

N

N

A

A

R

N

F

F

A

A

E

E

I

Q

L

V

E

E

E

R

H

S

Q

G

I

F

T

I

F

F

I

I

G

G

P

P

T

K

S

A

E

E

H

T

I

I

R

R

I

L

M

M

G

G

D

D

K
|
K

I

V

E

S

A

A

K

I

E

A

T

A

A

M

K

K

R

K

L

A

G

G

I

V

P

P

V

C

V

V

P

P

G

G

S

S

D

D

G

G

A

P

V

L

N

G

T

D

E

D

A

M

E

D

A

K

M

N

K

R

-

A

V

I

A

A

K

K

S

R

M

I

G

G

F

Y

P

P

V

V

L

I

I

I

K
|
K

A

A

S

S

A

G

G

G

G
|
G

R
|
R

G

G

M
|
M

K

R

V

V

A

V

H

R

T

G

A

D

A

A

D

E

L

L

G

A

L

Q

A

S

L

I

S

S

T

M

A

T

R

R

A

A

E

E

A

A

K

K

A

A

F
|
F

G

S

N

N

D
|
D

A

M

V

V

Y

Y

V

M

E
|
E

K
|
K

Y
|
Y

L
|
L

G

E

K

N

P

P

R

R

H
|
H

I

V

E

E

V

I

Q

Q

V

V

F

L

G

A

D

D

G

G

Q

Q

G

G

N

N

A

A

I

I

H

Y

L

L

G

A

E

E

R

R

D

D

C

C

S

S

L

M

Q
|
Q

R

R

R
|
R

H
|
H

Q

Q

K
|
K

V

V

L

V

E

E

A

A

P

P

S

A

P

P

A

G

L

I

N

T

A

P

A

E

A

L

R

R

A

R

K

Y

I

I

G

G

E

E

T

R

V

C

A

A

D

K

A

A

M

C

R

V

K

D

L

I

K

G

Y

Y

R

R

G

G

A

A

G

G

T
|
T

V

F

E
|
E

F

F

L
|
L

Y

F

E

E

D

N

G

G

E

E

F

F

Y

Y

F

F

I

I

E
|
E

M

M

N
|
N

T

T

R
|
R

L

I

Q

Q

V
|
V

E
|
E

H

H

P

P

V

V

T

T

E

E

A

M

I

I

T

T

G

G

I

V

D

D

L

L

V

I

L

K

E

E

Q

Q

I

L

R

R

V

I

A

A

S

A

G

G

A

Q

K

P

L

L

S

S

L

I

T

K

Q

Q

Q

E

D

E

V

V

T

H

F

V

S

R

G

G

H

H

A

A

I

V

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

N

D

P

P

R

N

T

T

F

F

R

L

P

P

S

S

P

P

G

G

Q

K

I

I

T

T

Y

R

W

F

H

H

P

A

P

P

G

G

L

F

G

G

V

V

R

R

V

W

D

E

S

S

G

H

V

I

Y

Y

Q

A

G

G

Y

Y

R

T

I

V

P

P

Y

Y

D
|
D

S

S

L

M

I

I

G

G

K

K

L

L

I

I

V

C

H

Y

G

G

K

E

T

N

R

R

N

D

E

V

C

A

L

I

M

A

R

R

L

M

K

K

R

N

A

A

L

L

S

Q

E

E

F

L

V

I

I

I

D

D

G

G

I

I

E

K

T

T

T

N

I

V

P

D

L

L

F

Q

N

I

D

R

L

I

I

M

Q

N

Q

D

P

E

D

N

I

F

A

Q

N

H

G

G

M

G

Y

T

D

N

I
|
I

H

H

W

Y

L

L

E

E

K

K

Y

K

L

L

active site: K116 (= K116), K159 (= K158), D196 (= D195), H209 (= H208), R235 (= R234), T274 (= T273), E276 (= E275), E288 (= E287), N290 (= N289), R292 (= R291), E296 (= E295), R338 (= R337)
binding adenosine-5'-diphosphate: Y82 (= Y82), G83 (= G83), K116 (= K116), K159 (= K158), G164 (= G163), G164 (= G163), G165 (= G164), G166 (= G165), R167 (= R166), M169 (= M168), F193 (= F192), E201 (= E200), K202 (= K201), Y203 (= Y202), L204 (= L203), H209 (= H208), Q233 (= Q232), H236 (= H235), K238 (= K237), L278 (= L277), E288 (= E287), R292 (= R291), V295 (= V294), E296 (= E295), R338 (= R337), D382 (= D381), I437 (= I436)
binding calcium ion: E87 (= E87), E276 (= E275), E288 (= E287), E288 (= E287), N290 (= N289)

3g8cA Crystal structure of biotin carboxylase in complex with biotin, bicarbonate, adp and mg ion (see paper)
60% identity, 99% coverage: 1:443/447 of query aligns to 1:444/444 of 3g8cA

query
sites
3g8cA

M

M

F

L

D

D

K

K

V

I

L

V

I

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

I

I

Q

L

R

R

A

A

C

C

K

K

E

E

L

L

G

G

I

I

A

K

T

T

V

V

A

A

V

V

H

H

S

S

T

S

A

A

D

D

A

R

D

D

A

L

M

K

H

H

V

V

R

L

L

L

A

A

D

D

E

E

S

T

V

V

C

C

I

I

G

G

P

P

P

A

S

P

A

S

A

V

E

K

S

S

Y

Y

L

L

N

N

I

I

P

P

R

A

L

I

A

S

A

A

C

A

E

E

I

I

T

T

G

G

A

A

D

V

A

A

V

I

H

H

P

P

G

G

Y
|
Y

G

G

F
|
F

L

L

S

S

E

E

N

N

A

A

R

N

F

F

A

A

E

E

I

Q

L

V

E

E

E

R

H

S

Q

G

I

F

T

I

F

F

I

I

G

G

P

P

T

K

S

A

E

E

H

T

I

I

R

R

I

L

M

M

G

G

D

D

K
|
K

I

V

E

S

A

A

K

I

E

A

T

A

A

M

K

K

R

K

L

A

G

G

I

V

P

P

V

C

V

V

P

P

G

G

S

S

D

D

G

G

A

P

V

L

N

G

T

D

E

D

A

M

E

D

A

K

M

N

K

R

-

A

V

I

A

A

K

K

S

R

M

I

G

G

F

Y

P

P

V

V

L
x
I

I

I

K
|
K

A

A

S

S

A

G

G

G

G
|
G

G

G

R

R

G

G

M
|
M

K

R

V

V

A

V

H

R

T

G

A

D

A

A

D

E

L

L

G

A

L

Q

A

S

L

I

S

S

T

M

A

T

R

R

A

A

E

E

A

A

K

K

A

A

F

F

G

S

N

N

D
|
D

A

M

V

V

Y

Y

V

M

E
|
E

K
|
K

Y
|
Y

L
|
L

G

E

K

N

P

P

R

R

H
|
H

I

V

E

E

V

I

Q

Q

V

V

F

L

G

A

D

D

G

G

Q

Q

G

G

N

N

A

A

I

I

H

Y

L

L

G

A

E

E

R

R

D

D

C

C

S

S

L

M

Q
|
Q

R

R

R
|
R

H
|
H

Q

Q

K
|
K

V

V

L

V

E

E

A

A

P

P

S

A

P

P

A

G

L

I

N

T

A

P

A

E

A

L

R

R

A

R

K

Y

I

I

G

G

E

E

T

R

V

C

A

A

D

K

A

A

M

C

R

V

K

D

L

I

K

G

Y

Y

R

R

G

G

A

A

G

G

T
|
T

V

F

E
|
E

F

F

L
|
L

Y

F

E

E

D

N

G

G

E

E

F

F

Y

Y

F

F

I

I

E
|
E

M

M

N
|
N

T

T

R
|
R

L

I

Q
|
Q

V
|
V

E
|
E

H

H

P

P

V

V

T

T

E

E

A

M

I

I

T

T

G

G

I

V

D

D

L

L

V

I

L

K

E

E

Q

Q

I

L

R

R

V

I

A

A

S

A

G

G

A

Q

K

P

L

L

S

S

L

I

T

K

Q

Q

Q

E

D

E

V

V

T

H

F

V

S

R

G

G

H

H

A

A

I

V

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

N

D

P

P

R

N

T

T

F

F

R

L

P

P

S

S

P

P

G

G

Q

K

I

I

T

T

Y

R

W

F

H

H

P

A

P

P

G

G

L

F

G

G

V

V

R

R

V

W

D

E

S

S

G

H

V

I

Y

Y

Q

A

G

G

Y

Y

R

T

I

V

P

P

Y

Y

D
|
D

S

S

L

M

I

I

G

G

K

K

L

L

I

I

V

C

H

Y

G

G

K

E

T

N

R

R

N

D

E

V

C

A

L

I

M

A

R

R

L

M

K

K

R

N

A

A

L

L

S

Q

E

E

F

L

V

I

I

I

D

D

G

G

I

I

E

K

T

T

T

N

I

V

P

D

L

L

F

Q

N

I

D

R

L

I

I

M

Q

N

Q

D

P

E

D

N

I

F

A

Q

N

H

G

G

M

G

Y

T

D

N

I
|
I

H

H

W

Y

L

L

E

E

K

K

Y

K

L

L

active site: K116 (= K116), K159 (= K158), D196 (= D195), H209 (= H208), R235 (= R234), T274 (= T273), E276 (= E275), E288 (= E287), N290 (= N289), R292 (= R291), E296 (= E295), R338 (= R337)
binding adenosine-5'-diphosphate: I157 (≠ L156), K159 (= K158), G164 (= G163), M169 (= M168), E201 (= E200), K202 (= K201), Y203 (= Y202), L204 (= L203), Q233 (= Q232), H236 (= H235), L278 (= L277), E288 (= E287), I437 (= I436)
binding bicarbonate ion: K238 (= K237), R292 (= R291), Q294 (= Q293), V295 (= V294), E296 (= E295)
binding biotin: Y82 (= Y82), F84 (= F84), R292 (= R291), V295 (= V294), R338 (= R337), D382 (= D381)
binding magnesium ion: E276 (= E275), E288 (= E287)

3jziA Crystal structure of biotin carboxylase from e. Coli in complex with benzimidazole series (see paper)
60% identity, 99% coverage: 1:443/447 of query aligns to 1:444/445 of 3jziA

query
sites
3jziA

M

M

F

L

D

D

K

K

V

I

L

V

I

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

I

I

Q

L

R

R

A

A

C

C

K

K

E

E

L

L

G

G

I

I

A

K

T

T

V

V

A

A

V

V

H

H

S

S

T

S

A

A

D

D

A

R

D

D

A

L

M

K

H

H

V

V

R

L

L

L

A

A

D

D

E

E

S

T

V

V

C

C

I

I

G

G

P

P

P

A

S

P

A

S

A

V

E

K

S

S

Y

Y

L

L

N

N

I

I

P

P

R

A

L

I

A

S

A

A

C

A

E

E

I

I

T

T

G

G

A

A

D

V

A

A

V

I

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

S

S

E

E

N

N

A

A

R

N

F

F

A

A

E

E

I

Q

L

V

E

E

E

R

H

S

Q

G

I

F

T

I

F

F

I

I

G

G

P

P

T

K

S

A

E

E

H

T

I

I

R

R

I

L

M

M

G

G

D

D

K
|
K

I

V

E

S

A

A

K

I

E

A

T

A

A

M

K

K

R

K

L

A

G

G

I

V

P

P

V

C

V

V

P

P

G

G

S

S

D

D

G

G

A

P

V

L

N

G

T

D

E

D

A

M

E

D

A

K

M

N

K

R

-

A

V

I

A

A

K

K

S

R

M

I

G

G

F

Y

P

P

V

V

L

I

I

I

K
|
K

A
|
A

S

S

A

G

G

G

G
|
G

G

G

R

R

G

G

M
|
M

K

R

V

V

A

V

H

R

T

G

A

D

A

A

D

E

L

L

G

A

L

Q

A

S

L

I

S

S

T

M

A

T

R

R

A

A

E

E

A

A

K

K

A

A

F

F

G

S

N

N

D
|
D

A

M

V

V

Y
|
Y

V

M

E
|
E

K
|
K

Y
|
Y

L

L

G

E

K

N

P

P

R

R

H
|
H

I

V

E

E

V

I

Q

Q

V

V

F

L

G

A

D

D

G

G

Q

Q

G

G

N

N

A

A

I

I

H

Y

L

L

G

A

E

E

R

R

D

D

C

C

S

S

L

M

Q
|
Q

R

R

R
|
R

H
|
H

Q

Q

K

K

V

V

L

V

E

E

A

A

P

P

S

A

P

P

A

G

L

I

N

T

A

P

A

E

A

L

R

R

A

R

K

Y

I

I

G

G

E

E

T

R

V

C

A

A

D

K

A

A

M

C

R

V

K

D

L

I

K

G

Y

Y

R

R

G

G

A

A

G

G

T
|
T

V

F

E
|
E

F

F

L
|
L

Y

F

E

E

D

N

G

G

E

E

F

F

Y

Y

F

F

I
|
I

E
|
E

M

M

N
|
N

T

T

R
|
R

L

I

Q

Q

V

V

E
|
E

H

H

P

P

V

V

T

T

E

E

A

M

I

I

T

T

G

G

I

V

D

D

L

L

V

I

L

K

E

E

Q

Q

I

L

R

R

V

I

A

A

S

A

G

G

A

Q

K

P

L

L

S

S

L

I

T

K

Q

Q

Q

E

D

E

V

V

T

H

F

V

S

R

G

G

H

H

A

A

I

V

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

N

D

P

P

R

N

T

T

F

F

R

L

P

P

S

S

P

P

G

G

Q

K

I

I

T

T

Y

R

W

F

H

H

P

A

P

P

G

G

L

F

G

G

V

V

R

R

V

W

D

E

S

S

G

H

V

I

Y

Y

Q

A

G

G

Y

Y

R

T

I

V

P

P

Y

Y

D

D

S

S

L

M

I

I

G

G

K

K

L

L

I

I

V

C

H

Y

G

G

K

E

T

N

R

R

N

D

E

V

C

A

L

I

M

A

R

R

L

M

K

K

R

N

A

A

L

L

S

Q

E

E

F

L

V

I

I

I

D

D

G

G

I

I

E

K

T

T

T

N

I

V

P

D

L

L

F

Q

N

I

D

R

L

I

I

M

Q

N

Q

D

P

E

D

N

I

F

A

Q

N

H

G

G

M

G

Y

T

D

N

I

I

H

H

W

Y

L

L

E

E

K

K

Y

K

L

L

active site: K116 (= K116), K159 (= K158), D196 (= D195), H209 (= H208), R235 (= R234), T274 (= T273), E276 (= E275), E288 (= E287), N290 (= N289), R292 (= R291), E296 (= E295), R338 (= R337)
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 (= Y202), H209 (= H208), Q233 (= Q232), H236 (= H235), L278 (= L277), I287 (= I286), E288 (= E287)

2w6oA Crystal structure of biotin carboxylase from e. Coli in complex with 4-amino-7,7-dimethyl-7,8-dihydro-quinazolinone fragment (see paper)
60% identity, 99% coverage: 1:443/447 of query aligns to 1:444/445 of 2w6oA

query
sites
2w6oA

M

M

F

L

D

D

K

K

V

I

L

V

I

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

I

I

Q

L

R

R

A

A

C

C

K

K

E

E

L

L

G

G

I

I

A

K

T

T

V

V

A

A

V

V

H

H

S

S

T

S

A

A

D

D

A

R

D

D

A

L

M

K

H

H

V

V

R

L

L

L

A

A

D

D

E

E

S

T

V

V

C

C

I

I

G

G

P

P

P

A

S

P

A

S

A

V

E

K

S

S

Y

Y

L

L

N

N

I

I

P

P

R

A

L

I

A

S

A

A

C

A

E

E

I

I

T

T

G

G

A

A

D

V

A

A

V

I

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

S

S

E

E

N

N

A

A

R

N

F

F

A

A

E

E

I

Q

L

V

E

E

E

R

H

S

Q

G

I

F

T

I

F

F

I

I

G

G

P

P

T

K

S

A

E

E

H

T

I

I

R

R

I

L

M

M

G

G

D

D

K
|
K

I

V

E

S

A

A

K

I

E

A

T

A

A

M

K

K

R

K

L

A

G

G

I

V

P

P

V

C

V

V

P

P

G

G

S

S

D

D

G

G

A

P

V

L

N

G

T

D

E

D

A

M

E

D

A

K

M

N

K

R

-

A

V

I

A

A

K

K

S

R

M

I

G

G

F

Y

P

P

V

V

L

I

I

I

K
|
K

A

A

S

S

A

G

G

G

R

R

G

G

M

M

K

R

V

V

A

V

H

R

T

G

A

D

A

A

D

E

L

L

G

A

L

Q

A

S

L

I

S

S

T

M

A

T

R

R

A

A

E

E

A

A

K

K

A

A

F

F

G

S

N

N

D
|
D

A

M

V

V

Y

Y

V

M

E

E

K
|
K

Y
|
Y

L
|
L

G

E

K

N

P

P

R

R

H
|
H

I

V

E

E

V

I

Q

Q

V

V

F

L

G

A

D

D

G

G

Q

Q

G

G

N

N

A

A

I

I

H

Y

L

L

G

A

E

E

R

R

D

D

C

C

S

S

L

M

Q

Q

R

R

R
|
R

H

H

Q

Q

K

K

V

V

L

V

E

E

A

A

P

P

S

A

P

P

A

G

L

I

N

T

A

P

A

E

A

L

R

R

A

R

K

Y

I

I

G

G

E

E

T

R

V

C

A

A

D

K

A

A

M

C

R

V

K

D

L

I

K

G

Y

Y

R

R

G

G

A

A

G

G

T
|
T

V

F

E
|
E

F

F

L
|
L

Y

F

E

E

D

N

G

G

E

E

F

F

Y

Y

F

F

I

I

E
|
E

M

M

N
|
N

T

T

R
|
R

L

I

Q

Q

V

V

E
|
E

H

H

P

P

V

V

T

T

E

E

A

M

I

I

T

T

G

G

I

V

D

D

L

L

V

I

L

K

E

E

Q

Q

I

L

R

R

V

I

A

A

S

A

G

G

A

Q

K

P

L

L

S

S

L

I

T

K

Q

Q

Q

E

D

E

V

V

T

H

F

V

S

R

G

G

H

H

A

A

I

V

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

N

D

P

P

R

N

T

T

F

F

R

L

P

P

S

S

P

P

G

G

Q

K

I

I

T

T

Y

R

W

F

H

H

P

A

P

P

G

G

L

F

G

G

V

V

R

R

V

W

D

E

S

S

G

H

V

I

Y

Y

Q

A

G

G

Y

Y

R

T

I

V

P

P

Y

Y

D

D

S

S

L

M

I

I

G

G

K

K

L

L

I

I

V

C

H

Y

G

G

K

E

T

N

R

R

N

D

E

V

C

A

L

I

M

A

R

R

L

M

K

K

R

N

A

A

L

L

S

Q

E

E

F

L

V

I

I

I

D

D

G

G

I

I

E

K

T

T

T

N

I

V

P

D

L

L

F

Q

N

I

D

R

L

I

I

M

Q

N

Q

D

P

E

D

N

I

F

A

Q

N

H

G

G

M

G

Y

T

D

N

I
|
I

H

H

W

Y

L

L

E

E

K

K

Y

K

L

L

active site: K116 (= K116), K159 (= K158), D196 (= D195), H209 (= H208), R235 (= R234), T274 (= T273), E276 (= E275), E288 (= E287), N290 (= N289), R292 (= R291), E296 (= E295), R338 (= R337)
binding 4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one: K159 (= K158), K202 (= K201), Y203 (= Y202), L204 (= L203), L278 (= L277), I437 (= I436)

2w6nA Crystal structure of biotin carboxylase from e. Coli in complex with amino-oxazole fragment series (see paper)
60% identity, 99% coverage: 1:443/447 of query aligns to 1:444/445 of 2w6nA

query
sites
2w6nA

M

M

F

L

D

D

K

K

V

I

L

V

I

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

I

I

Q

L

R

R

A

A

C

C

K

K

E

E

L

L

G

G

I

I

A

K

T

T

V

V

A

A

V

V

H

H

S

S

T

S

A

A

D

D

A

R

D

D

A

L

M

K

H

H

V

V

R

L

L

L

A

A

D

D

E

E

S

T

V

V

C

C

I

I

G

G

P

P

P

A

S

P

A

S

A

V

E

K

S

S

Y

Y

L

L

N

N

I

I

P

P

R

A

L

I

A

S

A

A

C

A

E

E

I

I

T

T

G

G

A

A

D

V

A

A

V

I

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

S

S

E

E

N

N

A

A

R

N

F

F

A

A

E

E

I

Q

L

V

E

E

E

R

H

S

Q

G

I

F

T

I

F

F

I

I

G

G

P

P

T

K

S

A

E

E

H

T

I

I

R

R

I

L

M

M

G

G

D

D

K
|
K

I

V

E

S

A

A

K

I

E

A

T

A

A

M

K

K

R

K

L

A

G

G

I

V

P

P

V

C

V

V

P

P

G

G

S

S

D

D

G

G

A

P

V

L

N

G

T

D

E

D

A

M

E

D

A

K

M

N

K

R

-

A

V

I

A

A

K

K

S

R

M

I

G

G

F

Y

P

P

V

V

L
x
I

I

I

K
|
K

A

A

S

S

A

G

G

G

R

R

G

G

M
|
M

K

R

V

V

A

V

H

R

T

G

A

D

A

A

D

E

L

L

G

A

L

Q

A

S

L

I

S

S

T

M

A

T

R

R

A

A

E

E

A

A

K

K

A

A

F

F

G

S

N

N

D
|
D

A

M

V

V

Y

Y

V

M

E
|
E

K
|
K

Y
|
Y

L

L

G

E

K

N

P

P

R

R

H
|
H

I

V

E

E

V

I

Q

Q

V

V

F

L

G

A

D

D

G

G

Q

Q

G

G

N

N

A

A

I

I

H

Y

L

L

G

A

E

E

R

R

D

D

C

C

S

S

L

M

Q

Q

R

R

R
|
R

H

H

Q

Q

K

K

V

V

L

V

E

E

A

A

P

P

S

A

P

P

A

G

L

I

N

T

A

P

A

E

A

L

R

R

A

R

K

Y

I

I

G

G

E

E

T

R

V

C

A

A

D

K

A

A

M

C

R

V

K

D

L

I

K

G

Y

Y

R

R

G

G

A

A

G

G

T
|
T

V

F

E
|
E

F

F

L
|
L

Y

F

E

E

D

N

G

G

E

E

F

F

Y

Y

F

F

I

I

E
|
E

M

M

N
|
N

T

T

R
|
R

L

I

Q

Q

V

V

E
|
E

H

H

P

P

V

V

T

T

E

E

A

M

I

I

T

T

G

G

I

V

D

D

L

L

V

I

L

K

E

E

Q

Q

I

L

R

R

V

I

A

A

S

A

G

G

A

Q

K

P

L

L

S

S

L

I

T

K

Q

Q

Q

E

D

E

V

V

T

H

F

V

S

R

G

G

H

H

A

A

I

V

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

N

D

P

P

R

N

T

T

F

F

R

L

P

P

S

S

P

P

G

G

Q

K

I

I

T

T

Y

R

W

F

H

H

P

A

P

P

G

G

L

F

G

G

V

V

R

R

V

W

D

E

S

S

G

H

V

I

Y

Y

Q

A

G

G

Y

Y

R

T

I

V

P

P

Y

Y

D

D

S

S

L

M

I

I

G

G

K

K

L

L

I

I

V

C

H

Y

G

G

K

E

T

N

R

R

N

D

E

V

C

A

L

I

M

A

R

R

L

M

K

K

R

N

A

A

L

L

S

Q

E

E

F

L

V

I

I

I

D

D

G

G

I

I

E

K

T

T

T

N

I

V

P

D

L

L

F

Q

N

I

D

R

L

I

I

M

Q

N

Q

D

P

E

D

N

I

F

A

Q

N

H

G

G

M

G

Y

T

D

N

I

I

H

H

W

Y

L

L

E

E

K

K

Y

K

L

L

active site: K116 (= K116), K159 (= K158), D196 (= D195), H209 (= H208), R235 (= R234), T274 (= T273), E276 (= E275), E288 (= E287), N290 (= N289), R292 (= R291), E296 (= E295), R338 (= R337)
binding 2-amino-n,n-bis(phenylmethyl)-1,3-oxazole-5-carboxamide: I157 (≠ L156), K159 (= K158), M169 (= M168), E201 (= E200), K202 (= K201), Y203 (= Y202), L278 (= L277)

2v59A Crystal structure of biotin carboxylase from e.Coli in complex with potent inhibitor 2 (see paper)
60% identity, 99% coverage: 1:443/447 of query aligns to 1:444/445 of 2v59A

query
sites
2v59A

M

M

F

L

D

D

K

K

V

I

L

V

I

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

I

I

Q

L

R

R

A

A

C

C

K

K

E

E

L

L

G

G

I

I

A

K

T

T

V

V

A

A

V

V

H

H

S

S

T

S

A

A

D

D

A

R

D

D

A

L

M

K

H

H

V

V

R

L

L

L

A

A

D

D

E

E

S

T

V

V

C

C

I

I

G

G

P

P

P

A

S

P

A

S

A

V

E

K

S

S

Y

Y

L

L

N

N

I

I

P

P

R

A

L

I

A

S

A

A

C

A

E

E

I

I

T

T

G

G

A

A

D

V

A

A

V

I

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

S

S

E

E

N

N

A

A

R

N

F

F

A

A

E

E

I

Q

L

V

E

E

E

R

H

S

Q

G

I

F

T

I

F

F

I

I

G

G

P

P

T

K

S

A

E

E

H

T

I

I

R

R

I

L

M

M

G

G

D

D

K
|
K

I

V

E

S

A

A

K

I

E

A

T

A

A

M

K

K

R

K

L

A

G

G

I

V

P

P

V

C

V

V

P

P

G

G

S

S

D

D

G

G

A

P

V

L

N

G

T

D

E

D

A

M

E

D

A

K

M

N

K

R

-

A

V

I

A

A

K

K

S

R

M

I

G

G

F

Y

P

P

V

V

L

I

I

I

K
|
K

A

A

S

S

A

G

G

G

R

R

G

G

M

M

K

R

V

V

A

V

H

R

T

G

A

D

A

A

D

E

L

L

G

A

L

Q

A

S

L

I

S

S

T

M

A

T

R

R

A

A

E

E

A

A

K

K

A

A

F

F

G

S

N

N

D
|
D

A

M

V

V

Y

Y

V

M

E

E

K

K

Y
|
Y

L
|
L

G

E

K

N

P

P

R

R

H
|
H

I

V

E

E

V

I

Q

Q

V

V

F

L

G

A

D

D

G

G

Q

Q

G

G

N

N

A

A

I

I

H

Y

L

L

G

A

E

E

R

R

D

D

C

C

S

S

L

M

Q
|
Q

R

R

R
|
R

H
|
H

Q

Q

K

K

V

V

L

V

E

E

A

A

P

P

S

A

P

P

A

G

L

I

N

T

A

P

A

E

A

L

R

R

A

R

K

Y

I

I

G

G

E

E

T

R

V

C

A

A

D

K

A

A

M

C

R

V

K

D

L

I

K

G

Y

Y

R

R

G

G

A

A

G

G

T
|
T

V

F

E
|
E

F

F

L
|
L

Y

F

E

E

D

N

G

G

E

E

F

F

Y

Y

F

F

I

I

E
|
E

M

M

N
|
N

T

T

R
|
R

L

I

Q

Q

V

V

E
|
E

H

H

P

P

V

V

T

T

E

E

A

M

I

I

T

T

G

G

I

V

D

D

L

L

V

I

L

K

E

E

Q

Q

I

L

R

R

V

I

A

A

S

A

G

G

A

Q

K

P

L

L

S

S

L

I

T

K

Q

Q

Q

E

D

E

V

V

T

H

F

V

S

R

G

G

H

H

A

A

I

V

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

N

D

P

P

R

N

T

T

F

F

R

L

P

P

S

S

P

P

G

G

Q

K

I

I

T

T

Y

R

W

F

H

H

P

A

P

P

G

G

L

F

G

G

V

V

R

R

V

W

D

E

S

S

G

H

V

I

Y

Y

Q

A

G

G

Y

Y

R

T

I

V

P

P

Y

Y

D

D

S

S

L

M

I

I

G

G

K

K

L

L

I

I

V

C

H

Y

G

G

K

E

T

N

R

R

N

D

E

V

C

A

L

I

M

A

R

R

L

M

K

K

R

N

A

A

L

L

S

Q

E

E

F

L

V

I

I

I

D

D

G

G

I

I

E

K

T

T

T

N

I

V

P

D

L

L

F

Q

N

I

D

R

L

I

I

M

Q

N

Q

D

P

E

D

N

I

F

A

Q

N

H

G

G

M

G

Y

T

D

N

I
|
I

H

H

W

Y

L

L

E

E

K

K

Y

K

L

L

active site: K116 (= K116), K159 (= K158), D196 (= D195), H209 (= H208), R235 (= R234), T274 (= T273), E276 (= E275), E288 (= E287), N290 (= N289), R292 (= R291), E296 (= E295), R338 (= R337)
binding 6-(2,6-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine: K159 (= K158), Y203 (= Y202), L204 (= L203), H209 (= H208), Q233 (= Q232), H236 (= H235), L278 (= L277), I437 (= I436)

3jzfB Crystal structure of biotin carboxylase from e. Coli in complex with benzimidazoles series (see paper)
60% identity, 99% coverage: 1:443/447 of query aligns to 3:446/447 of 3jzfB

query
sites
3jzfB

M

M

F

L

D

D

K

K

V

I

L

V

I

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

I

I

Q

L

R

R

A

A

C

C

K

K

E

E

L

L

G

G

I

I

A

K

T

T

V

V

A

A

V

V

H

H

S

S

T

S

A

A

D

D

A

R

D

D

A

L

M

K

H

H

V

V

R

L

L

L

A

A

D

D

E

E

S

T

V

V

C

C

I

I

G

G

P

P

P

A

S

P

A

S

A

V

E

K

S

S

Y

Y

L

L

N

N

I

I

P

P

R

A

L

I

A

S

A

A

C

A

E

E

I

I

T

T

G

G

A

A

D

V

A

A

V

I

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

S

S

E

E

N

N

A

A

R

N

F

F

A

A

E

E

I

Q

L

V

E

E

E

R

H

S

Q

G

I

F

T

I

F

F

I

I

G

G

P

P

T

K

S

A

E

E

H

T

I

I

R

R

I

L

M

M

G

G

D

D

K
|
K

I

V

E

S

A

A

K

I

E

A

T

A

A

M

K

K

R

K

L

A

G

G

I

V

P

P

V

C

V

V

P

P

G

G

S

S

D

D

G

G

A

P

V

L

N

G

T

D

E

D

A

M

E

D

A

K

M

N

K

R

-

A

V

I

A

A

K

K

S

R

M

I

G

G

F

Y

P

P

V

V

L

I

I

I

K
|
K

A
|
A

S

S

A

G

G

G

G
|
G

G

G

G
|
G

R
|
R

G
|
G

M
|
M

K

R

V

V

A

V

H

R

T

G

A

D

A

A

D

E

L

L

G

A

L

Q

A

S

L

I

S

S

T

M

A

T

R

R

A

A

E

E

A

A

K

K

A

A

F

F

G

S

N

N

D
|
D

A

M

V

V

Y
|
Y

V

M

E
|
E

K
|
K

Y
|
Y

L

L

G

E

K

N

P

P

R

R

H
|
H

I

V

E

E

V

I

Q

Q

V

V

F

L

G

A

D

D

G

G

Q

Q

G

G

N

N

A

A

I

I

H

Y

L

L

G

A

E

E

R

R

D

D

C

C

S

S

L

M

Q

Q

R

R

R
|
R

H
|
H

Q

Q

K

K

V

V

L

V

E

E

A

A

P

P

S

A

P

P

A

G

L

I

N

T

A

P

A

E

A

L

R

R

A

R

K

Y

I

I

G

G

E

E

T

R

V

C

A

A

D

K

A

A

M

C

R

V

K

D

L

I

K

G

Y

Y

R

R

G

G

A

A

G

G

T
|
T

V

F

E
|
E

F

F

L
|
L

Y

F

E

E

D

N

G

G

E

E

F

F

Y

Y

F

F

I
|
I

E
|
E

M

M

N
|
N

T

T

R
|
R

L

I

Q

Q

V

V

E
|
E

H

H

P

P

V

V

T

T

E

E

A

M

I

I

T

T

G

G

I

V

D

D

L

L

V

I

L

K

E

E

Q

Q

I

L

R

R

V

I

A

A

S

A

G

G

A

Q

K

P

L

L

S

S

L

I

T

K

Q

Q

Q

E

D

E

V

V

T

H

F

V

S

R

G

G

H

H

A

A

I

V

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

N

D

P

P

R

N

T

T

F

F

R

L

P

P

S

S

P

P

G

G

Q

K

I

I

T

T

Y

R

W

F

H

H

P

A

P

P

G

G

L

F

G

G

V

V

R

R

V

W

D

E

S

S

G

H

V

I

Y

Y

Q

A

G

G

Y

Y

R

T

I

V

P

P

Y

Y

D

D

S

S

L

M

I

I

G

G

K

K

L

L

I

I

V

C

H

Y

G

G

K

E

T

N

R

R

N

D

E

V

C

A

L

I

M

A

R

R

L

M

K

K

R

N

A

A

L

L

S

Q

E

E

F

L

V

I

I

I

D

D

G

G

I

I

E

K

T

T

T

N

I

V

P

D

L

L

F

Q

N

I

D

R

L

I

I

M

Q

N

Q

D

P

E

D

N

I

F

A

Q

N

H

G

G

M

G

Y

T

D

N

I

I

H

H

W

Y

L

L

E

E

K

K

Y

K

L

L

active site: K118 (= K116), K161 (= K158), D198 (= D195), H211 (= H208), R237 (= R234), T276 (= T273), E278 (= E275), E290 (= E287), N292 (= N289), R294 (= R291), E298 (= E295), R340 (= R337)
binding 2-[(2-chlorobenzyl)amino]-1-(cyclohexylmethyl)-1H-benzimidazole-5-carboxamide: K118 (= K116), K161 (= K158), A162 (= A159), G166 (= G163), G168 (= G165), R169 (= R166), G170 (= G167), M171 (= M168), Y201 (= Y198), E203 (= E200), K204 (= K201), Y205 (= Y202), H211 (= H208), H238 (= H235), L280 (= L277), I289 (= I286), E290 (= E287)

8uz2C E. Coli acetyl-coa carboxylase, narrow helical local reconstruction, 3.18 angstrom
60% identity, 99% coverage: 1:443/447 of query aligns to 1:444/446 of 8uz2C

query
sites
8uz2C

M

M

F

L

D

D

K

K

V

I

L

V

I

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

I

I

Q

L

R

R

A

A

C

C

K

K

E

E

L

L

G

G

I

I

A

K

T

T

V

V

A

A

V

V

H

H

S

S

T

S

A

A

D

D

A

R

D

D

A

L

M

K

H

H

V

V

R

L

L

L

A

A

D

D

E

E

S

T

V

V

C

C

I

I

G

G

P

P

P

A

S

P

A

S

A

V

E

K

S

S

Y

Y

L

L

N

N

I

I

P

P

R

A

L

I

A

S

A

A

C

A

E

E

I

I

T

T

G

G

A

A

D

V

A

A

V

I

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

S

S

E

E

N

N

A

A

R

N

F

F

A

A

E

E

I

Q

L

V

E

E

E

R

H

S

Q

G

I

F

T

I

F

F

I

I

G

G

P

P

T

K

S

A

E

E

H

T

I

I

R

R

I

L

M

M

G

G

D

D

K
|
K

I

V

E

S

A

A

K

I

E

A

T

A

A

M

K

K

R

K

L

A

G

G

I

V

P

P

V

C

V

V

P

P

G

G

S

S

D

D

G

G

A

P

V

L

N

G

T

D

E

D

A

M

E

D

A

K

M

N

K

R

-

A

V

I

A

A

K

K

S

R

M

I

G

G

F

Y

P

P

V

V

L

I

I

I

K
|
K

A

A

S

S

A

G

G

G

G
|
G

R

R

G

G

M
|
M

K

R

V

V

A

V

H

R

T

G

A

D

A

A

D

E

L

L

G

A

L

Q

A

S

L

I

S

S

T

M

A

T

R

R

A

A

E

E

A

A

K

K

A

A

F

F

G

S

N

N

D

D

A

M

V

V

Y

Y

V

M

E

E

K

K

Y

Y

L

L

G

E

K

N

P

P

R

R

H
|
H

I

V

E

E

V

I

Q

Q

V

V

F

L

G

A

D

D

G

G

Q

Q

G

G

N

N

A

A

I

I

H

Y

L

L

G

A

E

E

R

R

D

D

C

C

S

S

L

M

Q
|
Q

R

R

H
|
H

Q

Q

K

K

V

V

L

V

E

E

A

A

P

P

S

A

P

P

A

G

L

I

N

T

A

P

A

E

A

L

R

R

A

R

K

Y

I

I

G

G

E

E

T

R

V

C

A

A

D

K

A

A

M

C

R

V

K

D

L

I

K

G

Y

Y

R

R

G

G

A

A

G

G

T

T

V

F

E
|
E

F

F

L
|
L

Y

F

E

E

D

N

G

G

E

E

F

F

Y

Y

F

F

I

I

E
|
E

M

M

N

N

T

T

R

R

L

I

Q

Q

V

V

E

E

H

H

P

P

V

V

T

T

E

E

A

M

I

I

T

T

G

G

I

V

D

D

L

L

V

I

L

K

E

E

Q

Q

I

L

R

R

V

I

A

A

S

A

G

G

A

Q

K

P

L

L

S

S

L

I

T

K

Q

Q

Q

E

D

E

V

V

T

H

F

V

S

R

G

G

H

H

A

A

I

V

E

E

C

C

R

R

I

I

N

N

A

A

E

E

N

D

P

P

R

N

T

T

F

F

R

L

P

P

S

S

P

P

G

G

Q

K

I

I

T

T

Y
x
R

W

F

H

H

P

A

P

P

G

G

L

F

G

G

V

V

R

R

V

W

D

E

S

S

G

H

V

I

Y

Y

Q

A

G

G

Y

Y

R

T

I

V

P

P

Y

Y

D

D

S

S

L

M

I

I

G

G

K

K

L

L

I

I

V

C

H

Y

G

G

K

E

T

N

R

R

N

D

E

V

C

A

L

I

M

A

R

R

L

M

K

K

R

N

A

A

L

L

S

Q

E

E

F

L

V
x
I

I

I

D

D

G

G

I

I

E

K

T

T

T

N

I

V

P

D

L

L

F

Q

N

I

D

R

L

I

I

M

Q

N

Q

D

P

E

D

N

I

F

A

Q

N

H

G

G

M

G

Y

T

D

N

I
|
I

H

H

W

Y

L

L

E

E

K

K

Y

K

L

L

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 (= E287), I437 (= I436)
binding magnesium ion: E276 (= E275), E288 (= E287)
binding : R356 (≠ Y355), 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)
60% identity, 99% coverage: 1:443/447 of query aligns to 1:444/446 of 6oi9A

query
sites
6oi9A

M

M

F

L

D

D

K

K

V

I

L

V

I

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

I

I

Q

L

R

R

A

A

C

C

K

K

E

E

L

L

G

G

I

I

A

K

T

T

V

V

A

A

V

V

H

H

S

S

T

S

A

A

D

D

A

R

D

D

A

L

M

K

H

H

V

V

R

L

L

L

A

A

D

D

E

E

S

T

V

V

C

C

I

I

G

G

P

P

P

A

S

P

A

S

A

V

E

K

S

S

Y

Y

L

L

N

N

I

I

P

P

R

A

L

I

A

S

A

A

C

A

E

E

I

I

T

T

G

G

A

A

D

V

A

A

V

I

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

S

S

E

E

N

N

A

A

R

N

F

F

A

A

E

E

I

Q

L

V

E

E

E

R

H

S

Q

G

I

F

T

I

F

F

I

I

G

G

P

P

T

K

S

A

E

E

H

T

I

I

R

R

I

L

M

M

G

G

D

D

K

K

I

V

E

S

A

A

K

I

E

A

T

A

A

M

K

K

R

K

L

A

G

G

I

V

P

P

V

C

V

V

P

P

G

G

S

S

D

D

G

G

A

P

V

L

N

G

T

D

E

D

A

M

E

D

A

K

M

N

K

R

-

A

V

I

A

A

K

K

S

R

M

I

G

G

F

Y

P

P

V

V

L

I

I

I

K
|
K

A

A

S

S

A

G

G

G

R

R

G

G

M
|
M

K

R

V

V

A

V

H

R

T

G

A

D

A

A

D

E

L

L

G

A

L

Q

A

S

L

I

S

S

T

M

A

T

R

R

A

A

E

E

A

A

K

K

A

A

F

F

G

S

N

N

D

D

A

M

V

V

Y

Y

V

M

E
|
E

K

K

Y
|
Y

L
|
L

G

E

K

N

P

P

R

R

H
|
H

I

V

E

E

V

I

Q

Q

V

V

F

L

G

A

D

D

G

G

Q

Q

G

G

N

N

A

A

I

I

H

Y

L

L

G

A

E

E

R

R

D

D

C

C

S

S

L

M

Q
|
Q

R

R

H
|
H

Q

Q

K

K

V

V

L

V

E

E

A

A

P

P

S

A

P

P

A

G

L

I

N

T

A

P

A

E

A

L

R

R

A

R

K

Y

I

I

G

G

E

E

T

R

V

C

A

A

D

K

A

A

M

C

R

V

K

D

L

I

K

G

Y

Y

R

R

G

G

A

A

G

G

T

T

V

F

E
|
E

F

F

L
|
L

Y

F

E

E

D

N

G

G

E

E

F

F

Y

Y

F

F

I

I

E
|
E

M

M

N
|
N

T

T

R

R

L

I

Q

Q

V

V

E
|
E

H

H

P

P

V

V

T

T

E

E

A

M

I

I

T

T

G

G

I

V

D

D

L

L

V

I

L

K

E

E

Q

Q

I

L

R

R

V

I

A

A

S

A

G

G

A

Q

K

P

L

L

S

S

L

I

T

K

Q

Q

Q

E

D

E

V

V

T

H

F

V

S

R

G

G

H

H

A

A

I

V

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

N

D

P

P

R

N

T

T

F

F

R

L

P

P

S

S

P

P

G

G

Q

K

I

I

T

T

Y

R

W

F

H

H

P

A

P

P

G

G

L

F

G

G

V

V

R

R

V

W

D

E

S

S

G

H

V

I

Y

Y

Q

A

G

G

Y

Y

R

T

I

V

P

P

Y

Y

D

D

S

S

L

M

I

I

G

G

K

K

L

L

I

I

V

C

H

Y

G

G

K

E

T

N

R

R

N

D

E

V

C

A

L

I

M

A

R

R

L

M

K

K

R

N

A

A

L

L

S

Q

E

E

F

L

V

I

I

I

D

D

G

G

I

I

E

K

T

T

T

N

I

V

P

D

L

L

F

Q

N

I

D

R

L

I

I

M

Q

N

Q

D

P

E

D

N

I

F

A

Q

N

H

G

G

M

G

Y

T

D

N

I
|
I

H

H

W

Y

L

L

E

E

K

K

Y

K

L

L

active site: E276 (= E275), E288 (= E287), N290 (= N289), E296 (= E295), R338 (= R337)
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 (= Y202), L204 (= L203), H209 (= H208), Q233 (= Q232), H236 (= H235), E276 (= E275), L278 (= L277), E288 (= E287), I437 (= I436)

2w71A Crystal structure of biotin carboxylase from e. Coli in complex with the imidazole-pyrimidine inhibitor (see paper)
60% identity, 99% coverage: 1:443/447 of query aligns to 1:444/446 of 2w71A

query
sites
2w71A

M

M

F

L

D

D

K

K

V

I

L

V

I

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

I

I

Q

L

R

R

A

A

C

C

K

K

E

E

L

L

G

G

I

I

A

K

T

T

V

V

A

A

V

V

H

H

S

S

T

S

A

A

D

D

A

R

D

D

A

L

M

K

H

H

V

V

R

L

L

L

A

A

D

D

E

E

S

T

V

V

C

C

I

I

G

G

P

P

P

A

S

P

A

S

A

V

E

K

S

S

Y

Y

L

L

N

N

I

I

P

P

R

A

L

I

A

S

A

A

C

A

E

E

I

I

T

T

G

G

A

A

D

V

A

A

V

I

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

S

S

E

E

N

N

A

A

R

N

F

F

A

A

E

E

I

Q

L

V

E

E

E

R

H

S

Q

G

I

F

T

I

F

F

I

I

G

G

P

P

T

K

S

A

E

E

H

T

I

I

R

R

I

L

M

M

G

G

D

D

K
|
K

I

V

E

S

A

A

K

I

E

A

T

A

A

M

K

K

R

K

L

A

G

G

I

V

P

P

V

C

V

V

P

P

G

G

S

S

D

D

G

G

A

P

V

L

N

G

T

D

E

D

A

M

E

D

A

K

M

N

K

R

-

A

V

I

A

A

K

K

S

R

M

I

G

G

F

Y

P

P

V

V

L

I

I

I

K
|
K

A

A

S

S

A

G

G

G

R

R

G

G

M

M

K

R

V

V

A

V

H

R

T

G

A

D

A

A

D

E

L

L

G

A

L

Q

A

S

L

I

S

S

T

M

A

T

R

R

A

A

E

E

A

A

K

K

A

A

F

F

G

S

N

N

D
|
D

A

M

V

V

Y

Y

V

M

E

E

K

K

Y
|
Y

L
|
L

G

E

K

N

P

P

R

R

H
|
H

I

V

E

E

V

I

Q

Q

V

V

F

L

G

A

D

D

G

G

Q

Q

G

G

N

N

A

A

I

I

H

Y

L

L

G

A

E

E

R

R

D

D

C

C

S

S

L

M

Q
|
Q

R

R

R
|
R

H
|
H

Q

Q

K

K

V

V

L

V

E

E

A

A

P

P

S

A

P

P

A

G

L

I

N

T

A

P

A

E

A

L

R

R

A

R

K

Y

I

I

G

G

E

E

T

R

V

C

A

A

D

K

A

A

M

C

R

V

K

D

L

I

K

G

Y

Y

R

R

G

G

A

A

G

G

T
|
T

V

F

E
|
E

F

F

L
|
L

Y

F

E

E

D

N

G

G

E

E

F

F

Y

Y

F

F

I

I

E
|
E

M

M

N
|
N

T

T

R
|
R

L

I

Q

Q

V

V

E
|
E

H

H

P

P

V

V

T

T

E

E

A

M

I

I

T

T

G

G

I

V

D

D

L

L

V

I

L

K

E

E

Q

Q

I

L

R

R

V

I

A

A

S

A

G

G

A

Q

K

P

L

L

S

S

L

I

T

K

Q

Q

Q

E

D

E

V

V

T

H

F

V

S

R

G

G

H

H

A

A

I

V

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

N

D

P

P

R

N

T

T

F

F

R

L

P

P

S

S

P

P

G

G

Q

K

I

I

T

T

Y

R

W

F

H

H

P

A

P

P

G

G

L

F

G

G

V

V

R

R

V

W

D

E

S

S

G

H

V

I

Y

Y

Q

A

G

G

Y

Y

R

T

I

V

P

P

Y

Y

D

D

S

S

L

M

I

I

G

G

K

K

L

L

I

I

V

C

H

Y

G

G

K

E

T

N

R

R

N

D

E

V

C

A

L

I

M

A

R

R

L

M

K

K

R

N

A

A

L

L

S

Q

E

E

F

L

V

I

I

I

D

D

G

G

I

I

E

K

T

T

T

N

I

V

P

D

L

L

F

Q

N

I

D

R

L

I

I

M

Q

N

Q

D

P

E

D

N

I

F

A

Q

N

H

G

G

M

G

Y

T

D

N

I
|
I

H

H

W

Y

L

L

E

E

K

K

Y

K

L

L

active site: K116 (= K116), K159 (= K158), D196 (= D195), H209 (= H208), R235 (= R234), T274 (= T273), E276 (= E275), E288 (= E287), N290 (= N289), R292 (= R291), E296 (= E295), R338 (= R337)
binding 4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyrimidin-2-amine: K159 (= K158), Y203 (= Y202), L204 (= L203), H209 (= H208), Q233 (= Q232), H236 (= H235), L278 (= L277), I437 (= I436)

2w70A Crystal structure of biotin carboxylase from e. Coli in complex with the amino-thiazole-pyrimidine fragment (see paper)
60% identity, 99% coverage: 1:443/447 of query aligns to 1:444/446 of 2w70A

query
sites
2w70A

M

M

F

L

D

D

K

K

V

I

L

V

I

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

I

I

Q

L

R

R

A

A

C

C

K

K

E

E

L

L

G

G

I

I

A

K

T

T

V

V

A

A

V

V

H

H

S

S

T

S

A

A

D

D

A

R

D

D

A

L

M

K

H

H

V

V

R

L

L

L

A

A

D

D

E

E

S

T

V

V

C

C

I

I

G

G

P

P

P

A

S

P

A

S

A

V

E

K

S

S

Y

Y

L

L

N

N

I

I

P

P

R

A

L

I

A

S

A

A

C

A

E

E

I

I

T

T

G

G

A

A

D

V

A

A

V

I

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

S

S

E

E

N

N

A

A

R

N

F

F

A

A

E

E

I

Q

L

V

E

E

E

R

H

S

Q

G

I

F

T

I

F

F

I

I

G

G

P

P

T

K

S

A

E

E

H

T

I

I

R

R

I

L

M

M

G

G

D

D

K
|
K

I

V

E

S

A

A

K

I

E

A

T

A

A

M

K

K

R

K

L

A

G

G

I

V

P

P

V

C

V

V

P

P

G

G

S

S

D

D

G

G

A

P

V

L

N

G

T

D

E

D

A

M

E

D

A

K

M

N

K

R

-

A

V

I

A

A

K

K

S

R

M

I

G

G

F

Y

P

P

V

V

L
x
I

I

I

K
|
K

A

A

S

S

A

G

G

G

G
|
G

R

R

G

G

M
|
M

K

R

V

V

A

V

H

R

T

G

A

D

A

A

D

E

L

L

G

A

L

Q

A

S

L

I

S

S

T

M

A

T

R

R

A

A

E

E

A

A

K

K

A

A

F

F

G

S

N

N

D
|
D

A

M

V

V

Y

Y

V

M

E
|
E

K

K

Y
|
Y

L
|
L

G

E

K

N

P

P

R

R

H
|
H

I

V

E

E

V

I

Q

Q

V

V

F

L

G

A

D

D

G

G

Q

Q

G

G

N

N

A

A

I

I

H

Y

L

L

G

A

E

E

R

R

D

D

C

C

S

S

L

M

Q

Q

R

R

R
|
R

H

H

Q

Q

K

K

V

V

L

V

E

E

A

A

P

P

S

A

P

P

A

G

L

I

N

T

A

P

A

E

A

L

R

R

A

R

K

Y

I

I

G

G

E

E

T

R

V

C

A

A

D

K

A

A

M

C

R

V

K

D

L

I

K

G

Y

Y

R

R

G

G

A

A

G

G

T
|
T

V

F

E
|
E

F

F

L
|
L

Y

F

E

E

D

N

G

G

E

E

F

F

Y

Y

F

F

I

I

E
|
E

M

M

N
|
N

T

T

R
|
R

L

I

Q

Q

V

V

E
|
E

H

H

P

P

V

V

T

T

E

E

A

M

I

I

T

T

G

G

I

V

D

D

L

L

V

I

L

K

E

E

Q

Q

I

L

R

R

V

I

A

A

S

A

G

G

A

Q

K

P

L

L

S

S

L

I

T

K

Q

Q

Q

E

D

E

V

V

T

H

F

V

S

R

G

G

H

H

A

A

I

V

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

N

D

P

P

R

N

T

T

F

F

R

L

P

P

S

S

P

P

G

G

Q

K

I

I

T

T

Y

R

W

F

H

H

P

A

P

P

G

G

L

F

G

G

V

V

R

R

V

W

D

E

S

S

G

H

V

I

Y

Y

Q

A

G

G

Y

Y

R

T

I

V

P

P

Y

Y

D

D

S

S

L

M

I

I

G

G

K

K

L

L

I

I

V

C

H

Y

G

G

K

E

T

N

R

R

N

D

E

V

C

A

L

I

M

A

R

R

L

M

K

K

R

N

A

A

L

L

S

Q

E

E

F

L

V

I

I

I

D

D

G

G

I

I

E

K

T

T

T

N

I

V

P

D

L

L

F

Q

N

I

D

R

L

I

I

M

Q

N

Q

D

P

E

D

N

I

F

A

Q

N

H

G

G

M

G

Y

T

D

N

I

I

H

H

W

Y

L

L

E

E

K

K

Y

K

L

L

active site: K116 (= K116), K159 (= K158), D196 (= D195), H209 (= H208), R235 (= R234), T274 (= T273), E276 (= E275), E288 (= E287), N290 (= N289), R292 (= R291), E296 (= E295), R338 (= R337)
binding 4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine: I157 (≠ L156), K159 (= K158), G166 (= G165), M169 (= M168), E201 (= E200), Y203 (= Y202), L204 (= L203), 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)
60% identity, 99% coverage: 1:443/447 of query aligns to 1:444/446 of 2w6zA

query
sites
2w6zA

M

M

F

L

D

D

K

K

V

I

L

V

I

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

I

I

Q

L

R

R

A

A

C

C

K

K

E

E

L

L

G

G

I

I

A

K

T

T

V

V

A

A

V

V

H

H

S

S

T

S

A

A

D

D

A

R

D

D

A

L

M

K

H

H

V

V

R

L

L

L

A

A

D

D

E

E

S

T

V

V

C

C

I

I

G

G

P

P

P

A

S

P

A

S

A

V

E

K

S

S

Y

Y

L

L

N

N

I

I

P

P

R

A

L

I

A

S

A

A

C

A

E

E

I

I

T

T

G

G

A

A

D

V

A

A

V

I

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

S

S

E

E

N

N

A

A

R

N

F

F

A

A

E

E

I

Q

L

V

E

E

E

R

H

S

Q

G

I

F

T

I

F

F

I

I

G

G

P

P

T

K

S

A

E

E

H

T

I

I

R

R

I

L

M

M

G

G

D

D

K
|
K

I

V

E

S

A

A

K

I

E

A

T

A

A

M

K

K

R

K

L

A

G

G

I

V

P

P

V

C

V

V

P

P

G

G

S

S

D

D

G

G

A

P

V

L

N

G

T

D

E

D

A

M

E

D

A

K

M

N

K

R

-

A

V

I

A

A

K

K

S

R

M

I

G

G

F

Y

P

P

V

V

L

I

I

I

K
|
K

A

A

S

S

A

G

G

G

R

R

G

G

M

M

K

R

V

V

A

V

H

R

T

G

A

D

A

A

D

E

L

L

G

A

L

Q

A

S

L

I

S

S

T

M

A

T

R

R

A

A

E

E

A

A

K

K

A

A

F

F

G

S

N

N

D
|
D

A

M

V

V

Y

Y

V

M

E

E

K

K

Y
|
Y

L
|
L

G

E

K

N

P

P

R

R

H
|
H

I

V

E

E

V

I

Q

Q

V

V

F

L

G

A

D

D

G

G

Q

Q

G

G

N

N

A

A

I

I

H

Y

L

L

G

A

E

E

R

R

D

D

C

C

S

S

L

M

Q

Q

R

R

R
|
R

H

H

Q

Q

K

K

V

V

L

V

E

E

A

A

P

P

S

A

P

P

A

G

L

I

N

T

A

P

A

E

A

L

R

R

A

R

K

Y

I

I

G

G

E

E

T

R

V

C

A

A

D

K

A

A

M

C

R

V

K

D

L

I

K

G

Y

Y

R

R

G

G

A

A

G

G

T
|
T

V

F

E
|
E

F

F

L
|
L

Y

F

E

E

D

N

G

G

E

E

F

F

Y

Y

F

F

I

I

E
|
E

M

M

N
|
N

T

T

R
|
R

L

I

Q

Q

V

V

E
|
E

H

H

P

P

V

V

T

T

E

E

A

M

I

I

T

T

G

G

I

V

D

D

L

L

V

I

L

K

E

E

Q

Q

I

L

R

R

V

I

A

A

S

A

G

G

A

Q

K

P

L

L

S

S

L

I

T

K

Q

Q

Q

E

D

E

V

V

T

H

F

V

S

R

G

G

H

H

A

A

I

V

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

N

D

P

P

R

N

T

T

F

F

R

L

P

P

S

S

P

P

G

G

Q

K

I

I

T

T

Y

R

W

F

H

H

P

A

P

P

G

G

L

F

G

G

V

V

R

R

V

W

D

E

S

S

G

H

V

I

Y

Y

Q

A

G

G

Y

Y

R

T

I

V

P

P

Y

Y

D

D

S

S

L

M

I

I

G

G

K

K

L

L

I

I

V

C

H

Y

G

G

K

E

T

N

R

R

N

D

E

V

C

A

L

I

M

A

R

R

L

M

K

K

R

N

A

A

L

L

S

Q

E

E

F

L

V

I

I

I

D

D

G

G

I

I

E

K

T

T

T

N

I

V

P

D

L

L

F

Q

N

I

D

R

L

I

I

M

Q

N

Q

D

P

E

D

N

I

F

A

Q

N

H

G

G

M

G

Y

T

D

N

I

I

H

H

W

Y

L

L

E

E

K

K

Y

K

L

L

active site: K116 (= K116), K159 (= K158), D196 (= D195), H209 (= H208), R235 (= R234), T274 (= T273), E276 (= E275), E288 (= E287), N290 (= N289), R292 (= R291), E296 (= E295), R338 (= R337)
binding 3-(3-methylbut-2-en-1-yl)-3H-purin-6-amine: K159 (= K158), Y203 (= Y202), L204 (= L203), L278 (= L277)

2w6qA Crystal structure of biotin carboxylase from e. Coli in complex with the triazine-2,4-diamine fragment (see paper)
60% identity, 99% coverage: 1:443/447 of query aligns to 1:444/446 of 2w6qA

query
sites
2w6qA

M

M

F

L

D

D

K

K

V

I

L

V

I

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

I

I

Q

L

R

R

A

A

C

C

K

K

E

E

L

L

G

G

I

I

A

K

T

T

V

V

A

A

V

V

H

H

S

S

T

S

A

A

D

D

A

R

D

D

A

L

M

K

H

H

V

V

R

L

L

L

A

A

D

D

E

E

S

T

V

V

C

C

I

I

G

G

P

P

P

A

S

P

A

S

A

V

E

K

S

S

Y

Y

L

L

N

N

I

I

P

P

R

A

L

I

A

S

A

A

C

A

E

E

I

I

T

T

G

G

A

A

D

V

A

A

V

I

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

S

S

E

E

N

N

A

A

R

N

F

F

A

A

E

E

I

Q

L

V

E

E

E

R

H

S

Q

G

I

F

T

I

F

F

I

I

G

G

P

P

T

K

S

A

E

E

H

T

I

I

R

R

I

L

M

M

G

G

D

D

K
|
K

I

V

E

S

A

A

K

I

E

A

T

A

A

M

K

K

R

K

L

A

G

G

I

V

P

P

V

C

V

V

P

P

G

G

S

S

D

D

G

G

A

P

V

L

N

G

T

D

E

D

A

M

E

D

A

K

M

N

K

R

-

A

V

I

A

A

K

K

S

R

M

I

G

G

F

Y

P

P

V

V

L
x
I

I

I

K
|
K

A

A

S

S

A

G

G

G

R

R

G

G

M

M

K

R

V

V

A

V

H

R

T

G

A

D

A

A

D

E

L

L

G

A

L

Q

A

S

L

I

S

S

T

M

A

T

R

R

A

A

E

E

A

A

K

K

A

A

F

F

G

S

N

N

D
|
D

A

M

V

V

Y

Y

V

M

E
|
E

K
|
K

Y
|
Y

L
|
L

G

E

K

N

P

P

R

R

H
|
H

I

V

E

E

V

I

Q

Q

V

V

F

L

G

A

D

D

G

G

Q

Q

G

G

N

N

A

A

I

I

H

Y

L

L

G

A

E

E

R

R

D

D

C

C

S

S

L

M

Q

Q

R

R

R
|
R

H
|
H

Q

Q

K

K

V

V

L

V

E

E

A

A

P

P

S

A

P

P

A

G

L

I

N

T

A

P

A

E

A

L

R

R

A

R

K

Y

I

I

G

G

E

E

T

R

V

C

A

A

D

K

A

A

M

C

R

V

K

D

L

I

K

G

Y

Y

R

R

G

G

A

A

G

G

T
|
T

V

F

E
|
E

F

F

L
|
L

Y

F

E

E

D

N

G

G

E

E

F

F

Y

Y

F

F

I

I

E
|
E

M

M

N
|
N

T

T

R
|
R

L

I

Q

Q

V

V

E
|
E

H

H

P

P

V

V

T

T

E

E

A

M

I

I

T

T

G

G

I

V

D

D

L

L

V

I

L

K

E

E

Q

Q

I

L

R

R

V

I

A

A

S

A

G

G

A

Q

K

P

L

L

S

S

L

I

T

K

Q

Q

Q

E

D

E

V

V

T

H

F

V

S

R

G

G

H

H

A

A

I

V

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

N

D

P

P

R

N

T

T

F

F

R

L

P

P

S

S

P

P

G

G

Q

K

I

I

T

T

Y

R

W

F

H

H

P

A

P

P

G

G

L

F

G

G

V

V

R

R

V

W

D

E

S

S

G

H

V

I

Y

Y

Q

A

G

G

Y

Y

R

T

I

V

P

P

Y

Y

D

D

S

S

L

M

I

I

G

G

K

K

L

L

I

I

V

C

H

Y

G

G

K

E

T

N

R

R

N

D

E

V

C

A

L

I

M

A

R

R

L

M

K

K

R

N

A

A

L

L

S

Q

E

E

F

L

V

I

I

I

D

D

G

G

I

I

E

K

T

T

T

N

I

V

P

D

L

L

F

Q

N

I

D

R

L

I

I

M

Q

N

Q

D

P

E

D

N

I

F

A

Q

N

H

G

G

M

G

Y

T

D

N

I

I

H

H

W

Y

L

L

E

E

K

K

Y

K

L

L

active site: K116 (= K116), K159 (= K158), D196 (= D195), H209 (= H208), R235 (= R234), T274 (= T273), E276 (= E275), E288 (= E287), N290 (= N289), R292 (= R291), E296 (= E295), R338 (= R337)
binding 6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine: I157 (≠ L156), K159 (= K158), E201 (= E200), K202 (= K201), Y203 (= Y202), L204 (= L203), H236 (= H235), L278 (= L277)

Query Sequence

>WP_068460071.1 NCBI__GCF_001541235.1:WP_068460071.1
MFDKVLIANRGEIALRIQRACKELGIATVAVHSTADADAMHVRLADESVCIGPPSAAESY
LNIPRLLAACEITGADAVHPGYGFLSENARFAEILEEHQITFIGPTSEHIRIMGDKIEAK
ETAKRLGIPVVPGSDGAVNTEAEAMKVAKSMGFPVLIKASAGGGGRGMKVAHTAADLGLA
LSTARAEAKAAFGNDAVYVEKYLGKPRHIEVQVFGDGQGNAIHLGERDCSLQRRHQKVLE
EAPSPALNAAARAKIGETVADAMRKLKYRGAGTVEFLYEDGEFYFIEMNTRLQVEHPVTE
AITGIDLVLEQIRVASGAKLSLTQQDVTFSGHAIECRINAENPRTFRPSPGQITYWHPPG
GLGVRVDSGVYQGYRIPPYYDSLIGKLIVHGKTRNECLMRLKRALSEFVIDGIETTIPLF
NDLIQQPDIANGMYDIHWLEKYLAQTP

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