SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing 18062 FitnessBrowser__Keio:18062 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)

4xajB Crystal structure of human nr2e1/tlx (see paper)
100% identity, 93% coverage: 25:392/396 of query aligns to 1:368/570 of 4xajB

query
sites
4xajB

L

M

A

A

K

K

I

I

E

E

E

E

G

G

K

K

L

L

V

V

I

I

W

W

I

I

N

N

G

G

D
|
D

K
|
K

G

G

Y

Y

N

N

G

G

L

L

A

A

E

E

V

V

G

G

K

K

K

K

F

F

E

E

K

K

D

D

T

T

G

G

I

I

K

K

V

V

T

T

V

V

E

E

H

H

P

P

D

D

K

K

L

L

E

E

E

E

K

K

F

F

P

P

Q

Q

V

V

A

A

A

A

T

T

G

G

D

D

G

G

P

P

D

D

I

I

I

I

F

F

W
|
W

A

A

H

H

D
|
D

R
|
R

F

F

G

G

G

G

Y

Y

A

A

Q

Q

S

S

G

G

L

L

L

L

A

A

E

E

I

I

T

T

P

P

D

D

K

K

A

A

F

F

Q

Q

D

D

K

K

L

L

Y

Y

P

P

F

F

T

T

W

W

D

D

A

A

V

V

R

R

Y

Y

N

N

G

G

K

K

L

L

I

I

A

A

Y

Y

P

P

I

I

A

A

V

V

E
|
E

A

A

L

L

S

S

L

L

I

I

Y

Y

N

N

K

K

D

D

L

L

L

L

P

P

N

N

P

P

P

P

K

K

T

T

W

W

E

E

E

E

I

I

P

P

A

A

L

L

D

D

K

K

E

E

L

L

K

K

A

A

K

K

G

G

K

K

S

S

A

A

L

L

M

M

F

F

N

N

L

L

Q

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E
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E

P
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P

Y
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Y

F

F

T

T

W

W

P

P

L

L

I

I

A

A

A

A

D

D

G

G

G

G

Y

Y

A

A

F

F

K

K

Y

Y

E

E

N

N

G

G

K

K

Y

Y

D

D

I

I

K

K

D

D

V

V

G

G

V

V

D

D

N

N

A

A

G

G

A

A

K

K

A

A

G

G

L

L

T

T

F

F

L

L

V

V

D

D

L

L

I

I

K

K

N

N

K

K

H

H

M

M

N

N

A

A

D

D

T

T

D

D

Y

Y

S

S

I

I

A

A

E

E

A

A

A

A

F

F

N

N

K

K

G

G

E

E

T

T

A

A

M

M

T

T

I

I

N

N

G

G

P

P

W

W

A

A

W

W

S

S

N

N

I

I

D

D

T

T

S

S

K

K

V

V

N

N

Y

Y

G

G

V

V

T

T

V

V

L

L

P

P

T

T

F

F

K

K

G

G

Q

Q

P

P

S

S

K

K

P

P

F

F

V

V

G

G

V

V

L

L

S

S

A

A

G

G

I

I

N

N

A

A

A

A

S

S

P

P

N

N

K

K

E

E

L

L

A

A

K

K

E

E

F

F

L

L

E

E

N

N

Y

Y

L

L

L

L

T

T

D

D

E

E

G

G

L

L

E

E

A

A

V

V

N

N

K

K

D

D

K

K

P

P

L

L

G

G

A

A

V

V

A

A

L

L

K

K

S

S

Y

Y

E

E

E

E

E

E

L

L

A

A

K

K

D

D

P

P

R

R

I

I

A

A

A

A

T

T

M

M

E

E

N

N

A

A

Q

Q

K

K

G

G

E

E

I

I

M

M

P

P

N

N

I

I

P

P

Q

Q

M

M

S

S

A

A

F

F

W

W

Y

Y

A

A

V

V

R

R

T

T

A

A

V

V

I

I

N

N

A

A

A

A

S

S

G

G

R

R

Q

Q

T

T

V

V

D

D

E

E

A

A

L

L

K

K

D

D

A

A

Q

Q

T

T

binding alpha-D-glucopyranose: D16 (= D40), K17 (= K41), W64 (= W88), D67 (= D91), R68 (= R92), E113 (= E137), E155 (= E179), P156 (= P180), Y157 (= Y181)

4xajC Crystal structure of human nr2e1/tlx (see paper)
100% identity, 92% coverage: 27:392/396 of query aligns to 1:366/568 of 4xajC

query
sites
4xajC

K

K

I

I

E

E

E

E

G

G

K

K

L

L

V

V

I

I

W

W

I

I

N

N

G

G

D
|
D

K
|
K

G

G

Y

Y

N

N

G

G

L

L

A

A

E

E

V

V

G

G

K

K

K

K

F

F

E

E

K

K

D

D

T

T

G

G

I

I

K

K

V

V

T

T

V

V

E

E

H

H

P

P

D

D

K

K

L

L

E
|
E

E

E

K

K

F

F

P

P

Q

Q

V

V

A

A

A

A

T

T

G

G

D

D

G

G

P

P

D

D

I

I

I

I

F

F

W
|
W

A

A

H

H

D
|
D

R

R

F

F

G

G

G

G

Y

Y

A

A

Q

Q

S

S

G

G

L

L

L

L

A

A

E

E

I

I

T

T

P

P

D

D

K

K

A

A

F

F

Q

Q

D

D

K

K

L

L

Y

Y

P

P

F

F

T

T

W

W

D

D

A

A

V

V

R

R

Y

Y

N

N

G

G

K

K

L

L

I

I

A

A

Y

Y

P

P

I

I

A

A

V

V

E
|
E

A

A

L

L

S

S

L

L

I

I

Y

Y

N

N

K

K

D

D

L

L

L

L

P

P

N

N

P

P

P

P

K

K

T

T

W

W

E

E

E

E

I

I

P

P

A

A

L

L

D

D

K

K

E

E

L

L

K

K

A

A

K

K

G

G

K

K

S

S

A

A

L

L

M

M

F

F

N

N

L

L

Q

Q

E
|
E

P
|
P

Y
|
Y

F

F

T

T

W

W

P

P

L

L

I

I

A

A

A

A

D

D

G

G

G

G

Y

Y

A

A

F

F

K

K

Y

Y

E

E

N

N

G

G

K

K

Y

Y

D

D

I

I

K

K

D

D

V

V

G

G

V

V

D

D

N

N

A

A

G

G

A

A

K

K

A

A

G

G

L

L

T

T

F

F

L

L

V

V

D

D

L

L

I

I

K

K

N

N

K

K

H

H

M

M

N

N

A

A

D

D

T

T

D

D

Y

Y

S

S

I

I

A

A

E

E

A

A

A

A

F

F

N

N

K

K

G

G

E

E

T

T

A

A

M

M

T

T

I

I

N

N

G

G

P

P

W

W

A

A

W

W

S

S

N

N

I

I

D

D

T

T

S

S

K

K

V

V

N

N

Y

Y

G

G

V

V

T

T

V

V

L

L

P

P

T

T

F

F

K

K

G

G

Q

Q

P

P

S

S

K

K

P

P

F

F

V

V

G

G

V

V

L

L

S

S

A

A

G

G

I

I

N

N

A

A

A

A

S

S

P

P

N

N

K

K

E

E

L

L

A

A

K

K

E

E

F

F

L

L

E

E

N

N

Y

Y

L

L

L

L

T

T

D

D

E

E

G

G

L

L

E

E

A

A

V

V

N

N

K

K

D

D

K

K

P

P

L

L

G

G

A

A

V

V

A

A

L

L

K

K

S

S

Y

Y

E

E

E

E

E

E

L

L

A

A

K

K

D

D

P

P

R

R

I

I

A

A

A

A

T

T

M

M

E

E

N

N

A

A

Q

Q

K

K

G

G

E

E

I

I

M

M

P

P

N

N

I

I

P

P

Q

Q

M

M

S

S

A

A

F

F

W

W

Y

Y

A

A

V

V

R

R

T

T

A

A

V

V

I

I

N

N

A

A

A

A

S

S

G

G

R

R

Q

Q

T

T

V

V

D

D

E

E

A

A

L

L

K

K

D

D

A

A

Q

Q

T

T

binding alpha-D-glucopyranose: D14 (= D40), K15 (= K41), E44 (= E70), W62 (= W88), D65 (= D91), E111 (= E137), E153 (= E179), P154 (= P180), Y155 (= Y181), Y155 (= Y181)

Sites not aligning to the query:

binding : 374, 377, 378, 381, 549, 551, 552, 562, 566

6k7fA Crystal structure of mbpholo-tim21 fusion protein with a 17-residue helical linker (see paper)
100% identity, 93% coverage: 27:394/396 of query aligns to 2:369/499 of 6k7fA

query
sites
6k7fA

K

K

I

I

E

E

E

E

G

G

K

K

L

L

V

V

I

I

W

W

I

I

N

N

G

G

D
|
D

K
|
K

G

G

Y

Y

N

N

G

G

L

L

A

A

E

E

V

V

G

G

K

K

K

K

F

F

E

E

K

K

D

D

T

T

G

G

I

I

K

K

V

V

T

T

V

V

E

E

H

H

P

P

D

D

K

K

L

L

E

E

E

E

K

K

F

F

P

P

Q

Q

V

V

A

A

A

A

T

T

G

G

D

D

G

G

P

P

D

D

I

I

I

I

F

F

W
|
W

A

A

H

H

D
|
D

R
|
R

F

F

G

G

G

G

Y

Y

A

A

Q

Q

S

S

G

G

L

L

L

L

A

A

E

E

I

I

T

T

P

P

D

D

K

K

A

A

F

F

Q

Q

D

D

K

K

L

L

Y

Y

P

P

F

F

T

T

W

W

D

D

A

A

V

V

R

R

Y

Y

N

N

G

G

K

K

L

L

I

I

A

A

Y

Y

P

P

I

I

A

A

V

V

E
|
E

A

A

L

L

S

S

L

L

I

I

Y

Y

N

N

K

K

D

D

L

L

L

L

P

P

N

N

P

P

P

P

K

K

T

T

W

W

E

E

E

E

I

I

P

P

A

A

L

L

D

D

K

K

E

E

L

L

K

K

A

A

K

K

G

G

K

K

S

S

A

A

L

L

M

M

F

F

N

N

L

L

Q

Q

E
|
E

P
|
P

Y
|
Y

F

F

T

T

W

W

P

P

L

L

I

I

A

A

A

A

D

D

G

G

G

G

Y

Y

A

A

F

F

K

K

Y

Y

E

E

N

N

G

G

K

K

Y

Y

D

D

I

I

K

K

D

D

V

V

G

G

V

V

D

D

N

N

A

A

G

G

A

A

K

K

A

A

G

G

L

L

T

T

F

F

L

L

V

V

D

D

L

L

I

I

K

K

N

N

K

K

H

H

M

M

N

N

A

A

D

D

T

T

D

D

Y

Y

S

S

I

I

A

A

E

E

A

A

A

A

F

F

N

N

K

K

G

G

E

E

T

T

A

A

M

M

T

T

I

I

N

N

G

G

P

P

W
|
W

A

A

W

W

S

S

N

N

I

I

D

D

T

T

S

S

K

K

V

V

N

N

Y

Y

G

G

V

V

T

T

V

V

L

L

P

P

T

T

F

F

K

K

G

G

Q

Q

P

P

S

S

K

K

P

P

F

F

V

V

G

G

V

V

L

L

S

S

A

A

G

G

I

I

N

N

A

A

A

A

S

S

P

P

N

N

K

K

E

E

L

L

A

A

K

K

E

E

F

F

L

L

E

E

N

N

Y

Y

L

L

L

L

T

T

D

D

E

E

G

G

L

L

E

E

A

A

V

V

N

N

K

K

D

D

K

K

P

P

L

L

G

G

A

A

V

V

A

A

L

L

K

K

S

S

Y

Y

E

E

E

E

E

E

L

L

A

V

K

K

D

D

P

P

R

R

I

I

A

A

A

A

T

T

M

M

E

E

N

N

A

A

Q

Q

K

K

G

G

E

E

I

I

M

M

P

P

N

N

I

I

P

P

Q

Q

M

M

S

S

A

A

F

F

W
|
W

Y

Y

A

A

V

V

R

R

T

T

A

A

V

V

I

I

N

N

A

A

A

A

S

S

G

G

R

R

Q

Q

T

T

V

V

D

D

E

E

A

A

L

L

K

K

D

D

A

A

Q

Q

T

T

R

R

I

I

binding alpha-D-glucopyranose: D15 (= D40), K16 (= K41), W63 (= W88), D66 (= D91), R67 (= R92), E112 (= E137), E154 (= E179), P155 (= P180), Y156 (= Y181), Y156 (= Y181), W231 (= W256), W341 (= W366)

4xaiA Crystal structure of red flour beetle nr2e1/tlx (see paper)
100% identity, 92% coverage: 27:392/396 of query aligns to 1:366/565 of 4xaiA

query
sites
4xaiA

K

K

I

I

E

E

E

E

G

G

K

K

L

L

V

V

I

I

W

W

I

I

N

N

G

G

D
|
D

K
|
K

G

G

Y

Y

N

N

G

G

L

L

A

A

E

E

V

V

G

G

K

K

K

K

F

F

E

E

K

K

D

D

T

T

G

G

I

I

K

K

V

V

T

T

V

V

E

E

H

H

P

P

D

D

K

K

L

L

E

E

E

E

K

K

F

F

P

P

Q

Q

V

V

A

A

A

A

T

T

G

G

D

D

G

G

P

P

D

D

I

I

I

I

F

F

W
|
W

A

A

H

H

D
|
D

R
|
R

F

F

G

G

G

G

Y

Y

A

A

Q

Q

S

S

G

G

L

L

L

L

A

A

E

E

I

I

T

T

P

P

D

D

K

K

A

A

F

F

Q

Q

D

D

K

K

L

L

Y

Y

P

P

F

F

T

T

W

W

D

D

A

A

V

V

R

R

Y

Y

N

N

G

G

K

K

L

L

I

I

A

A

Y

Y

P

P

I

I

A

A

V

V

E
|
E

A

A

L

L

S

S

L

L

I

I

Y

Y

N

N

K

K

D

D

L

L

L

L

P

P

N

N

P

P

P

P

K

K

T

T

W

W

E

E

E

E

I

I

P

P

A

A

L

L

D

D

K

K

E

E

L

L

K

K

A

A

K

K

G

G

K

K

S

S

A

A

L

L

M

M

F

F

N

N

L

L

Q

Q

E
|
E

P

P

Y
|
Y

F

F

T

T

W

W

P

P

L

L

I

I

A

A

A

A

D

D

G

G

G

G

Y

Y

A

A

F

F

K

K

Y

Y

E

E

N

N

G

G

K

K

Y

Y

D

D

I

I

K

K

D

D

V

V

G

G

V

V

D

D

N

N

A

A

G

G

A

A

K

K

A

A

G

G

L

L

T

T

F

F

L

L

V

V

D

D

L

L

I

I

K

K

N

N

K

K

H

H

M

M

N

N

A

A

D

D

T

T

D

D

Y

Y

S

S

I

I

A

A

E

E

A

A

A

A

F

F

N

N

K

K

G

G

E

E

T

T

A

A

M

M

T

T

I

I

N

N

G

G

P

P

W
|
W

A

A

W

W

S

S

N

N

I

I

D

D

T

T

S

S

K

K

V

V

N

N

Y

Y

G

G

V

V

T

T

V

V

L

L

P

P

T

T

F

F

K

K

G

G

Q

Q

P

P

S

S

K

K

P

P

F

F

V

V

G

G

V

V

L

L

S

S

A

A

G

G

I

I

N

N

A

A

A

A

S

S

P

P

N

N

K

K

E

E

L

L

A

A

K

K

E

E

F

F

L

L

E

E

N

N

Y

Y

L

L

L

L

T

T

D

D

E

E

G

G

L

L

E

E

A

A

V

V

N

N

K

K

D

D

K

K

P

P

L

L

G

G

A

A

V

V

A

A

L

L

K

K

S

S

Y

Y

E

E

E

E

E

E

L

L

A

A

K

K

D

D

P

P

R

R

I

I

A

A

A

A

T

T

M

M

E

E

N

N

A

A

Q

Q

K

K

G

G

E

E

I

I

M

M

P

P

N

N

I

I

P

P

Q

Q

M

M

S

S

A

A

F

F

W
|
W

Y

Y

A

A

V

V

R

R

T

T

A

A

V

V

I

I

N

N

A

A

A

A

S

S

G

G

R

R

Q

Q

T

T

V

V

D

D

E

E

A

A

L

L

K

K

D

D

A

A

Q

Q

T

T

binding alpha-D-glucopyranose: D14 (= D40), K15 (= K41), W62 (= W88), D65 (= D91), R66 (= R92), E111 (= E137), E153 (= E179), Y155 (= Y181), Y155 (= Y181), W230 (= W256), W340 (= W366)

Sites not aligning to the query:

binding : 378, 381, 385, 550, 551, 553, 558, 561

1llsA Crystal structure of unliganded maltose binding protein with xenon (see paper)
100% identity, 93% coverage: 27:396/396 of query aligns to 1:370/370 of 1llsA

query
sites
1llsA

K

K

I

I

E

E

E

E

G

G

K

K

L

L

V

V

I

I

W

W

I

I

N

N

G

G

D

D

K

K

G

G

Y

Y

N

N

G

G

L

L

A

A

E

E

V

V

G

G

K

K

K

K

F

F

E

E

K

K

D

D

T

T

G

G

I

I

K

K

V

V

T

T

V

V

E

E

H

H

P

P

D

D

K

K

L

L

E

E

E

E

K

K

F

F

P

P

Q

Q

V

V

A

A

A

A

T

T

G

G

D

D

G

G

P

P

D

D

I

I

I

I

F
|
F

W

W

A

A

H

H

D

D

R

R

F

F

G

G

G

G

Y

Y

A

A

Q

Q

S

S

G

G

L

L

L

L

A

A

E

E

I

I

T

T

P

P

D

D

K

K

A

A

F

F

Q

Q

D

D

K

K

L

L

Y

Y

P

P

F

F

T

T

W

W

D

D

A

A

V

V

R

R

Y

Y

N

N

G

G

K

K

L

L

I

I

A

A

Y

Y

P

P

I

I

A

A

V

V

E

E

A

A

L

L

S

S

L

L

I

I

Y

Y

N

N

K

K

D

D

L

L

L

L

P

P

N

N

P

P

P

P

K

K

T

T

W

W

E

E

E

E

I

I

P

P

A

A

L

L

D

D

K

K

E

E

L

L

K

K

A

A

K

K

G

G

K

K

S

S

A

A

L

L

M

M

F

F

N

N

L

L

Q

Q

E

E

P

P

Y

Y

F

F

T

T

W

W

P

P

L

L

I

I

A

A

A

A

D

D

G

G

G

G

Y

Y

A

A

F

F

K

K

Y

Y

E

E

N

N

G

G

K

K

Y

Y

D

D

I

I

K

K

D

D

V

V

G

G

V

V

D

D

N

N

A

A

G

G

A

A

K

K

A

A

G

G

L

L

T

T

F

F

L

L

V

V

D

D

L

L

I

I

K

K

N

N

K

K

H

H

M

M

N

N

A

A

D

D

T

T

D

D

Y

Y

S

S

I

I

A

A

E

E

A

A

A

A

F

F

N

N

K

K

G

G

E

E

T

T

A

A

M

M

T

T

I

I

N

N

G

G

P

P

W

W

A

A

W

W

S

S

N

N

I

I

D

D

T

T

S

S

K

K

V

V

N

N

Y

Y

G

G

V

V

T

T

V

V

L

L

P

P

T

T

F

F

K

K

G

G

Q

Q

P

P

S

S

K

K

P

P

F

F

V

V

G

G

V

V

L

L

S

S

A

A

G

G

I

I

N

N

A

A

A

A

S

S

P

P

N

N

K

K

E

E

L

L

A

A

K

K

E

E

F

F

L

L

E

E

N

N

Y

Y

L

L

L

L

T

T

D

D

E

E

G

G

L

L

E

E

A

A

V
|
V

N

N

K

K

D

D

K

K

P

P

L

L

G

G

A

A

V

V

A

A

L

L

K

K

S

S

Y

Y

E

E

E

E

E

E

L

L

A

A

K

K

D

D

P

P

R

R

I

I

A

A

A

A

T

T

M

M

E

E

N

N

A

A

Q

Q

K

K

G

G

E

E

I

I

M

M

P

P

N

N

I

I

P

P

Q

Q

M

M

S

S

A

A

F

F

W

W

Y

Y

A

A

V

V

R

R

T

T

A

A

V

V

I

I

N

N

A

A

A

A

S

S

G

G

R

R

Q

Q

T

T

V

V

D

D

E

E

A

A

L

L

K

K

D

D

A

A

Q

Q

T

T

R

R

I

I

T

T

K

K

binding xenon: F61 (= F87), V293 (= V319)

1ez9B Structure of maltotetraitol bound to open-form maltodextrin binding protein in p1 crystal form (see paper)
100% identity, 93% coverage: 27:396/396 of query aligns to 1:370/370 of 1ez9B

query
sites
1ez9B

K

K

I

I

E

E

E

E

G

G

K

K

L

L

V

V

I

I

W

W

I

I

N

N

G

G

D

D

K

K

G

G

Y

Y

N

N

G

G

L

L

A

A

E

E

V

V

G

G

K

K

K

K

F

F

E

E

K

K

D

D

T

T

G

G

I

I

K

K

V

V

T

T

V

V

E

E

H

H

P

P

D

D

K

K

L

L

E

E

E

E

K

K

F

F

P

P

Q

Q

V

V

A

A

A

A

T

T

G

G

D

D

G

G

P

P

D

D

I

I

I

I

F

F

W

W

A

A

H

H

D

D

R

R

F

F

G

G

G

G

Y

Y

A

A

Q

Q

S

S

G

G

L

L

L

L

A

A

E

E

I

I

T

T

P

P

D

D

K

K

A

A

F

F

Q

Q

D

D

K

K

L

L

Y

Y

P

P

F

F

T

T

W

W

D

D

A

A

V

V

R

R

Y

Y

N

N

G

G

K

K

L

L

I

I

A

A

Y

Y

P

P

I

I

A

A

V

V

E
|
E

A

A

L

L

S

S

L

L

I

I

Y

Y

N

N

K

K

D

D

L

L

L

L

P

P

N

N

P

P

P

P

K

K

T

T

W

W

E

E

E

E

I

I

P

P

A

A

L

L

D

D

K

K

E

E

L

L

K

K

A

A

K

K

G

G

K

K

S

S

A

A

L

L

M

M

F

F

N

N

L

L

Q

Q

E
|
E

P
|
P

Y
|
Y

F
|
F

T

T

W

W

P

P

L

L

I

I

A

A

A

A

D

D

G

G

G

G

Y

Y

A

A

F

F

K

K

Y

Y

E

E

N

N

G

G

K

K

Y

Y

D

D

I

I

K

K

D

D

V

V

G

G

V

V

D

D

N

N

A

A

G

G

A

A

K

K

A

A

G

G

L

L

T

T

F

F

L

L

V

V

D

D

L

L

I

I

K

K

N

N

K

K

H

H

M

M

N

N

A

A

D

D

T

T

D

D

Y
|
Y

S

S

I

I

A

A

E

E

A

A

A

A

F

F

N

N

K

K

G

G

E

E

T

T

A

A

M

M

T

T

I

I

N

N

G

G

P

P

W
|
W

A

A

W

W

S

S

N

N

I

I

D

D

T

T

S

S

K

K

V

V

N

N

Y

Y

G

G

V

V

T

T

V

V

L

L

P

P

T

T

F

F

K

K

G

G

Q

Q

P

P

S

S

K

K

P

P

F

F

V

V

G

G

V

V

L

L

S

S

A

A

G

G

I

I

N

N

A

A

A

A

S

S

P

P

N

N

K

K

E

E

L

L

A

A

K

K

E

E

F

F

L

L

E

E

N

N

Y

Y

L

L

L

L

T

T

D

D

E

E

G

G

L

L

E

E

A

A

V

V

N

N

K

K

D

D

K

K

P

P

L

L

G

G

A

A

V

V

A

A

L

L

K

K

S

S

Y

Y

E

E

E

E

E

E

L

L

A

A

K

K

D

D

P

P

R

R

I

I

A

A

A

A

T

T

M

M

E

E

N

N

A

A

Q

Q

K

K

G

G

E

E

I

I

M

M

P

P

N

N

I

I

P

P

Q

Q

M

M

S

S

A

A

F

F

W
|
W

Y
|
Y

A

A

V

V

R
|
R

T

T

A

A

V

V

I

I

N

N

A

A

A

A

S

S

G

G

R

R

Q

Q

T

T

V

V

D

D

E

E

A

A

L

L

K

K

D

D

A

A

Q

Q

T

T

R

R

I

I

T

T

K

K

binding alpha-D-glucopyranose: E111 (= E137), E153 (= E179), E153 (= E179), P154 (= P180), Y155 (= Y181), Y155 (= Y181), F156 (= F182), W230 (= W256), W340 (= W366), W340 (= W366), Y341 (= Y367), R344 (= R370)
binding D-glucose: F156 (= F182), Y210 (= Y236), W230 (= W256)

8h68A Crystal structure of caenorhabditis elegans nmad-1 in complex with nog and mg(ii) (see paper)
100% identity, 92% coverage: 27:392/396 of query aligns to 1:366/624 of 8h68A

query
sites
8h68A

K

K

I

I

E

E

E

E

G

G

K

K

L

L

V

V

I

I

W

W

I

I

N

N

G

G

D
|
D

K
|
K

G

G

Y

Y

N

N

G

G

L

L

A

A

E

E

V

V

G

G

K

K

K

K

F

F

E

E

K

K

D

D

T

T

G

G

I

I

K

K

V

V

T

T

V

V

E

E

H

H

P

P

D

D

K
|
K

L

L

E
|
E

E
|
E

K

K

F

F

P

P

Q

Q

V

V

A

A

A

A

T

T

G

G

D

D

G

G

P

P

D

D

I

I

I

I

F

F

W
|
W

A

A

H

H

D
|
D

R
|
R

F

F

G

G

G

G

Y

Y

A

A

Q

Q

S

S

G

G

L

L

L

L

A

A

E

E

I

I

T

T

P

P

D

D

K

K

A

A

F

F

Q

Q

D

D

K

K

L

L

Y

Y

P

P

F

F

T

T

W

W

D

D

A

A

V

V

R

R

Y

Y

N

N

G

G

K

K

L

L

I

I

A

A

Y

Y

P

P

I

I

A

A

V

V

E
|
E

A

A

L

L

S

S

L

L

I

I

Y

Y

N

N

K

K

D

D

L

L

L

L

P

P

N

N

P

P

P

P

K

K

T

T

W

W

E

E

E

E

I

I

P

P

A

A

L

L

D

D

K

K

E

E

L

L

K

K

A

A

K

K

G

G

K

K

S

S

A

A

L

L

M

M

F

F

N

N

L

L

Q

Q

E
|
E

P
|
P

Y
|
Y

F
|
F

T

T

W

W

P

P

L

L

I

I

A

A

A

A

D

D

G

G

G

G

Y

Y

A

A

F

F

K

K

Y

Y

E

E

N

N

G

G

K

K

Y

Y

D

D

I

I

K

K

D

D

V

V

G

G

V

V

D

D

N

N

A

A

G

G

A

A

K

K

A

A

G

G

L

L

T

T

F

F

L

L

V

V

D

D

L

L

I

I

K

K

N

N

K

K

H

H

M

M

N

N

A

A

D

D

T

T

D

D

Y

Y

S

S

I

I

A

A

E

E

A

A

A

A

F

F

N

N

K

K

G

G

E

E

T

T

A

A

M

M

T

T

I

I

N

N

G

G

P

P

W
|
W

A

A

W

W

S

S

N

N

I

I

D

D

T

T

S

S

K

K

V

V

N

N

Y

Y

G

G

V

V

T

T

V

V

L

L

P

P

T

T

F

F

K

K

G

G

Q

Q

P

P

S

S

K

K

P

P

F

F

V

V

G

G

V

V

L

L

S

S

A

A

G

G

I

I

N

N

A

A

A

A

S

S

P
|
P

N

N

K
|
K

E
|
E

L

L

A

A

K

K

E

E

F

F

L

L

E

E

N

N

Y

Y

L

L

L

L

T

T

D

D

E

E

G

G

L

L

E

E

A

A

V

V

N

N

K

K

D

D

K

K

P

P

L

L

G

G

A

A

V

V

A

A

L

L

K

K

S

S

Y

Y

E

E

E

E

E

E

L

L

A

A

K

K

D

D

P

P

R

R

I

I

A

A

A

A

T

T

M

M

E

E

N

N

A

A

Q

Q

K

K

G

G

E

E

I

I

M

M

P

P

N

N

I

I

P

P

Q

Q

M

M

S

S

A

A

F

F

W
|
W

Y
|
Y

A

A

V

V

R
|
R

T

T

A

A

V

V

I

I

N

N

A

A

A

A

S

S

G

G

R

R

Q

Q

T

T

V

V

D

D

E

E

A

A

L

L

K

K

D

D

A

A

Q

Q

T

T

binding alpha-D-glucopyranose: D14 (= D40), K15 (= K41), K42 (= K68), E44 (= E70), E44 (= E70), E45 (= E71), W62 (= W88), D65 (= D91), R66 (= R92), E111 (= E137), E153 (= E179), E153 (= E179), P154 (= P180), Y155 (= Y181), Y155 (= Y181), F156 (= F182), W230 (= W256), W340 (= W366), W340 (= W366), Y341 (= Y367), R344 (= R370), R344 (= R370)
binding glycine: P271 (= P297), K273 (= K299), E274 (= E300)

Sites not aligning to the query:

4pqkB C-terminal domain of DNA binding protein (see paper)
100% identity, 93% coverage: 27:393/396 of query aligns to 1:367/479 of 4pqkB

query
sites
4pqkB

K

K

I

I

E

E

E

E

G

G

K

K

L

L

V

V

I

I

W

W

I

I

N

N

G

G

D
|
D

K
|
K

G

G

Y

Y

N

N

G

G

L

L

A

A

E

E

V

V

G

G

K

K

K

K

F

F

E

E

K

K

D

D

T

T

G

G

I

I

K

K

V

V

T

T

V

V

E

E

H

H

P

P

D

D

K

K

L

L

E
|
E

E
|
E

K

K

F

F

P

P

Q

Q

V

V

A

A

A

A

T

T

G

G

D

D

G

G

P

P

D

D

I

I

I

I

F

F

W
|
W

A

A

H

H

D
|
D

R
|
R

F

F

G

G

G

G

Y

Y

A

A

Q

Q

S

S

G

G

L

L

L

L

A

A

E

E

I

I

T

T

P

P

D

D

K

K

A

A

F

F

Q

Q

D

D

K

K

L

L

Y

Y

P

P

F

F

T

T

W

W

D

D

A

A

V

V

R

R

Y

Y

N

N

G

G

K

K

L

L

I

I

A

A

Y

Y

P

P

I

I

A

A

V

V

E
|
E

A

A

L

L

S

S

L

L

I

I

Y

Y

N

N

K

K

D

D

L

L

L

L

P

P

N

N

P

P

P

P

K

K

T

T

W

W

E

E

E

E

I

I

P

P

A

A

L

L

D

D

K

K

E

E

L

L

K

K

A

A

K

K

G

G

K

K

S

S

A

A

L

L

M

M

F

F

N

N

L

L

Q

Q

E
|
E

P
|
P

Y
|
Y

F

F

T

T

W

W

P

P

L

L

I

I

A

A

A

A

D

D

G

G

G

G

Y

Y

A

A

F

F

K

K

Y

Y

E

E

N

N

G

G

K

K

Y

Y

D

D

I

I

K

K

D

D

V

V

G

G

V

V

D

D

N

N

A

A

G

G

A

A

K

K

A

A

G

G

L

L

T

T

F

F

L

L

V

V

D

D

L

L

I

I

K

K

N

N

K

K

H

H

M

M

N

N

A

A

D

D

T

T

D

D

Y

Y

S

S

I

I

A

A

E

E

A

A

A

A

F

F

N

N

K

K

G

G

E

E

T

T

A

A

M

M

T

T

I

I

N

N

G

G

P

P

W
|
W

A

A

W

W

S

S

N

N

I

I

D

D

T

T

S

S

K

K

V

V

N

N

Y

Y

G

G

V

V

T

T

V

V

L

L

P

P

T

T

F

F

K

K

G

G

Q

Q

P

P

S

S

K

K

P

P

F

F

V

V

G

G

V

V

L

L

S

S

A

A

G

G

I

I

N

N

A

A

A

A

S

S

P

P

N

N

K

K

E

E

L

L

A

A

K

K

E

E

F

F

L

L

E

E

N

N

Y

Y

L

L

L

L

T

T

D

D

E

E

G

G

L

L

E

E

A

A

V

V

N

N

K

K

D

D

K

K

P

P

L

L

G

G

A

A

V

V

A

A

L

L

K

K

S

S

Y

Y

E

E

E

E

E

E

L

L

A

A

K

K

D

D

P

P

R

R

I

I

A

A

A

A

T

T

M

M

E

E

N

N

A

A

Q

Q

K

K

G

G

E

E

I

I

M

M

P

P

N

N

I

I

P

P

Q

Q

M

M

S

S

A

A

F

F

W
|
W

Y
|
Y

A

A

V

V

R

R

T

T

A

A

V

V

I

I

N

N

A

A

A

A

S

S

G

G

R

R

Q

Q

T

T

V

V

D

D

E

E

A

A

L

L

K

K

D

D

A

A

Q

Q

T

T

R

H

binding alpha-D-glucopyranose: D14 (= D40), K15 (= K41), E44 (= E70), E45 (= E71), W62 (= W88), D65 (= D91), R66 (= R92), E111 (= E137), E153 (= E179), E153 (= E179), P154 (= P180), Y155 (= Y181), W230 (= W256), W340 (= W366), W340 (= W366), Y341 (= Y367)

5azaA Crystal structure of mbp-saglb fusion protein with a 20-residue spacer in the connector helix (see paper)
100% identity, 93% coverage: 27:394/396 of query aligns to 1:368/836 of 5azaA

query
sites
5azaA

K

K

I

I

E

E

E

E

G

G

K

K

L

L

V

V

I

I

W

W

I

I

N

N

G

G

D
|
D

K
|
K

G

G

Y

Y

N

N

G

G

L

L

A

A

E

E

V

V

G

G

K

K

K

K

F

F

E

E

K

K

D

D

T

T

G

G

I

I

K

K

V

V

T

T

V

V

E

E

H

H

P

P

D

D

K

K

L

L

E

E

E

E

K

K

F

F

P

P

Q

Q

V

V

A

A

A

A

T

T

G

G

D

D

G

G

P

P

D

D

I

I

I

I

F

F

W
|
W

A

A

H

H

D
|
D

R
|
R

F

F

G

G

G

G

Y

Y

A

A

Q

Q

S

S

G

G

L

L

L

L

A

A

E

E

I

I

T

T

P

P

D

D

K

K

A

A

F

F

Q

Q

D

D

K

K

L

L

Y

Y

P

P

F

F

T

T

W

W

D

D

A

A

V

V

R

R

Y

Y

N

N

G

G

K

K

L

L

I

I

A

A

Y

Y

P

P

I

I

A

A

V

V

E
|
E

A

A

L

L

S

S

L

L

I

I

Y

Y

N

N

K

K

D

D

L

L

L

L

P

P

N

N

P

P

P

P

K

K

T

T

W

W

E

E

E

E

I

I

P

P

A

A

L

L

D

D

K

K

E

E

L

L

K

K

A

A

K

K

G

G

K

K

S

S

A

A

L

L

M

M

F

F

N

N

L

L

Q

Q

E
|
E

P
|
P

Y
|
Y

F

F

T

T

W

W

P

P

L

L

I

I

A

A

A

A

D

D

G

G

G

G

Y

Y

A

A

F

F

K

K

Y

Y

E

E

N

N

G

G

K

K

Y

Y

D

D

I

I

K

K

D

D

V

V

G

G

V

V

D

D

N

N

A

A

G

G

A

A

K

K

A

A

G

G

L

L

T

T

F

F

L

L

V

V

D

D

L

L

I

I

K

K

N

N

K

K

H

H

M

M

N

N

A

A

D

D

T

T

D

D

Y

Y

S

S

I

I

A

A

E

E

A

A

A

A

F

F

N

N

K

K

G

G

E

E

T

T

A

A

M

M

T

T

I

I

N

N

G

G

P

P

W
|
W

A

A

W

W

S

S

N

N

I

I

D

D

T

T

S

S

K

K

V

V

N

N

Y

Y

G

G

V

V

T

T

V

V

L

L

P

P

T

T

F

F

K

K

G

G

Q

Q

P

P

S

S

K

K

P

P

F

F

V

V

G

G

V

V

L

L

S

S

A

A

G

G

I

I

N

N

A

A

A

A

S

S

P

P

N

N

K

K

E

E

L

L

A

A

K

K

E

E

F

F

L

L

E

E

N

N

Y

Y

L

L

L

L

T

T

D

D

E

E

G

G

L

L

E

E

A

A

V

V

N

N

K

K

D

D

K

K

P

P

L

L

G

G

A

A

V

V

A

A

L

L

K

K

S

S

Y

Y

E

E

E

E

E

E

L

L

A

V

K

K

D

D

P

P

R

R

I

I

A

A

A

A

T

T

M

M

E

E

N

N

A

A

Q

Q

K

K

G

G

E

E

I

I

M

M

P

P

N

N

I

I

P

P

Q

Q

M

M

S

S

A

A

F

F

W
|
W

Y

Y

A

A

V

V

R

R

T

T

A

A

V

V

I

I

N

N

A

A

A

A

S

S

G

G

R

R

Q

Q

T

T

V

V

D

D

E

E

A

A

L

L

K

K

D

D

A

A

Q

Q

T

T

R

R

I

I

binding alpha-D-glucopyranose: D14 (= D40), K15 (= K41), W62 (= W88), D65 (= D91), R66 (= R92), E111 (= E137), E153 (= E179), P154 (= P180), Y155 (= Y181), Y155 (= Y181), W230 (= W256), W340 (= W366)

Sites not aligning to the query:

binding calcium ion: 427, 632, 666, 669

6zhoA Crystal structure of a cgrp receptor ectodomain heterodimer with bound high affinity inhibitor (see paper)
100% identity, 93% coverage: 26:392/396 of query aligns to 2:368/577 of 6zhoA

query
sites
6zhoA

A

A

K

K

I

I

E

E

E

E

G

G

K

K

L

L

V

V

I

I

W

W

I

I

N

N

G

G

D
|
D

K
|
K

G

G

Y

Y

N

N

G

G

L

L

A

A

E

E

V

V

G

G

K

K

K

K

F

F

E

E

K

K

D

D

T

T

G

G

I

I

K

K

V

V

T

T

V

V

E

E

H

H

P

P

D

D

K

K

L

L

E

E

E

E

K

K

F

F

P

P

Q

Q

V

V

A

A

A

A

T

T

G

G

D

D

G

G

P

P

D

D

I

I

I

I

F

F

W
|
W

A

A

H

H

D
|
D

R
|
R

F

F

G

G

G

G

Y

Y

A

A

Q

Q

S

S

G

G

L

L

L

L

A

A

E

E

I

I

T

T

P

P

D

D

K

K

A

A

F

F

Q

Q

D

D

K

K

L

L

Y

Y

P

P

F

F

T

T

W

W

D

D

A

A

V

V

R

R

Y

Y

N

N

G

G

K

K

L

L

I

I

A

A

Y

Y

P

P

I

I

A

A

V

V

E
|
E

A

A

L

L

S

S

L

L

I

I

Y

Y

N

N

K

K

D

D

L

L

L

L

P

P

N

N

P

P

P

P

K

K

T

T

W

W

E

E

E

E

I

I

P

P

A

A

L

L

D

D

K

K

E

E

L

L

K

K

A

A

K

K

G

G

K

K

S

S

A

A

L

L

M

M

F

F

N

N

L

L

Q

Q

E
|
E

P
|
P

Y
|
Y

F

F

T

T

W

W

P

P

L

L

I

I

A

A

A

A

D

D

G

G

G

G

Y

Y

A

A

F

F

K

K

Y

Y

E

E

N

N

G

G

K

K

Y

Y

D

D

I

I

K

K

D

D

V

V

G

G

V

V

D

D

N

N

A

A

G

G

A

A

K

K

A

A

G

G

L

L

T

T

F

F

L

L

V

V

D

D

L

L

I

I

K

K

N

N

K

K

H

H

M

M

N

N

A

A

D

D

T

T

D

D

Y

Y

S

S

I

I

A

A

E

E

A

A

A

A

F

F

N

N

K

K

G

G

E

E

T

T

A

A

M

M

T

T

I

I

N

N

G

G

P

P

W
|
W

A

A

W

W

S

S

N

N

I

I

D

D

T

T

S

S

K

K

V

V

N

N

Y

Y

G

G

V

V

T

T

V

V

L

L

P

P

T

T

F

F

K

K

G

G

Q

Q

P

P

S

S

K

K

P

P

F

F

V

V

G

G

V

V

L

L

S

S

A

A

G

G

I

I

N

N

A

A

A

A

S

S

P

P

N

N

K

K

E

E

L

L

A

A

K

K

E

E

F

F

L

L

E

E

N

N

Y

Y

L

L

L

L

T

T

D

D

E

E

G

G

L

L

E

E

A

A

V

V

N

N

K

K

D

D

K

K

P

P

L

L

G

G

A

A

V

V

A

A

L

L

K

K

S

S

Y

Y

E

E

E

E

E

E

L

L

A

A

K

K

D

D

P

P

R

R

I

I

A

A

A

A

T

T

M

M

E

E

N

N

A

A

Q

Q

K

K

G

G

E

E

I

I

M

M

P

P

N

N

I

I

P

P

Q

Q

M

M

S

S

A

A

F

F

W
|
W

Y

Y

A

A

V

V

R

R

T

T

A

A

V

V

I

I

N

N

A

A

A

A

S

S

G

G

R

R

Q

Q

T

T

V

V

D

D

E

E

A

A

L

L

K

K

D

D

A

A

Q

Q

T

T

binding alpha-D-glucopyranose: D16 (= D40), K17 (= K41), W64 (= W88), D67 (= D91), R68 (= R92), E113 (= E137), E155 (= E179), P156 (= P180), Y157 (= Y181), W232 (= W256), W342 (= W366)

Sites not aligning to the query:

binding ~{N}-[(2~{R})-3-(7-methyl-2~{H}-indazol-5-yl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-2-oxidanylidene-spiro[1~{H}-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide: 421, 422, 425, 435, 465, 468, 498, 499, 519, 521, 548, 549, 551

7p0iA Crystal structure of a cgrp receptor ectodomain heterodimer bound to macrocyclic inhibitor compound 13 (see paper)
100% identity, 93% coverage: 26:392/396 of query aligns to 2:368/571 of 7p0iA

query
sites
7p0iA

A

A

K

K

I

I

E

E

E

E

G

G

K

K

L

L

V

V

I

I

W

W

I

I

N

N

G

G

D
|
D

K
|
K

G

G

Y

Y

N

N

G

G

L

L

A

A

E

E

V

V

G

G

K

K

K

K

F

F

E

E

K

K

D

D

T

T

G

G

I

I

K

K

V

V

T

T

V

V

E

E

H

H

P

P

D

D

K

K

L

L

E

E

E

E

K

K

F

F

P

P

Q

Q

V

V

A

A

A

A

T

T

G

G

D

D

G

G

P

P

D

D

I

I

I

I

F

F

W
|
W

A

A

H

H

D
|
D

R
|
R

F

F

G

G

G

G

Y

Y

A

A

Q

Q

S

S

G

G

L

L

L

L

A

A

E

E

I

I

T

T

P

P

D

D

K

K

A

A

F

F

Q

Q

D

D

K

K

L

L

Y

Y

P

P

F

F

T

T

W

W

D

D

A

A

V

V

R

R

Y

Y

N

N

G

G

K

K

L

L

I

I

A

A

Y

Y

P

P

I

I

A

A

V

V

E
|
E

A

A

L

L

S

S

L

L

I

I

Y

Y

N

N

K

K

D

D

L

L

L

L

P

P

N

N

P

P

P

P

K

K

T

T

W

W

E

E

E

E

I

I

P

P

A

A

L

L

D

D

K

K

E

E

L

L

K

K

A

A

K

K

G

G

K

K

S

S

A

A

L

L

M

M

F

F

N

N

L

L

Q

Q

E
|
E

P
|
P

Y
|
Y

F

F

T

T

W

W

P

P

L

L

I

I

A

A

A

A

D

D

G

G

G

G

Y

Y

A

A

F

F

K

K

Y

Y

E

E

N

N

G

G

K

K

Y

Y

D

D

I

I

K

K

D

D

V

V

G

G

V

V

D

D

N

N

A

A

G

G

A

A

K

K

A

A

G

G

L

L

T

T

F

F

L

L

V

V

D

D

L

L

I

I

K

K

N

N

K

K

H

H

M

M

N

N

A

A

D

D

T

T

D

D

Y

Y

S

S

I

I

A

A

E

E

A

A

A

A

F

F

N

N

K

K

G

G

E

E

T

T

A

A

M

M

T

T

I

I

N

N

G

G

P

P

W
|
W

A

A

W

W

S

S

N

N

I

I

D

D

T

T

S

S

K

K

V

V

N

N

Y

Y

G

G

V

V

T

T

V

V

L

L

P

P

T

T

F

F

K

K

G

G

Q

Q

P

P

S

S

K

K

P

P

F

F

V

V

G

G

V

V

L

L

S

S

A

A

G

G

I

I

N

N

A

A

A

A

S

S

P

P

N

N

K

K

E

E

L

L

A

A

K

K

E

E

F

F

L

L

E

E

N

N

Y

Y

L

L

L

L

T

T

D

D

E

E

G

G

L

L

E

E

A

A

V

V

N

N

K

K

D

D

K

K

P

P

L

L

G

G

A

A

V

V

A

A

L

L

K

K

S

S

Y

Y

E

E

E

E

E

E

L

L

A

A

K

K

D

D

P

P

R

R

I

I

A

A

A

A

T

T

M

M

E

E

N

N

A

A

Q

Q

K

K

G

G

E

E

I

I

M
|
M

P

P

N

N

I

I

P

P

Q

Q

M

M

S

S

A

A

F

F

W
|
W

Y

Y

A

A

V

V

R
|
R

T

T

A

A

V

V

I

I

N

N

A

A

A

A

S

S

G

G

R

R

Q

Q

T

T

V

V

D

D

E

E

A

A

L

L

K

K

D

D

A

A

Q

Q

T

T

binding alpha-D-glucopyranose: D16 (= D40), K17 (= K41), W64 (= W88), D67 (= D91), R68 (= R92), E113 (= E137), E155 (= E179), P156 (= P180), Y157 (= Y181), W232 (= W256), M332 (= M356), W342 (= W366), R346 (= R370)

Sites not aligning to the query:

binding (1S,20E)-10-(benzofuran-3-ylmethyl)-12-methyl-15,18-dioxa-5,9,12,24,26-pentazapentacyclo[20.5.2.11,4.13,7.025,28]hentriaconta-3(30),4,6,20,22(29),23,25(28)-heptaene-8,11,27-trione: 421, 422, 425, 435, 468, 471, 472, 496, 498, 545, 547, 548, 550

7p0fA Crystal structure of a cgrp receptor ectodomain heterodimer bound to macrocyclic inhibitor htl0028125 (see paper)
100% identity, 93% coverage: 26:392/396 of query aligns to 2:368/553 of 7p0fA

query
sites
7p0fA

A

A

K

K

I

I

E

E

E

E

G

G

K

K

L

L

V

V

I

I

W

W

I

I

N

N

G

G

D
|
D

K
|
K

G

G

Y

Y

N

N

G

G

L

L

A

A

E

E

V

V

G

G

K

K

K

K

F

F

E

E

K

K

D

D

T

T

G

G

I

I

K

K

V

V

T

T

V

V

E

E

H

H

P

P

D

D

K

K

L

L

E

E

E

E

K

K

F

F

P

P

Q

Q

V

V

A

A

A

A

T

T

G

G

D

D

G

G

P

P

D

D

I

I

I

I

F

F

W
|
W

A

A

H

H

D
|
D

R
|
R

F

F

G

G

G

G

Y

Y

A

A

Q

Q

S

S

G

G

L

L

L

L

A

A

E

E

I

I

T

T

P

P

D

D

K

K

A

A

F

F

Q

Q

D

D

K

K

L

L

Y

Y

P

P

F

F

T

T

W

W

D

D

A

A

V

V

R

R

Y

Y

N

N

G

G

K

K

L

L

I

I

A

A

Y

Y

P

P

I

I

A

A

V

V

E
|
E

A

A

L

L

S

S

L

L

I

I

Y

Y

N

N

K

K

D

D

L

L

L

L

P

P

N

N

P

P

P

P

K

K

T

T

W

W

E

E

E

E

I

I

P

P

A

A

L

L

D

D

K

K

E

E

L

L

K

K

A

A

K

K

G

G

K

K

S

S

A

A

L

L

M

M

F

F

N

N

L

L

Q

Q

E
|
E

P
|
P

Y
|
Y

F

F

T

T

W

W

P

P

L

L

I

I

A

A

A

A

D

D

G

G

G

G

Y

Y

A

A

F

F

K

K

Y

Y

E

E

N

N

G

G

K

K

Y

Y

D

D

I

I

K

K

D

D

V

V

G

G

V

V

D

D

N

N

A

A

G

G

A

A

K

K

A

A

G

G

L

L

T

T

F

F

L

L

V

V

D

D

L

L

I

I

K

K

N

N

K

K

H

H

M

M

N

N

A

A

D

D

T

T

D

D

Y

Y

S

S

I

I

A

A

E

E

A

A

A

A

F

F

N

N

K

K

G

G

E

E

T

T

A

A

M

M

T

T

I

I

N

N

G

G

P

P

W
|
W

A

A

W

W

S

S

N

N

I

I

D

D

T

T

S

S

K

K

V

V

N

N

Y

Y

G

G

V

V

T

T

V

V

L

L

P

P

T

T

F

F

K

K

G

G

Q

Q

P

P

S

S

K

K

P

P

F

F

V

V

G

G

V

V

L

L

S

S

A

A

G

G

I

I

N

N

A

A

A

A

S

S

P

P

N

N

K

K

E

E

L

L

A

A

K

K

E

E

F

F

L

L

E

E

N

N

Y

Y

L

L

L

L

T

T

D

D

E

E

G

G

L

L

E

E

A

A

V

V

N

N

K

K

D

D

K

K

P

P

L

L

G

G

A

A

V

V

A

A

L

L

K

K

S

S

Y

Y

E

E

E

E

E

E

L

L

A

A

K

K

D

D

P

P

R

R

I

I

A

A

A

A

T

T

M

M

E

E

N

N

A

A

Q

Q

K

K

G

G

E

E

I

I

M

M

P

P

N

N

I

I

P

P

Q

Q

M

M

S

S

A

A

F

F

W
|
W

Y

Y

A

A

V

V

R

R

T

T

A

A

V

V

I

I

N

N

A

A

A

A

S

S

G

G

R

R

Q

Q

T

T

V

V

D

D

E

E

A

A

L

L

K

K

D

D

A

A

Q

Q

T

T

binding alpha-D-glucopyranose: D16 (= D40), K17 (= K41), W64 (= W88), D67 (= D91), R68 (= R92), E113 (= E137), E155 (= E179), P156 (= P180), Y157 (= Y181), Y157 (= Y181), W232 (= W256), W342 (= W366)

Sites not aligning to the query:

binding (1S,10R,23E)-12-methyl-10-[(7-methyl-1H-indazol-5-yl)methyl]-15,18,21-trioxa-5,9,12,27,29-pentazapentacyclo[23.5.2.11,4.13,7.028,31]tetratriaconta-3(33),4,6,23,25(32),26,28(31)-heptaene-8,11,30-trione: 421, 422, 425, 435, 463, 466, 467, 495, 496, 497, 517, 544, 546, 547, 549

5z0rB Structural insight into the zika virus capsid encapsulating the viral genome (see paper)
100% identity, 93% coverage: 27:395/396 of query aligns to 2:370/445 of 5z0rB

query
sites
5z0rB

K

K

I

I

E

E

E

E

G

G

K

K

L

L

V

V

I

I

W

W

I

I

N

N

G

G

D
|
D

K
|
K

G

G

Y

Y

N

N

G

G

L

L

A

A

E

E

V

V

G

G

K

K

K

K

F

F

E

E

K

K

D

D

T

T

G

G

I

I

K

K

V

V

T

T

V

V

E

E

H

H

P

P

D

D

K

K

L

L

E

E

E

E

K

K

F

F

P

P

Q

Q

V

V

A

A

A

A

T

T

G

G

D

D

G

G

P

P

D

D

I

I

I

I

F

F

W
|
W

A

A

H

H

D
|
D

R
|
R

F

F

G

G

G

G

Y

Y

A

A

Q

Q

S

S

G

G

L

L

L

L

A

A

E

E

I

I

T

T

P

P

D

D

K

K

A

A

F

F

Q

Q

D

D

K

K

L

L

Y

Y

P

P

F

F

T

T

W

W

D

D

A

A

V

V

R

R

Y

Y

N

N

G

G

K

K

L

L

I

I

A

A

Y

Y

P

P

I

I

A

A

V

V

E
|
E

A

A

L

L

S

S

L

L

I

I

Y

Y

N

N

K

K

D

D

L

L

L

L

P

P

N

N

P

P

P

P

K

K

T

T

W

W

E

E

E

E

I

I

P

P

A

A

L

L

D

D

K

K

E

E

L

L

K

K

A

A

K

K

G

G

K

K

S

S

A

A

L

L

M

M

F

F

N

N

L

L

Q

Q

E
|
E

P

P

Y
|
Y

F

F

T

T

W

W

P

P

L

L

I

I

A

A

A

A

D

D

G

G

G

G

Y

Y

A

A

F

F

K

K

Y

Y

E

E

N

N

G

G

K

K

Y

Y

D

D

I

I

K

K

D

D

V

V

G

G

V

V

D

D

N

N

A

A

G

G

A

A

K

K

A

A

G

G

L

L

T

T

F

F

L

L

V

V

D

D

L

L

I

I

K

K

N

N

K

K

H

H

M

M

N

N

A

A

D

D

T

T

D

D

Y

Y

S

S

I

I

A

A

E

E

A

A

A

A

F

F

N

N

K

K

G

G

E

E

T

T

A

A

M

M

T

T

I

I

N

N

G

G

P

P

W

W

A

A

W

W

S

S

N

N

I

I

D

D

T

T

S

S

K

K

V

V

N

N

Y

Y

G

G

V

V

T

T

V

V

L

L

P

P

T

T

F

F

K

K

G

G

Q

Q

P

P

S

S

K

K

P

P

F

F

V

V

G

G

V

V

L

L

S

S

A

A

G

G

I

I

N

D

A

A

A

A

S

S

P

P

N

N

K

K

E

E

L

L

A

A

K

K

E

E

F

F

L

L

E

E

N

N

Y

Y

L

L

L

L

T

T

D

D

E

E

G

G

L

L

E

E

A

A

V

V

N

N

K

K

D

D

K

K

P

P

L

L

G

G

A

A

V

V

A

A

L

L

K

K

S

S

Y

Y

E

E

E

E

E

E

L

L

A

A

K

K

D

D

P

P

R

R

I

I

A

A

A

A

T

T

M

M

E

E

N

N

A

A

Q

Q

K

K

G

G

E

E

I

I

M

M

P

P

N

N

I

I

P

P

Q

Q

M

M

S

S

A

A

F

F

W
|
W

Y

Y

A

A

V

V

R

R

T

T

A

A

V

V

I

I

N

N

A

A

A

A

S

S

G

G

R

R

Q

Q

T

T

V

V

D

D

E

E

A

A

L

L

K

K

D

D

A

A

Q

Q

T

T

R

R

I

I

T

T

binding alpha-D-glucopyranose: D15 (= D40), K16 (= K41), W63 (= W88), D66 (= D91), R67 (= R92), E112 (= E137), E154 (= E179), Y156 (= Y181), W341 (= W366)

5az7A Crystal structure of mbp-tom20 fusion protein with a 4-residue spacer in the connector helix (see paper)
100% identity, 93% coverage: 27:394/396 of query aligns to 1:368/434 of 5az7A

query
sites
5az7A

K

K

I

I

E

E

E

E

G

G

K

K

L

L

V

V

I

I

W

W

I

I

N

N

G

G

D
|
D

K
|
K

G

G

Y

Y

N

N

G

G

L

L

A

A

E

E

V

V

G

G

K

K

K

K

F

F

E

E

K

K

D

D

T

T

G

G

I

I

K

K

V

V

T

T

V

V

E

E

H

H

P

P

D

D

K

K

L

L

E

E

E

E

K

K

F

F

P

P

Q

Q

V

V

A

A

A

A

T

T

G

G

D

D

G

G

P

P

D

D

I

I

I

I

F

F

W
|
W

A

A

H

H

D
|
D

R
|
R

F

F

G

G

G

G

Y

Y

A

A

Q

Q

S

S

G

G

L

L

L

L

A

A

E

E

I

I

T

T

P

P

D

D

K

K

A

A

F

F

Q

Q

D

D

K

K

L

L

Y

Y

P

P

F

F

T

T

W

W

D

D

A

A

V

V

R

R

Y

Y

N

N

G

G

K

K

L

L

I

I

A

A

Y

Y

P

P

I

I

A

A

V

V

E
|
E

A

A

L

L

S

S

L

L

I

I

Y

Y

N

N

K

K

D

D

L

L

L

L

P

P

N

N

P

P

P

P

K

K

T

T

W

W

E

E

E

E

I

I

P

P

A

A

L

L

D

D

K

K

E

E

L

L

K

K

A

A

K

K

G

G

K

K

S

S

A

A

L

L

M

M

F

F

N

N

L

L

Q

Q

E
|
E

P
|
P

Y
|
Y

F

F

T

T

W

W

P

P

L

L

I

I

A

A

A

A

D

D

G

G

G

G

Y

Y

A

A

F

F

K

K

Y

Y

E

E

N

N

G

G

K

K

Y

Y

D

D

I

I

K

K

D

D

V

V

G

G

V

V

D

D

N

N

A

A

G

G

A

A

K

K

A

A

G

G

L

L

T

T

F

F

L

L

V

V

D

D

L

L

I

I

K

K

N

N

K

K

H

H

M

M

N

N

A

A

D

D

T

T

D

D

Y

Y

S

S

I

I

A

A

E

E

A

A

A

A

F

F

N

N

K

K

G

G

E

E

T

T

A

A

M

M

T

T

I

I

N

N

G

G

P

P

W

W

A

A

W

W

S

S

N

N

I

I

D

D

T

T

S

S

K

K

V

V

N

N

Y

Y

G

G

V

V

T

T

V

V

L

L

P

P

T

T

F

F

K

K

G

G

Q

Q

P

P

S

S

K

K

P

P

F

F

V

V

G

G

V

V

L

L

S

S

A

A

G

G

I

I

N

N

A

A

A

A

S

S

P

P

N

N

K

K

E

E

L

L

A

A

K

K

E

E

F

F

L

L

E

E

N

N

Y

Y

L

L

L

L

T

T

D

D

E

E

G

G

L

L

E

E

A

A

V

V

N

N

K

K

D

D

K

K

P

P

L

L

G

G

A

A

V

V

A

A

L

L

K

K

S

S

Y

Y

E

E

E

E

E

E

L

L

A

V

K

K

D

D

P

P

R

R

I

I

A

A

A

A

T

T

M

M

E

E

N

N

A

A

Q

Q

K

K

G

G

E

E

I

I

M

M

P

P

N

N

I

I

P

P

Q

Q

M

M

S

S

A

A

F

F

W
|
W

Y

Y

A

A

V

V

R

R

T

T

A

A

V

V

I

I

N

N

A

A

A

A

S

S

G

G

R

R

Q

Q

T

T

V

V

D

D

E

E

A

A

L

L

K

K

D

D

A

A

Q

Q

T

T

R

R

I

I

binding alpha-D-glucopyranose: D14 (= D40), K15 (= K41), W62 (= W88), D65 (= D91), R66 (= R92), E111 (= E137), E153 (= E179), P154 (= P180), Y155 (= Y181), Y155 (= Y181), W340 (= W366)

8ax7A Crystal structure of a cgrp receptor ectodomain heterodimer bound to macrocyclic inhibitor htl0031448 (see paper)
100% identity, 93% coverage: 26:392/396 of query aligns to 2:368/569 of 8ax7A

query
sites
8ax7A

A

A

K

K

I

I

E

E

E

E

G

G

K

K

L

L

V

V

I

I

W

W

I

I

N

N

G

G

D
|
D

K
|
K

G

G

Y

Y

N

N

G

G

L

L

A

A

E

E

V

V

G

G

K

K

K

K

F

F

E

E

K

K

D

D

T

T

G

G

I

I

K

K

V

V

T

T

V

V

E

E

H

H

P

P

D

D

K

K

L

L

E

E

E

E

K

K

F

F

P

P

Q

Q

V

V

A

A

A

A

T

T

G

G

D

D

G

G

P

P

D

D

I

I

I

I

F

F

W
|
W

A

A

H

H

D
|
D

R
|
R

F

F

G

G

G

G

Y

Y

A

A

Q

Q

S

S

G

G

L

L

L

L

A

A

E

E

I

I

T

T

P

P

D

D

K

K

A

A

F

F

Q

Q

D

D

K

K

L

L

Y

Y

P

P

F

F

T

T

W

W

D

D

A

A

V

V

R

R

Y

Y

N

N

G

G

K

K

L

L

I

I

A

A

Y

Y

P

P

I

I

A

A

V

V

E
|
E

A

A

L

L

S

S

L

L

I

I

Y

Y

N

N

K

K

D

D

L

L

L

L

P

P

N

N

P

P

P

P

K

K

T

T

W

W

E

E

E

E

I

I

P

P

A

A

L

L

D

D

K

K

E

E

L

L

K

K

A

A

K

K

G

G

K

K

S

S

A

A

L

L

M

M

F

F

N

N

L

L

Q

Q

E
|
E

P
|
P

Y
|
Y

F

F

T

T

W

W

P

P

L

L

I

I

A

A

A

A

D

D

G

G

G

G

Y

Y

A

A

F

F

K

K

Y

Y

E

E

N

N

G

G

K

K

Y

Y

D

D

I

I

K

K

D

D

V

V

G

G

V

V

D

D

N

N

A

A

G

G

A

A

K

K

A

A

G

G

L

L

T

T

F

F

L

L

V

V

D

D

L

L

I

I

K

K

N

N

K

K

H

H

M

M

N

N

A

A

D

D

T

T

D

D

Y

Y

S

S

I

I

A

A

E

E

A

A

A

A

F

F

N

N

K

K

G

G

E

E

T

T

A

A

M

M

T

T

I

I

N

N

G

G

P

P

W
|
W

A

A

W

W

S

S

N

N

I

I

D

D

T

T

S

S

K

K

V

V

N

N

Y

Y

G

G

V

V

T

T

V

V

L

L

P

P

T

T

F

F

K

K

G

G

Q

Q

P

P

S

S

K

K

P

P

F

F

V

V

G

G

V

V

L

L

S

S

A

A

G

G

I

I

N

N

A

A

A

A

S

S

P

P

N

N

K

K

E

E

L

L

A

A

K

K

E

E

F

F

L

L

E

E

N

N

Y

Y

L

L

L

L

T

T

D

D

E

E

G

G

L

L

E

E

A

A

V

V

N

N

K

K

D

D

K

K

P

P

L

L

G

G

A

A

V

V

A

A

L

L

K

K

S

S

Y

Y

E

E

E

E

E

E

L

L

A

A

K

K

D

D

P

P

R

R

I

I

A

A

A

A

T

T

M

M

E

E

N

N

A

A

Q

Q

K

K

G

G

E

E

I

I

M

M

P

P

N

N

I

I

P

P

Q

Q

M

M

S

S

A

A

F

F

W
|
W

Y

Y

A

A

V

V

R

R

T

T

A

A

V

V

I

I

N

N

A

A

A

A

S

S

G

G

R

R

Q

Q

T

T

V

V

D

D

E

E

A

A

L

L

K

K

D

D

A

A

Q

Q

T

T

binding alpha-D-glucopyranose: D16 (= D40), K17 (= K41), W64 (= W88), D67 (= D91), R68 (= R92), E113 (= E137), E155 (= E179), P156 (= P180), Y157 (= Y181), W232 (= W256), W342 (= W366)

Sites not aligning to the query:

binding (1~{S},10~{R},20~{E})-10-[(1,7-dimethylindazol-5-yl)methyl]-12-methyl-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3(30),4,6,20,22,24,28-heptaene-8,11,27-trione: 425, 463, 495, 496, 497, 546, 547, 549

8ax5A Crystal structure of a cgrp receptor ectodomain heterodimer bound to macrocyclic inhibitor htl0029881 (see paper)
100% identity, 93% coverage: 26:392/396 of query aligns to 1:367/549 of 8ax5A

query
sites
8ax5A

A

A

K

K

I

I

E

E

E

E

G

G

K

K

L

L

V

V

I

I

W

W

I

I

N

N

G

G

D
|
D

K
|
K

G

G

Y

Y

N

N

G

G

L

L

A

A

E

E

V

V

G

G

K

K

K

K

F

F

E

E

K

K

D

D

T

T

G

G

I

I

K

K

V

V

T

T

V

V

E

E

H

H

P

P

D

D

K

K

L

L

E

E

E

E

K

K

F

F

P

P

Q

Q

V

V

A

A

A

A

T

T

G

G

D

D

G

G

P

P

D

D

I

I

I

I

F

F

W
|
W

A

A

H

H

D
|
D

R
|
R

F

F

G

G

G

G

Y

Y

A

A

Q

Q

S

S

G

G

L

L

L

L

A

A

E

E

I

I

T

T

P

P

D

D

K

K

A

A

F

F

Q

Q

D

D

K

K

L

L

Y

Y

P

P

F

F

T

T

W

W

D

D

A

A

V

V

R

R

Y

Y

N

N

G

G

K

K

L

L

I

I

A

A

Y

Y

P

P

I

I

A

A

V

V

E
|
E

A

A

L

L

S

S

L

L

I

I

Y

Y

N

N

K

K

D

D

L

L

L

L

P

P

N

N

P

P

P

P

K

K

T

T

W

W

E

E

E

E

I

I

P

P

A

A

L

L

D

D

K

K

E

E

L

L

K

K

A

A

K

K

G

G

K

K

S

S

A

A

L

L

M

M

F

F

N

N

L

L

Q

Q

E
|
E

P
|
P

Y
|
Y

F

F

T

T

W

W

P

P

L

L

I

I

A

A

A

A

D

D

G

G

G

G

Y

Y

A

A

F

F

K

K

Y

Y

E

E

N

N

G

G

K

K

Y

Y

D

D

I

I

K

K

D

D

V

V

G

G

V

V

D

D

N

N

A

A

G

G

A

A

K

K

A

A

G

G

L

L

T

T

F

F

L

L

V

V

D

D

L

L

I

I

K

K

N

N

K

K

H

H

M

M

N

N

A

A

D

D

T

T

D

D

Y

Y

S

S

I

I

A

A

E

E

A

A

A

A

F

F

N

N

K

K

G

G

E

E

T

T

A

A

M

M

T

T

I

I

N

N

G

G

P

P

W
|
W

A

A

W

W

S

S

N

N

I

I

D

D

T

T

S

S

K

K

V

V

N

N

Y

Y

G

G

V

V

T

T

V

V

L

L

P

P

T

T

F

F

K

K

G

G

Q

Q

P

P

S

S

K

K

P

P

F

F

V

V

G

G

V

V

L

L

S

S

A

A

G

G

I

I

N

N

A

A

A

A

S

S

P

P

N

N

K

K

E

E

L

L

A

A

K

K

E

E

F

F

L

L

E

E

N

N

Y

Y

L

L

L

L

T

T

D

D

E

E

G

G

L

L

E

E

A

A

V

V

N

N

K

K

D

D

K

K

P

P

L

L

G

G

A

A

V

V

A

A

L

L

K

K

S

S

Y

Y

E

E

E

E

E

E

L

L

A

A

K

K

D

D

P

P

R

R

I

I

A

A

A

A

T

T

M

M

E

E

N

N

A

A

Q

Q

K

K

G

G

E

E

I

I

M

M

P

P

N

N

I

I

P

P

Q

Q

M

M

S

S

A

A

F

F

W
|
W

Y

Y

A

A

V

V

R
|
R

T

T

A

A

V

V

I

I

N

N

A

A

A

A

S

S

G

G

R

R

Q

Q

T

T

V

V

D

D

E

E

A

A

L

L

K

K

D

D

A

A

Q

Q

T

T

binding alpha-D-glucopyranose: D15 (= D40), K16 (= K41), W63 (= W88), D66 (= D91), R67 (= R92), E112 (= E137), E154 (= E179), E154 (= E179), P155 (= P180), Y156 (= Y181), W231 (= W256), W341 (= W366), R345 (= R370)

Sites not aligning to the query:

binding (1~{R},10~{R},20~{E})-12-methyl-10-[(7-methyl-2~{H}-indazol-5-yl)methyl]-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3,5,7(30),20,22,24,28-heptaene-8,11,27-trione: 417, 420, 421, 424, 434, 462, 465, 466, 491, 492, 493, 540, 542, 543, 545

8el0A Structure of mbp-mcl-1 in complex with a macrocyclic compound (see paper)
100% identity, 92% coverage: 27:392/396 of query aligns to 1:366/516 of 8el0A

query
sites
8el0A

K

K

I

I

E

E

E

E

G

G

K

K

L

L

V

V

I

I

W

W

I

I

N

N

G

G

D
|
D

K
|
K

G

G

Y

Y

N

N

G

G

L

L

A

A

E

E

V

V

G

G

K

K

K

K

F

F

E

E

K

K

D

D

T

T

G

G

I

I

K

K

V

V

T

T

V

V

E

E

H

H

P

P

D

D

K

K

L

L

E

E

E

E

K

K

F

F

P

P

Q

Q

V

V

A

A

A

A

T

T

G

G

D

D

G

G

P

P

D

D

I

I

I

I

F

F

W
|
W

A

A

H

H

D
|
D

R
|
R

F

F

G

G

G

G

Y

Y

A

A

Q

Q

S

S

G

G

L

L

L

L

A

A

E

E

I

I

T

T

P

P

D

D

K

K

A

A

F

F

Q

Q

D

D

K

K

L

L

Y

Y

P

P

F

F

T

T

W

W

D

D

A

A

V

V

R

R

Y

Y

N

N

G

G

K

K

L

L

I

I

A

A

Y

Y

P

P

I

I

A

A

V

V

E
|
E

A

A

L

L

S

S

L

L

I

I

Y

Y

N

N

K

K

D

D

L

L

L

L

P

P

N

N

P

P

P

P

K

K

T

T

W

W

E

E

E

E

I

I

P

P

A

A

L

L

D

D

K

K

E

E

L

L

K

K

A

A

K

K

G

G

K

K

S

S

A

A

L

L

M

M

F

F

N

N

L

L

Q

Q

E
|
E

P
|
P

Y
|
Y

F

F

T

T

W

W

P

P

L

L

I

I

A

A

A

A

D

D

G

G

G

G

Y

Y

A

A

F

F

K

K

Y

Y

E

E

N

N

G

G

K

K

Y

Y

D

D

I

I

K

K

D

D

V

V

G

G

V

V

D

D

N

N

A

A

G

G

A

A

K

K

A

A

G

G

L

L

T

T

F

F

L

L

V

V

D

D

L

L

I

I

K

K

N

N

K

K

H

H

M

M

N

N

A

A

D

D

T

T

D

D

Y

Y

S

S

I

I

A

A

E

E

A

A

A

A

F

F

N

N

K

K

G

G

E

E

T

T

A

A

M

M

T

T

I

I

N

N

G

G

P

P

W
|
W

A

A

W

W

S

S

N

N

I

I

D

D

T

T

S

S

K

K

V

V

N

N

Y

Y

G

G

V

V

T

T

V

V

L

L

P

P

T

T

F

F

K

K

G

G

Q

Q

P

P

S

S

K

K

P

P

F

F

V

V

G

G

V

V

L

L

S

S

A

A

G

G

I

I

N

N

A

A

A

A

S

S

P

P

N

N

K

K

E

E

L

L

A

A

K

K

E

E

F

F

L

L

E

E

N

N

Y

Y

L

L

L

L

T

T

D

D

E

E

G

G

L

L

E

E

A

A

V

V

N

N

K

K

D

D

K

K

P

P

L

L

G

G

A

A

V

V

A

A

L

L

K

K

S

S

Y

Y

E

E

E

E

E

E

L

L

A

A

K

K

D

D

P

P

R

R

I

I

A

A

A

A

T

T

M

M

E

E

N

N

A

A

Q

Q

K

K

G

G

E

E

I

I

M

M

P

P

N

N

I

I

P

P

Q

Q

M

M

S

S

A

A

F

F

W
|
W

Y

Y

A

A

V

V

R
|
R

T

T

A

A

V

V

I

I

N

N

A

A

A

A

S

S

G

G

R

R

Q

Q

T

T

V

V

D

D

E

E

A

A

L

L

K

K

D

D

A

A

Q

Q

T

T

binding alpha-D-glucopyranose: D14 (= D40), K15 (= K41), W62 (= W88), D65 (= D91), R66 (= R92), E111 (= E137), E153 (= E179), P154 (= P180), Y155 (= Y181), Y155 (= Y181), W230 (= W256), W340 (= W366), R344 (= R370)

Sites not aligning to the query:

binding (7R,20P)-18-chloro-1-(4-fluorophenyl)-10-{[(2M)-2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy}-19-methyl-15-[2-(4-methylpiperazin-1-yl)ethyl]-7,8,15,16-tetrahydro-14H-17,20-etheno-9,13-(metheno)-6-oxa-2-thia-3,5,15-triazacyclooctadeca[1,2,3-cd]indene-7-carboxylic acid: 412, 416, 420, 424, 427, 431, 445, 446, 449, 450, 458, 459, 462, 463, 466

8qsoA Crystal structure of human mcl-1 in complex with compound 1 (see paper)
100% identity, 93% coverage: 26:392/396 of query aligns to 1:367/518 of 8qsoA

query
sites
8qsoA

A

G

K

K

I

I

E

E

E

E

G

G

K

K

L

L

V

V

I

I

W

W

I

I

N

N

G

G

D

D

K
|
K

G

G

Y

Y

N

N

G

G

L

L

A

A

E

E

V

V

G

G

K

K

K

K

F

F

E

E

K

K

D

D

T

T

G

G

I

I

K

K

V

V

T

T

V

V

E

E

H

H

P

P

D

D

K

K

L

L

E

E

E

E

K

K

F

F

P

P

Q

Q

V

V

A

A

A

A

T

T

G

G

D

D

G

G

P

P

D

D

I

I

I

I

F

F

W
|
W

A

A

H

H

D
|
D

R

R

F

F

G

G

G

G

Y

Y

A

A

Q

Q

S

S

G

G

L

L

L

L

A

A

E

E

I

I

T

T

P

P

D

D

K

K

A

A

F

F

Q

Q

D

D

K

K

L

L

Y

Y

P

P

F

F

T

T

W

W

D

D

A

A

V

V

R

R

Y

Y

N

N

G

G

K

K

L

L

I

I

A

A

Y

Y

P

P

I

I

A

A

V

V

E
|
E

A

A

L

L

S

S

L

L

I

I

Y

Y

N

N

K

K

D

D

L

L

L

L

P

P

N

N

P

P

P

P

K

K

T

T

W

W

E

E

E

E

I

I

P

P

A

A

L

L

D

D

K

K

E

E

L

L

K

K

A

A

K

K

G

G

K

K

S

S

A

A

L

L

M

M

F

F

N

N

L

L

Q

Q

E
|
E

P

P

Y
|
Y

F

F

T

T

W

W

P

P

L

L

I

I

A

A

A

A

D

D

G

G

G

G

Y

Y

A

A

F

F

K

K

Y

Y

E

E

N

N

G

G

K

K

Y

Y

D

D

I

I

K

K

D

D

V

V

G

G

V

V

D

D

N

N

A

A

G

G

A

A

K

K

A

A

G

G

L

L

T

T

F

F

L

L

V

V

D

D

L

L

I

I

K

K

N

N

K

K

H

H

M

M

N

N

A

A

D

D

T

T

D

D

Y

Y

S

S

I

I

A

A

E

E

A

A

A

A

F

F

N

N

K

K

G

G

E

E

T

T

A

A

M

M

T

T

I

I

N

N

G

G

P

P

W
|
W

A

A

W

W

S

S

N

N

I

I

D

D

T

T

S

S

K

K

V

V

N

N

Y

Y

G

G

V

V

T

T

V

V

L

L

P

P

T

T

F

F

K

K

G

G

Q

Q

P

P

S

S

K

K

P

P

F

F

V

V

G

G

V

V

L

L

S

S

A

A

G

G

I

I

N

N

A

A

A

A

S

S

P

P

N

N

K

K

E

E

L

L

A

A

K

K

E

E

F

F

L

L

E

E

N

N

Y

Y

L

L

L

L

T

T

D

D

E

E

G

G

L

L

E

E

A

A

V

V

N

N

K

K

D

D

K

K

P

P

L

L

G

G

A

A

V

V

A

A

L

L

K

K

S

S

Y

Y

E

E

E

E

E

E

L

L

A

A

K

K

D

D

P

P

R

R

I

I

A

A

A

A

T

T

M

M

E

E

N

N

A

A

Q

Q

K

K

G

G

E

E

I

I

M

M

P

P

N

N

I

I

P

P

Q

Q

M

M

S

S

A

A

F

F

W
|
W

Y

Y

A

A

V

V

R

R

T

T

A

A

V

V

I

I

N

N

A

A

A

A

S

S

G

G

R

R

Q

Q

T

T

V

V

D

D

E

E

A

A

L

L

K

K

D

D

A

A

Q

Q

T

T

binding alpha-D-glucopyranose: K16 (= K41), W63 (= W88), D66 (= D91), E112 (= E137), E154 (= E179), Y156 (= Y181), W231 (= W256), W341 (= W366)

Sites not aligning to the query:

binding (13S,16R,19S)-16-benzyl-43-ethoxy-N-methyl-7,11,14,17-tetraoxo-13-phenyl-5-oxa-2,8,12,15,18-pentaaza-1(1,4),4(1,2)-dibenzena-9(1,4)-cyclohexanacycloicosaphane-19-carboxamide: 413, 421, 425, 447, 450, 457, 459, 460, 463, 515

8g3xA Mbp-mcl1 in complex with ligand 32 (see paper)
100% identity, 93% coverage: 26:392/396 of query aligns to 1:367/518 of 8g3xA

query
sites
8g3xA

A

G

K

K

I

I

E

E

E

E

G

G

K

K

L

L

V

V

I

I

W

W

I

I

N

N

G

G

D
|
D

K
|
K

G

G

Y

Y

N

N

G

G

L

L

A

A

E

E

V

V

G

G

K

K

K

K

F

F

E

E

K

K

D

D

T

T

G

G

I

I

K

K

V

V

T

T

V

V

E

E

H

H

P

P

D

D

K

K

L

L

E

E

E

E

K

K

F

F

P

P

Q

Q

V

V

A

A

A

A

T

T

G

G

D

D

G

G

P

P

D

D

I

I

I

I

F

F

W
|
W

A

A

H

H

D
|
D

R
|
R

F

F

G

G

G

G

Y

Y

A

A

Q

Q

S

S

G

G

L

L

L

L

A

A

E

E

I

I

T

T

P

P

D

D

K

K

A

A

F

F

Q

Q

D

D

K

K

L

L

Y

Y

P

P

F

F

T

T

W

W

D

D

A

A

V

V

R

R

Y

Y

N

N

G

G

K

K

L

L

I

I

A

A

Y

Y

P

P

I

I

A

A

V

V

E
|
E

A

A

L

L

S

S

L

L

I

I

Y

Y

N

N

K

K

D

D

L

L

L

L

P

P

N

N

P

P

P

P

K

K

T

T

W

W

E

E

E

E

I

I

P

P

A

A

L

L

D

D

K

K

E

E

L

L

K

K

A

A

K

K

G

G

K

K

S

S

A

A

L

L

M

M

F

F

N

N

L

L

Q

Q

E
|
E

P
|
P

Y
|
Y

F

F

T

T

W

W

P

P

L

L

I

I

A

A

A

A

D

D

G

G

G

G

Y

Y

A

A

F

F

K

K

Y

Y

E

E

N

N

G

G

K

K

Y

Y

D

D

I

I

K

K

D

D

V

V

G

G

V

V

D

D

N

N

A

A

G

G

A

A

K

K

A

A

G

G

L

L

T

T

F

F

L

L

V

V

D

D

L

L

I

I

K

K

N

N

K

K

H

H

M

M

N

N

A

A

D

D

T

T

D

D

Y

Y

S

S

I

I

A

A

E

E

A

A

A

A

F

F

N

N

K

K

G

G

E

E

T

T

A

A

M

M

T

T

I

I

N

N

G

G

P

P

W
|
W

A

A

W

W

S

S

N

N

I

I

D

D

T

T

S

S

K

K

V

V

N

N

Y

Y

G

G

V

V

T

T

V

V

L

L

P

P

T

T

F

F

K

K

G

G

Q

Q

P

P

S

S

K

K

P

P

F

F

V

V

G

G

V

V

L

L

S

S

A

A

G

G

I

I

N

N

A

A

A

A

S

S

P

P

N

N

K

K

E

E

L

L

A

A

K

K

E

E

F

F

L

L

E

E

N

N

Y

Y

L

L

L

L

T

T

D

D

E

E

G

G

L

L

E

E

A

A

V

V

N

N

K

K

D

D

K

K

P

P

L

L

G

G

A

A

V

V

A

A

L

L

K

K

S

S

Y

Y

E

E

E

E

E

E

L

L

A

A

K

K

D

D

P

P

R

R

I

I

A

A

A

A

T

T

M

M

E

E

N

N

A

A

Q

Q

K

K

G

G

E

E

I

I

M

M

P

P

N

N

I

I

P

P

Q

Q

M

M

S

S

A

A

F

F

W
|
W

Y

Y

A

A

V

V

R
|
R

T

T

A

A

V

V

I

I

N

N

A

A

A

A

S

S

G

G

R

R

Q

Q

T

T

V

V

D

D

E

E

A

A

L

L

K

K

D

D

A

A

Q

Q

T

T

binding alpha-D-glucopyranose: D15 (= D40), K16 (= K41), W63 (= W88), D66 (= D91), R67 (= R92), E112 (= E137), E154 (= E179), E154 (= E179), P155 (= P180), Y156 (= Y181), Y156 (= Y181), W231 (= W256), W341 (= W366), R345 (= R370)

Sites not aligning to the query:

binding N-[(1'S,3aS,5R,15S,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-{[(5S,9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]methyl}-21-methoxy-17-methyl-13,15-dioxo-2,3,3',3a,4,4',13,16,17,18,21,21a-dodecahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalen]-15-yl]-3-methoxy-1-methyl-1H-pyrazole-4-carboxamide: 421, 428, 446, 447, 450, 459, 460, 463, 464, 467

8g3wA Mbp-mcl1 in complex with ligand 28 (see paper)
100% identity, 93% coverage: 26:392/396 of query aligns to 1:367/518 of 8g3wA

query
sites
8g3wA

A

G

K

K

I

I

E

E

E

E

G

G

K

K

L

L

V

V

I

I

W

W

I

I

N

N

G

G

D
|
D

K
|
K

G

G

Y

Y

N

N

G

G

L

L

A

A

E

E

V

V

G

G

K

K

K

K

F

F

E

E

K

K

D

D

T

T

G

G

I

I

K

K

V

V

T

T

V

V

E

E

H

H

P

P

D

D

K

K

L

L

E

E

E

E

K

K

F

F

P

P

Q

Q

V

V

A

A

A

A

T

T

G

G

D

D

G

G

P

P

D

D

I

I

I

I

F

F

W
|
W

A

A

H

H

D
|
D

R
|
R

F

F

G

G

G

G

Y

Y

A

A

Q

Q

S

S

G

G

L

L

L

L

A

A

E

E

I

I

T

T

P

P

D

D

K

K

A

A

F

F

Q

Q

D

D

K

K

L

L

Y

Y

P

P

F

F

T

T

W

W

D

D

A

A

V

V

R

R

Y

Y

N

N

G

G

K

K

L

L

I

I

A

A

Y

Y

P

P

I

I

A

A

V

V

E
|
E

A

A

L

L

S

S

L

L

I

I

Y

Y

N

N

K

K

D

D

L

L

L

L

P

P

N

N

P

P

P

P

K

K

T

T

W

W

E

E

E

E

I

I

P

P

A

A

L

L

D

D

K

K

E

E

L

L

K

K

A

A

K

K

G

G

K

K

S

S

A

A

L

L

M

M

F

F

N

N

L

L

Q

Q

E
|
E

P
|
P

Y
|
Y

F

F

T

T

W

W

P

P

L

L

I

I

A

A

A

A

D

D

G

G

G

G

Y

Y

A

A

F

F

K

K

Y

Y

E

E

N

N

G

G

K

K

Y

Y

D

D

I

I

K

K

D

D

V

V

G

G

V

V

D

D

N

N

A

A

G

G

A

A

K

K

A

A

G

G

L

L

T

T

F

F

L

L

V

V

D

D

L

L

I

I

K

K

N

N

K

K

H

H

M

M

N

N

A

A

D

D

T

T

D

D

Y

Y

S

S

I

I

A

A

E

E

A

A

A

A

F

F

N

N

K

K

G

G

E

E

T

T

A

A

M

M

T

T

I

I

N

N

G

G

P

P

W
|
W

A

A

W

W

S

S

N

N

I

I

D

D

T

T

S

S

K

K

V

V

N

N

Y

Y

G

G

V

V

T

T

V

V

L

L

P

P

T

T

F

F

K

K

G

G

Q

Q

P

P

S

S

K

K

P

P

F

F

V

V

G

G

V

V

L

L

S

S

A

A

G

G

I

I

N

N

A

A

A

A

S

S

P

P

N

N

K

K

E

E

L

L

A

A

K

K

E

E

F

F

L

L

E

E

N

N

Y

Y

L

L

L

L

T

T

D

D

E

E

G

G

L

L

E

E

A

A

V

V

N

N

K

K

D

D

K

K

P

P

L

L

G

G

A

A

V

V

A

A

L

L

K

K

S

S

Y

Y

E

E

E

E

E

E

L

L

A

A

K

K

D

D

P

P

R

R

I

I

A

A

A

A

T

T

M

M

E

E

N

N

A

A

Q

Q

K

K

G

G

E

E

I

I

M

M

P

P

N

N

I

I

P

P

Q

Q

M

M

S

S

A

A

F

F

W
|
W

Y

Y

A

A

V

V

R

R

T

T

A

A

V

V

I

I

N

N

A

A

A

A

S

S

G

G

R

R

Q

Q

T

T

V

V

D

D

E

E

A

A

L

L

K

K

D

D

A

A

Q

Q

T

T

binding alpha-D-glucopyranose: D15 (= D40), K16 (= K41), W63 (= W88), D66 (= D91), R67 (= R92), E112 (= E137), E154 (= E179), P155 (= P180), Y156 (= Y181), Y156 (= Y181), W231 (= W256), W341 (= W366)

Sites not aligning to the query:

binding N-[(1'S,3aS,5R,15S,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-methoxy-17-methyl-13,15-dioxo-2,3,3',3a,4,4',13,16,17,18,21,21a-dodecahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalen]-15-yl]-3-methoxy-1-methyl-1H-pyrazole-4-carboxamide: 421, 447, 450, 459, 460, 463, 464, 467

Query Sequence

>18062 FitnessBrowser__Keio:18062
MKIKTGARILALSALTTMMFSASALAKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIK
VTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTW
DAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEP
YFTWPLIAADGGYAFKYENGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAE
AAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKE
LAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIP
QMSAFWYAVRTAVINAASGRQTVDEALKDAQTRITK

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