SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing 5210939 Shew_3365 acetyl-CoA carboxylase, biotin carboxylase (RefSeq) to proteins with known functional sites using BLASTp with E ≤ 0.001.

Or try Sites on a Tree, PaperBLAST, Conserved Domains, or compare to all protein structures

Found 20 (the maximum) hits to proteins with known functional sites (download)

2vr1A Crystal structure of biotin carboxylase from e. Coli in complex with atp analog, adpcf2p. (see paper)
63% identity, 98% coverage: 4:446/450 of query aligns to 2:442/444 of 2vr1A

query
sites
2vr1A

F

L

D

D

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K

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V

I

A

A

N

N

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R

G

G

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E

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K

T

T

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active site: K116 (= K118), K159 (= K161), D194 (≠ G198), H207 (= H211), R233 (≠ A237), T272 (= T276), E274 (= E278), E286 (= E290), N288 (= N292), R290 (= R294), E294 (= E298), R336 (= R340)
binding phosphodifluoromethylphosphonic acid-adenylate ester: K116 (= K118), I157 (= I159), K159 (= K161), G164 (= G168), R165 (≠ K169), M167 (= M171), E199 (= E203), K200 (= K204), Y201 (= Y205), L202 (= L206), Q231 (= Q235), H234 (≠ Q238), E274 (= E278), L276 (= L280), E286 (= E290), N288 (= N292), I435 (= I439)

4mv4A Crystal structure of biotin carboxylase from haemophilus influenzae in complex with amppcp and mg2 (see paper)
62% identity, 98% coverage: 4:446/450 of query aligns to 2:441/442 of 4mv4A

query
sites
4mv4A

F

L

D

E

K

K

V

V

L

V

V

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

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R

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I

I

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A

A

C

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F

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E

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G

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A

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active site: K116 (= K118), K159 (= K161), D193 (≠ G198), H206 (= H211), R232 (≠ A237), T271 (= T276), E273 (= E278), E285 (= E290), N287 (= N292), R289 (= R294), E293 (= E298), R335 (= R340)
binding phosphomethylphosphonic acid adenylate ester: I157 (= I159), K159 (= K161), G164 (= G166), M166 (= M171), E198 (= E203), K199 (= K204), Y200 (= Y205), L201 (= L206), H233 (≠ Q238), L275 (= L280), E285 (= E290)
binding magnesium ion: E273 (= E278), E285 (= E290), N287 (= N292)

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)
62% identity, 98% coverage: 4:446/450 of query aligns to 2:439/440 of 6oi8A

query
sites
6oi8A

F

L

D

E

K

K

V

V

L

V

V

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A

A

N

N

R

R

G

G

E

E

I

I

A

A

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L

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I

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A

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A

Q

A

G

G

E

L

P

P

L

I

A

S

L

F

Q

K

E

Q

S

E

L

D

I

I

Q

K

P

V

K

K

G

G

H

H

A

A

I

M

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

D

D

P

P

A

K

S

T

F

F

A

L

P

P

S

S

P

P

G

G

R

K

I

V

D

N

R

H

L

L

V

H

V

S

P

P

G

G

G

G

L

L

G

G

V

V

R

R

W

W

E

D

S

S

H

H

L

V

S

Y

P

G

G

G

A

Y

H

T

V

V

P

P

P

P

Q

H

Y

Y

D

D

A

S

M

M

I

I

A

A

K

K

L

L

I

I

A

T

W

Y

G

G

D

D

D

T

R

R

A

E

Q

V

A

A

I

I

A

R

R

R

M

M

R

Q

T

N

A

A

L

L

D

S

E

E

L

T

T

I

I

I

T

D

G

G

I

I

K

K

T

T

N

N

V

I

P

P

L

L

L

H

R

E

A

L

L

I

L

L

A

E

D

D

P

E

Q

N

V

F

Q

Q

Q

K

G

G

E

G

T

T

S

N

I
|
I

H
|
H

Y

Y

L

L

E

E

E

K

T

K

F

L

active site: K116 (= K118), K159 (= K161), D191 (≠ G198), H204 (= H211), R230 (≠ A237), T269 (= T276), E271 (= E278), E283 (= E290), N285 (= N292), R287 (= R294), E291 (= E298), R333 (= R340)
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 (= I159), K159 (= K161), M164 (= M171), E196 (= E203), K197 (= K204), Y198 (= Y205), L199 (= L206), H204 (= H211), Q228 (= Q235), H231 (≠ Q238), E271 (= E278), L273 (= L280), E283 (= E290), I432 (= I439), H433 (= H440)

4mv3A Crystal structure of biotin carboxylase from haemophilus influenzae in complex with amppcp and bicarbonate (see paper)
62% identity, 98% coverage: 4:446/450 of query aligns to 2:438/439 of 4mv3A

query
sites
4mv3A

F

L

D

E

K

K

V

V

L

V

V

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

I

I

I

L

R

R

A

A

C

C

R

K

Q

E

L

L

G

G

I

I

K

K

T

T

V

V

A

A

L

V

Y

H

S

S

S

T

A

A

D

D

K

R

D

D

S

L

G

K

H

H

L

V

R

L

L

L

A

A

D

D

Q

E

Q

T

I

I

C

C

I

I

G

G

P

P

A

A

P

P

A

S

K

A

E

K

S

S

Y

Y

L

L

N

N

I

I

A

P

A

A

I

I

L

I

G

A

A

A

A

A

D

E

L

V

A

T

R

G

V

A

D

D

A

A

I

I

H

H

P

P

G

G

Y
|
Y

G

G

F

F

L

L

A

S

E

E

N

N

A

A

D

D

F

F

A

A

Q

E

Q

Q

V

V

T

E

D

R

S

S

G

G

F

F

H

T

F

F

I

I

G

G

P

P

K

T

A

A

D

D

T

V

I

I

R

R

L

L

M

M

G

G

D

D

K
|
K

V

V

S

S

A

A

I

I

A

K

A

A

M

M

K

K

A

K

A

A

G

G

V

V

P

P

T

C

V

V

P

P

G

G

S

S

D

D

G

G

L

P

L

V

G

S

D

N

N

D

E

I

A

A

Q

K

S

N

L

K

E

E

I

I

A

A

A

K

Q

R

I

I

G

G

Y

Y

P

P

L

I

I
|
I

I

I

K
|
K

A

A

T

S

A

-

G

-

G

-

G

-

G

-

K

-

G

G

M
|
M

R

R

V

V

V

V

E

R

D

S

E

E

A

D

Q

A

L

L

L

E

G

E

A

S

I

I

A

A

L

M

T

T

R

K

Q

A

E

E

A

A

E

K

A

A

A

A

F

F

G

N

N

N

G
x
D

G

M

V

V

Y

Y

L

M

E
|
E

K
|
K

Y
|
Y

L
|
L

T

E

R

N

P

P

R

R

H
|
H

I

V

E

E

V

I

Q

Q

V

V

L

L

C

A

D

D

H

T

Q

H

G

G

H

N

C

A

I

V

S

Y

L

L

G

A

E

E

R

R

D

D

C

C

S

S

L

M

Q

Q

R

R

A
x
R

Q
x
H

Q

Q

K
|
K

V

V

I

V

E

E

S

E

A

A

P

P

A

A

P

P

G

G

L

I

T

T

P

E

E

E

Q

V

R

R

Q

R

Q

D

I

I

S

G

E

S

S

R

C

C

I

A

R

N

A

A

C

C

Q

V

A

E

I

I

G

G

Y

Y

R

R

G

G

A

A

G

G

T
|
T

L

F

E
|
E

F

F

L
|
L

Y

Y

Q

E

D

N

G

G

E

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

T

P

I

V

S

T

E

E

M

M

V

I

T

T

G

G

V

V

D

D

L

L

L

V

V

K

L

E

Q

Q

L

L

R

R

V

I

A

A

Q

A

G

G

E

L

P

P

L

I

A

S

L

F

Q

K

E

Q

S

E

L

D

I

I

Q

K

P

V

K

K

G

G

H

H

A

A

I

M

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

D

D

P

P

A

K

S

T

F

F

A

L

P

P

S

S

P

P

G

G

R

K

I

V

D

N

R

H

L

L

V

H

V

S

P

P

G

G

G

G

L

L

G

G

V

V

R

R

W

W

E

D

S

S

H

H

L

V

S

Y

P

G

G

G

A

Y

H

T

V

V

P

P

P

P

Q

H

Y

Y

D

D

A

S

M

M

I

I

A

A

K

K

L

L

I

I

A

T

W

Y

G

G

D

D

D

T

R

R

A

E

Q

V

A

A

I

I

A

R

R

R

M

M

R

Q

T

N

A

A

L

L

D

S

E

E

L

T

T

I

I

I

T

D

G

G

I

I

K

K

T

T

N

N

V

I

P

P

L

L

L

H

R

E

A

L

L

I

L

L

A

E

D

D

P

E

Q

N

V

F

Q

Q

Q

K

G

G

E

G

T

T

S

N

I

I

H

H

Y

Y

L

L

E

E

E

K

T

K

F

L

active site: K116 (= K118), K159 (= K161), D190 (≠ G198), H203 (= H211), R229 (≠ A237), T268 (= T276), E270 (= E278), E282 (= E290), N284 (= N292), R286 (= R294), E290 (= E298), R332 (= R340)
binding phosphomethylphosphonic acid adenylate ester: I157 (= I159), K159 (= K161), M163 (= M171), E195 (= E203), K196 (= K204), Y197 (= Y205), L198 (= L206), H230 (≠ Q238), E270 (= E278), L272 (= L280), I281 (≠ M289), E282 (= E290)
binding bicarbonate ion: Y82 (= Y84), K232 (= K240), R286 (= R294), Q288 (= Q296), V289 (= V297), E290 (= E298), R332 (= R340)

3rupA Crystal structure of e.Coli biotin carboxylase in complex with two adp and two ca ions (see paper)
63% identity, 98% coverage: 4:446/450 of query aligns to 2:444/444 of 3rupA

query
sites
3rupA

F

L

D

D

K

K

V

I

L

V

V

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

I

I

I

L

R

R

A

A

C

C

R

K

Q

E

L

L

G

G

I

I

K

K

T

T

V

V

A

A

L

V

Y

H

S

S

S

S

A

A

D

D

K

R

D

D

S

L

G

K

H

H

L

V

R

L

L

L

A

A

D

D

Q

E

Q

T

I

V

C

C

I

I

G

G

P

P

A

A

P

P

A

S

K

V

E

K

S

S

Y

Y

L

L

N

N

I

I

A

P

A

A

I

I

L

I

G

S

A

A

A

A

D

E

L

I

A

T

R

G

V

A

D

V

A

A

I

I

H

H

P

P

G

G

Y
|
Y

G
|
G

F

F

L

L

A

S

E
|
E

N

N

A

A

D

N

F

F

A

A

Q

E

Q

Q

V

V

T

E

D

R

S

S

G

G

F

F

H

I

F

F

I

I

G

G

P

P

K

K

A

A

D

E

T

T

I

I

R

R

L

L

M

M

G

G

D

D

K
|
K

V

V

S

S

A

A

I

I

A

A

A

A

M

M

K

K

A

K

A

A

G

G

V

V

P

P

T

C

V

V

P

P

G

G

S

S

D

D

G

G

L

P

L

L

G

G

D

D

N

D

E

M

A

D

Q

K

S

N

L

R

E

A

I

I

A

A

A

K

Q

R

I

I

G

G

Y

Y

P

P

L

V

I
|
I

I

I

K
|
K

A

A

T

S

A
x
G

G
|
G

G
|
G

G
|
G

G
|
G

K
x
R

G

G

M
|
M

R

R

V

V

V

V

E

R

D

G

E

D

A

A

Q

E

L

L

L

A

G

Q

A

S

I

I

A

S

L

M

T

T

R

R

Q

A

E

E

A

A

E

K

A

A

A

A

F
|
F

G

S

N

N

G
x
D

G

M

V

V

Y

Y

L

M

E
|
E

K
|
K

Y
|
Y

L
|
L

T

E

R

N

P

P

R

R

H
|
H

I

V

E

E

V

I

Q

Q

V

V

L

L

C

A

D

D

H

G

Q

Q

G

G

H

N

C

A

I

I

S

Y

L

L

G

A

E

E

R

R

D

D

C

C

S

S

L

M

Q
|
Q

R

R

A
x
R

Q
x
H

Q
|
Q

K
|
K

V

V

I

V

E

E

S

E

A

A

P

P

A

A

P

P

G

G

L

I

T

T

P

P

E

E

Q

L

R

R

Q

R

Q

Y

I

I

S

G

E

E

S

R

C

C

I

A

R

K

A

A

C

C

Q

V

A

D

I

I

G

G

Y

Y

R

R

G

G

A

A

G

G

T
|
T

L

F

E
|
E

F

F

L
|
L

Y

F

Q

E

D

N

G

G

E

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

T

P

I

V

S

T

E

E

M

M

V

I

T

T

G

G

V

V

D

D

L

L

L

I

V

K

L

E

Q

Q

L

L

R

R

V

I

A

A

Q

A

G

G

E

Q

P

P

L

L

A

S

L

I

Q

K

E

Q

S

E

L

E

I

V

Q

H

P

V

K

R

G

G

H

H

A

A

I

V

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

D

D

P

P

A

N

S

T

F

F

A

L

P

P

S

S

P

P

G

G

R

K

I

I

D

T

R

R

L

F

V

H

V

A

P

P

G

G

G

G

L

F

G

G

V

V

R

R

W

W

E

E

S

S

H

H

L

I

S

Y

P

A

G

G

A

Y

H

T

V

V

P

P

P

P

Q

Y

Y

Y

D
|
D

A

S

M

M

I

I

A

G

K

K

L

L

I

I

A

C

W

Y

G

G

D

E

D

N

R

R

A

D

Q

V

A

A

I

I

A

A

R

R

M

M

R

K

T

N

A

A

L

L

D

Q

E

E

L

L

T

I

I

I

T

D

G

G

I

I

K

K

T

T

N

N

V

V

P

D

L

L

L

Q

R

I

A

R

L

I

L

M

A

N

D

D

P

E

Q

N

V

F

Q

Q

Q

H

G

G

E

G

T

T

S

N

I
|
I

H

H

Y

Y

L

L

E

E

E

K

T

K

F

L

active site: K116 (= K118), K159 (= K161), D196 (≠ G198), H209 (= H211), R235 (≠ A237), T274 (= T276), E276 (= E278), E288 (= E290), N290 (= N292), R292 (= R294), E296 (= E298), R338 (= R340)
binding adenosine-5'-diphosphate: Y82 (= Y84), G83 (= G85), E87 (= E89), K116 (= K118), I157 (= I159), K159 (= K161), G162 (≠ A164), G163 (= G165), G164 (= G166), G164 (= G166), G165 (= G167), G165 (= G167), G166 (= G168), R167 (≠ K169), M169 (= M171), F193 (= F195), E201 (= E203), K202 (= K204), Y203 (= Y205), L204 (= L206), H209 (= H211), Q233 (= Q235), H236 (≠ Q238), Q237 (= Q239), K238 (= K240), L278 (= L280), I287 (≠ M289), E288 (= E290), N290 (= N292), R292 (= R294), Q294 (= Q296), V295 (= V297), E296 (= E298), R338 (= R340), D382 (= D384), I437 (= I439)
binding calcium ion: E87 (= E89), E276 (= E278), E288 (= E290), E288 (= E290), N290 (= N292)

3g8cA Crystal structure of biotin carboxylase in complex with biotin, bicarbonate, adp and mg ion (see paper)
63% identity, 98% coverage: 4:446/450 of query aligns to 2:444/444 of 3g8cA

query
sites
3g8cA

F

L

D

D

K

K

V

I

L

V

V

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

I

I

I

L

R

R

A

A

C

C

R

K

Q

E

L

L

G

G

I

I

K

K

T

T

V

V

A

A

L

V

Y

H

S

S

S

S

A

A

D

D

K

R

D

D

S

L

G

K

H

H

L

V

R

L

L

L

A

A

D

D

Q

E

Q

T

I

V

C

C

I

I

G

G

P

P

A

A

P

P

A

S

K

V

E

K

S

S

Y

Y

L

L

N

N

I

I

A

P

A

A

I

I

L

I

G

S

A

A

A

A

D

E

L

I

A

T

R

G

V

A

D

V

A

A

I

I

H

H

P

P

G

G

Y
|
Y

G
|
G

F
|
F

L

L

A

S

E

E

N

N

A

A

D

N

F

F

A

A

Q

E

Q

Q

V

V

T

E

D

R

S

S

G

G

F

F

H

I

F

F

I

I

G

G

P

P

K

K

A

A

D

E

T

T

I

I

R

R

L

L

M

M

G

G

D

D

K
|
K

V

V

S

S

A

A

I

I

A

A

A

A

M

M

K

K

A

K

A

A

G

G

V

V

P

P

T

C

V

V

P

P

G

G

S

S

D

D

G

G

L

P

L

L

G

G

D

D

N

D

E

M

A

D

Q

K

S

N

L

R

E

A

I

I

A

A

A

K

Q

R

I

I

G

G

Y

Y

P

P

L

V

I
|
I

I

I

K
|
K

A

A

T

S

A

G

G
|
G

G
|
G

G
|
G

G

G

K

R

G

G

M
|
M

R

R

V

V

V

V

E

R

D

G

E

D

A

A

Q

E

L

L

L

A

G

Q

A

S

I

I

A

S

L

M

T

T

R

R

Q

A

E

E

A

A

E

K

A

A

A

A

F

F

G

S

N

N

G
x
D

G

M

V

V

Y

Y

L

M

E
|
E

K
|
K

Y
|
Y

L
|
L

T

E

R

N

P

P

R

R

H
|
H

I

V

E

E

V

I

Q

Q

V

V

L

L

C

A

D

D

H

G

Q

Q

G

G

H

N

C

A

I

I

S

Y

L

L

G

A

E

E

R

R

D

D

C

C

S

S

L

M

Q
|
Q

R

R

A
x
R

Q
x
H

Q

Q

K
|
K

V

V

I

V

E

E

S

E

A

A

P

P

A

A

P

P

G

G

L

I

T

T

P

P

E

E

Q

L

R

R

Q

R

Q

Y

I

I

S

G

E

E

S

R

C

C

I

A

R

K

A

A

C

C

Q

V

A

D

I

I

G

G

Y

Y

R

R

G

G

A

A

G

G

T
|
T

L

F

E
|
E

F

F

L
|
L

Y

F

Q

E

D

N

G

G

E

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

T

P

I

V

S

T

E

E

M

M

V

I

T

T

G

G

V

V

D

D

L

L

L

I

V

K

L

E

Q

Q

L

L

R

R

V

I

A

A

Q

A

G

G

E

Q

P

P

L

L

A

S

L

I

Q

K

E

Q

S

E

L

E

I

V

Q

H

P

V

K

R

G

G

H

H

A

A

I

V

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

D

D

P

P

A

N

S

T

F

F

A

L

P

P

S

S

P

P

G

G

R

K

I

I

D

T

R

R

L

F

V

H

V

A

P

P

G

G

G

G

L

F

G

G

V

V

R

R

W

W

E

E

S

S

H

H

L

I

S

Y

P

A

G

G

A

Y

H

T

V

V

P

P

P

P

Q

Y

Y
|
Y

D
|
D

A

S

M

M

I

I

A

G

K

K

L

L

I

I

A

C

W

Y

G

G

D

E

D

N

R

R

A

D

Q

V

A

A

I

I

A

A

R

R

M

M

R

K

T

N

A

A

L

L

D

Q

E

E

L

L

T

I

I

I

T

D

G

G

I

I

K

K

T

T

N

N

V

V

P

D

L

L

L

Q

R

I

A

R

L

I

L

M

A

N

D

D

P

E

Q

N

V

F

Q

Q

Q

H

G

G

E

G

T

T

S

N

I
|
I

H

H

Y

Y

L

L

E

E

E

K

T

K

F

L

active site: K116 (= K118), K159 (= K161), D196 (≠ G198), H209 (= H211), R235 (≠ A237), T274 (= T276), E276 (= E278), E288 (= E290), N290 (= N292), R292 (= R294), E296 (= E298), R338 (= R340)
binding adenosine-5'-diphosphate: K116 (= K118), I157 (= I159), K159 (= K161), G163 (= G165), G164 (= G166), G165 (= G167), M169 (= M171), E201 (= E203), K202 (= K204), Y203 (= Y205), L204 (= L206), H209 (= H211), Q233 (= Q235), H236 (≠ Q238), L278 (= L280), I287 (≠ M289), E288 (= E290), I437 (= I439)
binding bicarbonate ion: K238 (= K240), N290 (= N292), R292 (= R294), Q294 (= Q296), V295 (= V297), E296 (= E298), R338 (= R340)
binding biotin: Y82 (= Y84), G83 (= G85), F84 (= F86), R292 (= R294), V295 (= V297), R338 (= R340), Y381 (= Y383), D382 (= D384)
binding magnesium ion: E276 (= E278), E288 (= E290)

3jziA Crystal structure of biotin carboxylase from e. Coli in complex with benzimidazole series (see paper)
63% identity, 98% coverage: 4:446/450 of query aligns to 2:444/445 of 3jziA

query
sites
3jziA

F

L

D

D

K

K

V

I

L

V

V

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

I

I

I

L

R

R

A

A

C

C

R

K

Q

E

L

L

G

G

I

I

K

K

T

T

V

V

A

A

L

V

Y

H

S

S

S

S

A

A

D

D

K

R

D

D

S

L

G

K

H

H

L

V

R

L

L

L

A

A

D

D

Q

E

Q

T

I

V

C

C

I

I

G

G

P

P

A

A

P

P

A

S

K

V

E

K

S

S

Y

Y

L

L

N

N

I

I

A

P

A

A

I

I

L

I

G

S

A

A

A

A

D

E

L

I

A

T

R

G

V

A

D

V

A

A

I

I

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

A

S

E

E

N

N

A

A

D

N

F

F

A

A

Q

E

Q

Q

V

V

T

E

D

R

S

S

G

G

F

F

H

I

F

F

I

I

G

G

P

P

K

K

A

A

D

E

T

T

I

I

R

R

L

L

M

M

G

G

D

D

K
|
K

V

V

S

S

A

A

I

I

A

A

A

A

M

M

K

K

A

K

A

A

G

G

V

V

P

P

T

C

V

V

P

P

G

G

S

S

D

D

G

G

L

P

L

L

G

G

D

D

N

D

E

M

A

D

Q

K

S

N

L

R

E

A

I

I

A

A

A

K

Q

R

I

I

G

G

Y

Y

P

P

L

V

I

I

I

I

K
|
K

A
|
A

T

S

A

G

G
|
G

G
|
G

G
|
G

G

G

K
x
R

G
|
G

M
|
M

R

R

V

V

V

V

E

R

D

G

E

D

A

A

Q

E

L

L

L

A

G

Q

A

S

I

I

A

S

L

M

T

T

R

R

Q

A

E

E

A

A

E

K

A

A

A

A

F

F

G

S

N

N

G
x
D

G

M

V

V

Y
|
Y

L

M

E
|
E

K
|
K

Y
|
Y

L
|
L

T

E

R

N

P

P

R

R

H
|
H

I

V

E

E

V

I

Q

Q

V

V

L

L

C

A

D

D

H

G

Q

Q

G

G

H

N

C

A

I

I

S

Y

L

L

G

A

E

E

R

R

D

D

C

C

S

S

L

M

Q
|
Q

R

R

A
x
R

Q
x
H

Q

Q

K

K

V

V

I

V

E

E

S

E

A

A

P

P

A

A

P

P

G

G

L

I

T

T

P

P

E

E

Q

L

R

R

Q

R

Q

Y

I

I

S

G

E

E

S

R

C

C

I

A

R

K

A

A

C

C

Q

V

A

D

I

I

G

G

Y

Y

R

R

G

G

A

A

G

G

T
|
T

L

F

E
|
E

F

F

L
|
L

Y

F

Q

E

D

N

G

G

E

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

T

P

I

V

S

T

E

E

M

M

V

I

T

T

G

G

V

V

D

D

L

L

L

I

V

K

L

E

Q

Q

L

L

R

R

V

I

A

A

Q

A

G

G

E

Q

P

P

L

L

A

S

L

I

Q

K

E

Q

S

E

L

E

I

V

Q

H

P

V

K

R

G

G

H

H

A

A

I

V

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

D

D

P

P

A

N

S

T

F

F

A

L

P

P

S

S

P

P

G

G

R

K

I

I

D

T

R

R

L

F

V

H

V

A

P

P

G

G

G

G

L

F

G

G

V

V

R

R

W

W

E

E

S

S

H

H

L

I

S

Y

P

A

G

G

A

Y

H

T

V

V

P

P

P

P

Q

Y

Y

Y

D

D

A

S

M

M

I

I

A

G

K

K

L

L

I

I

A

C

W

Y

G

G

D

E

D

N

R

R

A

D

Q

V

A

A

I

I

A

A

R

R

M

M

R

K

T

N

A

A

L

L

D

Q

E

E

L

L

T

I

I

I

T

D

G

G

I

I

K

K

T

T

N

N

V

V

P

D

L

L

L

Q

R

I

A

R

L

I

L

M

A

N

D

D

P

E

Q

N

V

F

Q

Q

Q

H

G

G

E

G

T

T

S

N

I
|
I

H

H

Y

Y

L

L

E

E

E

K

T

K

F

L

active site: K116 (= K118), K159 (= K161), D196 (≠ G198), H209 (= H211), R235 (≠ A237), T274 (= T276), E276 (= E278), E288 (= E290), N290 (= N292), R292 (= R294), E296 (= E298), R338 (= R340)
binding 7-amino-2-[(2-chlorobenzyl)amino]-1-{[(1S,2S)-2-hydroxycycloheptyl]methyl}-1H-benzimidazole-5-carboxamide: K116 (= K118), K159 (= K161), A160 (= A162), G163 (= G165), G164 (= G166), G165 (= G167), R167 (≠ K169), G168 (= G170), M169 (= M171), Y199 (= Y201), E201 (= E203), K202 (= K204), Y203 (= Y205), L204 (= L206), H209 (= H211), Q233 (= Q235), H236 (≠ Q238), L278 (= L280), I287 (≠ M289), E288 (= E290), I437 (= I439)

2w6oA Crystal structure of biotin carboxylase from e. Coli in complex with 4-amino-7,7-dimethyl-7,8-dihydro- quinazolinone fragment (see paper)
63% identity, 98% coverage: 4:446/450 of query aligns to 2:444/445 of 2w6oA

query
sites
2w6oA

F

L

D

D

K

K

V

I

L

V

V

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

I

I

I

L

R

R

A

A

C

C

R

K

Q

E

L

L

G

G

I

I

K

K

T

T

V

V

A

A

L

V

Y

H

S

S

S

S

A

A

D

D

K

R

D

D

S

L

G

K

H

H

L

V

R

L

L

L

A

A

D

D

Q

E

Q

T

I

V

C

C

I

I

G

G

P

P

A

A

P

P

A

S

K

V

E

K

S

S

Y

Y

L

L

N

N

I

I

A

P

A

A

I

I

L

I

G

S

A

A

A

A

D

E

L

I

A

T

R

G

V

A

D

V

A

A

I

I

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

A

S

E

E

N

N

A

A

D

N

F

F

A

A

Q

E

Q

Q

V

V

T

E

D

R

S

S

G

G

F

F

H

I

F

F

I

I

G

G

P

P

K

K

A

A

D

E

T

T

I

I

R

R

L

L

M

M

G

G

D

D

K
|
K

V

V

S

S

A

A

I

I

A

A

A

A

M

M

K

K

A

K

A

A

G

G

V

V

P

P

T

C

V

V

P

P

G

G

S

S

D

D

G

G

L

P

L

L

G

G

D

D

N

D

E

M

A

D

Q

K

S

N

L

R

E

A

I

I

A

A

A

K

Q

R

I

I

G

G

Y

Y

P

P

L

V

I
|
I

I

I

K
|
K

A

A

T

S

A

G

G

G

G

G

G

G

G

G

K

R

G

G

M

M

R

R

V

V

V

V

E

R

D

G

E

D

A

A

Q

E

L

L

L

A

G

Q

A

S

I

I

A

S

L

M

T

T

R

R

Q

A

E

E

A

A

E

K

A

A

A

A

F

F

G

S

N

N

G
x
D

G

M

V

V

Y

Y

L

M

E
|
E

K
|
K

Y
|
Y

L
|
L

T

E

R

N

P

P

R

R

H
|
H

I

V

E

E

V

I

Q

Q

V

V

L

L

C

A

D

D

H

G

Q

Q

G

G

H

N

C

A

I

I

S

Y

L

L

G

A

E

E

R

R

D

D

C

C

S

S

L

M

Q

Q

R

R

A
x
R

Q
x
H

Q

Q

K

K

V

V

I

V

E

E

S

E

A

A

P

P

A

A

P

P

G

G

L

I

T

T

P

P

E

E

Q

L

R

R

Q

R

Q

Y

I

I

S

G

E

E

S

R

C

C

I

A

R

K

A

A

C

C

Q

V

A

D

I

I

G

G

Y

Y

R

R

G

G

A

A

G

G

T
|
T

L

F

E
|
E

F

F

L
|
L

Y

F

Q

E

D

N

G

G

E

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

T

P

I

V

S

T

E

E

M

M

V

I

T

T

G

G

V

V

D

D

L

L

L

I

V

K

L

E

Q

Q

L

L

R

R

V

I

A

A

Q

A

G

G

E

Q

P

P

L

L

A

S

L

I

Q

K

E

Q

S

E

L

E

I

V

Q

H

P

V

K

R

G

G

H

H

A

A

I

V

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

D

D

P

P

A

N

S

T

F

F

A

L

P

P

S

S

P

P

G

G

R

K

I

I

D

T

R

R

L

F

V

H

V

A

P

P

G

G

G

G

L

F

G

G

V

V

R

R

W

W

E

E

S

S

H

H

L

I

S

Y

P

A

G

G

A

Y

H

T

V

V

P

P

P

P

Q

Y

Y

Y

D

D

A

S

M

M

I

I

A

G

K

K

L

L

I

I

A

C

W

Y

G

G

D

E

D

N

R

R

A

D

Q

V

A

A

I

I

A

A

R

R

M

M

R

K

T

N

A

A

L

L

D

Q

E

E

L

L

T

I

I

I

T

D

G

G

I

I

K

K

T

T

N

N

V

V

P

D

L

L

L

Q

R

I

A

R

L

I

L

M

A

N

D

D

P

E

Q

N

V

F

Q

Q

Q

H

G

G

E

G

T

T

S

N

I
|
I

H

H

Y

Y

L

L

E

E

E

K

T

K

F

L

active site: K116 (= K118), K159 (= K161), D196 (≠ G198), H209 (= H211), R235 (≠ A237), T274 (= T276), E276 (= E278), E288 (= E290), N290 (= N292), R292 (= R294), E296 (= E298), R338 (= R340)
binding 4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one: I157 (= I159), K159 (= K161), E201 (= E203), K202 (= K204), Y203 (= Y205), L204 (= L206), H236 (≠ Q238), L278 (= L280), I437 (= I439)

2w6nA Crystal structure of biotin carboxylase from e. Coli in complex with amino-oxazole fragment series (see paper)
63% identity, 98% coverage: 4:446/450 of query aligns to 2:444/445 of 2w6nA

query
sites
2w6nA

F

L

D

D

K

K

V

I

L

V

V

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

I

I

I

L

R

R

A

A

C

C

R

K

Q

E

L

L

G

G

I

I

K

K

T

T

V

V

A

A

L

V

Y

H

S

S

S

S

A

A

D

D

K

R

D

D

S

L

G

K

H

H

L

V

R

L

L

L

A

A

D

D

Q

E

Q

T

I

V

C

C

I

I

G

G

P

P

A

A

P

P

A

S

K

V

E

K

S

S

Y

Y

L

L

N

N

I

I

A

P

A

A

I

I

L

I

G

S

A

A

A

A

D

E

L

I

A

T

R

G

V

A

D

V

A

A

I

I

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

A

S

E

E

N

N

A

A

D

N

F

F

A

A

Q

E

Q

Q

V

V

T

E

D

R

S

S

G

G

F

F

H

I

F

F

I

I

G

G

P

P

K

K

A

A

D

E

T

T

I

I

R

R

L

L

M

M

G

G

D

D

K
|
K

V

V

S

S

A

A

I

I

A

A

A

A

M

M

K

K

A

K

A

A

G

G

V

V

P

P

T

C

V
|
V

P

P

G

G

S

S

D

D

G

G

L

P

L

L

G

G

D

D

N

D

E

M

A

D

Q

K

S

N

L

R

E

A

I

I

A

A

A

K

Q

R

I

I

G

G

Y

Y

P

P

L

V

I
|
I

I

I

K
|
K

A

A

T

S

A

G

G

G

G

G

G

G

G

G

K

R

G

G

M
|
M

R

R

V
|
V

V

V

E

R

D

G

E

D

A

A

Q

E

L

L

L

A

G

Q

A

S

I

I

A

S

L

M

T

T

R

R

Q

A

E

E

A

A

E

K

A

A

A

A

F

F

G

S

N

N

G
x
D

G

M

V

V

Y

Y

L

M

E
|
E

K
|
K

Y
|
Y

L
|
L

T

E

R

N

P

P

R

R

H
|
H

I

V

E

E

V

I

Q

Q

V

V

L

L

C

A

D

D

H

G

Q

Q

G

G

H

N

C

A

I

I

S

Y

L

L

G

A

E

E

R

R

D

D

C

C

S

S

L

M

Q
|
Q

R

R

A
x
R

Q

H

Q

Q

K

K

V

V

I

V

E

E

S

E

A

A

P

P

A

A

P

P

G

G

L

I

T

T

P

P

E

E

Q

L

R

R

Q

R

Q

Y

I

I

S

G

E

E

S

R

C

C

I

A

R

K

A

A

C

C

Q

V

A

D

I

I

G

G

Y

Y

R

R

G

G

A

A

G

G

T
|
T

L

F

E
|
E

F

F

L
|
L

Y

F

Q

E

D

N

G

G

E

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

T

P

I

V

S

T

E

E

M

M

V

I

T

T

G

G

V

V

D

D

L

L

L

I

V

K

L

E

Q

Q

L

L

R

R

V

I

A

A

Q

A

G

G

E

Q

P

P

L

L

A

S

L

I

Q

K

E

Q

S

E

L

E

I

V

Q

H

P

V

K

R

G

G

H

H

A

A

I

V

E

E

C

C

R
|
R

I

I

N

N

A

A

E

E

D

D

P

P

A

N

S

T

F

F

A

L

P

P

S

S

P

P

G

G

R

K

I

I

D

T

R

R

L

F

V

H

V

A

P

P

G

G

G

G

L

F

G

G

V

V

R

R

W

W

E

E

S

S

H

H

L

I

S

Y

P

A

G

G

A

Y

H

T

V

V

P

P

P

P

Q

Y

Y

Y

D

D

A

S

M

M

I

I

A

G

K

K

L

L

I

I

A

C

W

Y

G

G

D

E

D

N

R

R

A

D

Q

V

A

A

I

I

A

A

R

R

M

M

R

K

T

N

A

A

L

L

D

Q

E

E

L

L

T

I

I

I

T

D

G

G

I

I

K

K

T

T

N

N

V

V

P

D

L

L

L

Q

R

I

A

R

L

I

L

M

A

N

D

D

P

E

Q

N

V

F

Q

Q

Q

H

G

G

E

G

T

T

S

N

I
|
I

H
|
H

Y

Y

L

L

E

E

E

K

T

K

F

L

active site: K116 (= K118), K159 (= K161), D196 (≠ G198), H209 (= H211), R235 (≠ A237), T274 (= T276), E276 (= E278), E288 (= E290), N290 (= N292), R292 (= R294), E296 (= E298), R338 (= R340)
binding 2-amino-n,n-bis(phenylmethyl)-1,3-oxazole-5-carboxamide: V131 (= V133), I157 (= I159), K159 (= K161), M169 (= M171), V171 (= V173), E201 (= E203), K202 (= K204), Y203 (= Y205), L204 (= L206), H209 (= H211), Q233 (= Q235), L278 (= L280), I437 (= I439), H438 (= H440)

2v59A Crystal structure of biotin carboxylase from e.Coli in complex with potent inhibitor 2 (see paper)
63% identity, 98% coverage: 4:446/450 of query aligns to 2:444/445 of 2v59A

query
sites
2v59A

F

L

D

D

K

K

V

I

L

V

V

I

A

A

N

N

R

R

G

G

E

E

I

I

A

A

L

L

R

R

I

I

I

L

R

R

A

A

C

C

R

K

Q

E

L

L

G

G

I

I

K

K

T

T

V

V

A

A

L

V

Y

H

S

S

S

S

A

A

D

D

K

R

D

D

S

L

G

K

H

H

L

V

R

L

L

L

A

A

D

D

Q

E

Q

T

I

V

C

C

I

I

G

G

P

P

A

A

P

P

A

S

K

V

E

K

S

S

Y

Y

L

L

N

N

I

I

A

P

A

A

I

I

L

I

G

S

A

A

A

A

D

E

L

I

A

T

R

G

V

A

D

V

A

A

I

I

H

H

P

P

G

G

Y

Y

G

G

F

F

L

L

A

S

E

E

N

N

A

A

D

N

F

F

A

A

Q

E

Q

Q

V

V

T

E

D

R

S

S

G

G

F

F

H

I

F

F

I

I

G

G

P

P

K

K

A

A

D

E

T

T

I

I

R

R

L

L

M

M

G

G

D

D

K
|
K

V

V

S

S

A

A

I

I

A

A

A

A

M

M

K

K

A

K

A

A

G

G

V

V

P

P

T

C

V
|
V

P

P

G

G

S

S

D

D

G

G

L

P

L

L

G

G

D

D

N

D

E

M

A

D

Q

K

S

N

L

R

E

A

I

I

A

A

A

K

Q

R

I

I

G

G

Y

Y

P

P

L

V

I
|
I

I

I

K
|
K

A

A

T

S

A

G

G

G

G

G