SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_104485326.1 NCBI__GCF_002936955.1:WP_104485326.1 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)

6yu6B Crystal structure of mhst in complex with l-leucine (see paper)
37% identity, 99% coverage: 2:440/445 of query aligns to 2:436/446 of 6yu6B

query
sites
6yu6B

R

R

E

E

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F

W

G

A

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S

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R

F

L

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G

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F

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A

A

A

M

G

G

A
x
S

A
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A

V

V

G
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G

L

L

G
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G

N

N

I

I

W

W

G

R

F

F

P

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Y

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A

T

A

G

S

E

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N

G

G

G

G

G

A

A

A

F

F

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A

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Y

Y

L

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D

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R

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K

K

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L

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K

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F

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Y

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W

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F

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M

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Y

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L

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M

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K

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F

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E

A

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binding leucine: S18 (≠ A18), A19 (= A19), G21 (= G21), G23 (= G23), F223 (= F222), T224 (≠ S223), S226 (≠ T225), M229 (≠ G228), L321 (≠ M331)

6yu5A Crystal structure of mhst in complex with l-valine (see paper)
37% identity, 99% coverage: 2:440/445 of query aligns to 2:436/441 of 6yu5A

query
sites
6yu5A

R

R

E

E

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Q

F

W

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A

S

S

R

R

F

L

G

G

F

F

I

I

M

L

A

A

A

A

A

M

G

G

A
x
S

A
|
A

V

V

G

G

L

L

G
|
G

N

N

I

I

W

W

G

R

F

F

P

S

T

Y

Q

V

A

T

A

G

S

E

N

N

G

G

G

G

G

A

A

A

F

F

L

L

I

L

A

V

Y

Y

L

L

V

G

L

F

V

I

M

A

M

L

L

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A

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F

I

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P

M

I

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A

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I

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G

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Y

R

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A

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Q

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N

D

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A

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V

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F

R

E

K

K

L

L

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A

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Q

W

K

K

T

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A

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L

L

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G

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Y

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A

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A

M

G

L

F

V

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P

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S

-

L

L

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I

L

L

S

S

F

F

Y
|
Y

A

G

I

V

V

I

A

A

G

G

W

W

L

I

L

L

A

F

F

Y

L

L

A

F

A

N

A

Y

V

I

T

T

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G

I

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L

L

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W

W

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A

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A

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W

G

L

F

E

G

A

G

F

F

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G

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I

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F
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C

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M

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|
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N

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I

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W

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G

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W

G

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L

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F

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A

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V

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S

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D

L

L

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V

F

W

W

G

R

K

I

L

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F

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L

A

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V

binding valine: S18 (≠ A18), A19 (= A19), G23 (= G23), Y101 (= Y105), F223 (= F222), T224 (≠ S223), S226 (≠ T225), S317 (= S327)

6yu3A Crystal structure of mhst in complex with l-phenylalanine (see paper)
37% identity, 99% coverage: 2:440/445 of query aligns to 2:436/441 of 6yu3A

query
sites
6yu3A

R

R

E

E

H

Q

F

W

G

A

S

S

R

R

F

L

G

G

F

F

I

I

M

L

A

A

A

A

A

M

G

G

A
x
S

A
|
A

V

V

G
|
G

L

L

G
|
G

N

N

I

I

W

W

G

R

F

F

P

S

T

Y

Q

V

A

T

A

G

S

E

N

N

G

G

G

G

G

A

A

A

F

F

L

L

I

L

A

V

Y

Y

L

L

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L

F

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I

M

A

M

L

L

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I

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K

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L

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L

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L

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F

F

Y
|
Y

A

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V

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A

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W

W

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F

F
|
F

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L

S

G

V

I

A

P

I

S

C

S

L

L

N

S

F

F

G

G

A

V

L

L

-

G

-

E

-

V

-

T

-

I

-

I

-

P

-

G

-

L

-

N

-

I

F

F

G

D

F

S

V

V

I

D

R

F

L

I

S

A

T

S

Q

S

N

V

I

F

Q

L

P

P

L

L

V

G

G

G

L

M

G

I

F

I

C

A

V

L

L

F

G

I

G

G

W

W

M

G

W

W

G

K

R

T

A

S

K

D

L

A

F

L

E

A

E

E

L

-

V

-

Q

-

G

-

S

-

P

S

E

D

L

L

A

T

G

D

S

S

V

V

F

W

W

G

R

K

I

L

W

W

P

I

W

L

Y

S

V

L

R

R

I

F

V

I

C

A

P

P

L

I

L

A

V

I

L

L

L

I

V

V

binding phenylalanine: S18 (≠ A18), A19 (= A19), G21 (= G21), G23 (= G23), Y101 (= Y105), F223 (= F222), T224 (≠ S223), S226 (≠ T225), M229 (≠ G228), L321 (≠ M331)

6yu2A Crystal structure of mhst in complex with l-isoleucine (see paper)
37% identity, 99% coverage: 2:440/445 of query aligns to 2:436/441 of 6yu2A

query
sites
6yu2A

R

R

E

E

H

Q

F

W

G

A

S

S

R

R

F

L

G

G

F

F

I

I

M

L

A

A

A

A

A

M

G

G

A
x
S

A
|
A

V

V

G
|
G

L

L

G
|
G

N

N

I

I

W

W

G

R

F

F

P

S

T

Y

Q

V

A

T

A

G

S

E

N

N

G

G

G

G

G

A

A

A

F

F

L

L

I

L

A

V

Y

Y

L

L

V

G

L

F

V

I

M

A

M

L

L

I

A

G

F

I

P

P

M

I

L

V

V

L

M

A

E

E

V

F

A

T

I

I

G

G

R

R

Y

R

G

A

Q

Q

A

S

N

D

P

A

V

V

D

G

S

S

V

F

R

E

K

K

L

L

G

A

R

P

T

G

P

K

L

P

Q

W

K

K

T

-

I

V

A

A

S

G

L

L

V

M

G

G

Y

V

A

A

G

A

M

G

L

F

V

-

P

-

S

-

L

L

V

I

L

L

S

S

F

F

Y
|
Y

A

G

I

V

V

I

A

A

G

G

W

W

L

I

L

L

A

F

F

Y

L

L

A

F

A

N

A

Y

V

I

T

T

R

G

I

Q

L

L

G

-

W

W

D

S

A

A

A

P

T

A

E

E

W

G

L

F

E

G

A

G

F

F

G

F

L

E

G

G

R

F

-

I

-

A

-

N

-

P

-

T

-

L

N

P

I

L

V

F

W

W

T

Q

L

A

V

L

F

F

Y

M

L

I

L

A

T

T

I

I

L

W

V

I

V

V

Q

A

A

I

G

G

V

V

R

K

R

K

G

G

I

I

E

E

R

R

W

S

S

N

A

K

R

I

L

L

M

M

P

P

A

L

L

L

F

G

V

V

L

L

F

L

L

I

L

A

L

L

F

A

F

I

Y

Y

I

S

L

L

T

T

Q

L

D

G

G

G

A

A

M

K

T

E

G

G

L

L

K

A

H

F

Y

L

L

F

V

S

P

P

D

D

F

W

S

S

K

A

V

L

L

K

E

D

P

P

G

G

L

V

L

Y

I

L

S

A

A

A

M

I

G

S

Q

Q

A

A

F

F

F
|
F

S

T

L

L

T

S

I

L

G

G

G
x
M

C

G

S

A

M

L

L

I

M

T

Y

Y

G

G

S

S

Y

Y

L

V

N

S

K

K

N

D

E

S

N

R

I

L

P

P

R

G

T

A

A

A

F

V

Q

S

V

V

T

A

L

G

L

L

D

D

T

T

G

A

V

F

A

A

F

I

L

I

A

A

G

G

L

I

V

M

I

I

L

F

P

P

A

A

M

-

F

-

V

-

A

-

M

-

K

-

N

-

G

-

V

-

T

-

I

V

F

F

A

A

E

L

D

G

G

L

S

S

L

P

L

S

S

G

S

G

D

P

T

G

L

L

V

V

F

F

V

V

V

V

L

L

P

P

A

D

L

I

F

F

D

D

T

S

M

I

G

-

P

R

I

L

G

G

L

P

V

I

M

V

A

G

L

I

V

A

F

F

F

F

V

I

L

L

M

L

G

G

I

A

A

A

A

A

L

L

T

S

S
|
S

S

A

I

V

S

S

M

L

L

L

E

E

V

V

P

P

V

V

S

A

Y

Y

T

F

T

M

E

R

R

K

F

F

K

D

A

W

S

S

R

R

P

K

L

Q

M

A

T

A

W

I

L

T

L

L

G

G

G

V

A

I

L

I

A

T

L

L

F

L

S

G

V

I

A

P

I

S

C

S

L

L

N

S

F

F

G

G

A

V

L

L

-

G

-

E

-

V

-

T

-

I

-

I

-

P

-

G

-

L

-

N

-

I

F

F

G

D

F

S

V

V

I

D

R

F

L

I

S

A

T

S

Q

S

N

V

I

F

Q

L

P

P

L

L

V

G

G

G

L

M

G

I

F

I

C

A

V

L

L

F

G

I

G

G

W

W

M

G

W

W

G

K

R

T

A

S

K

D

L

A

F

L

E

A

E

E

L

-

V

-

Q

-

G

-

S

-

P

S

E

D

L

L

A

T

G

D

S

S

V

V

F

W

W

G

R

K

I

L

W

W

P

I

W

L

Y

S

V

L

R

R

I

F

V

I

C

A

P

P

L

I

L

A

V

I

L

L

L

I

V

V

binding isoleucine: S18 (≠ A18), A19 (= A19), G21 (= G21), G23 (= G23), Y101 (= Y105), F223 (= F222), M229 (≠ G228), S317 (= S327)

4us3A Crystal structure of the bacterial nss member mhst in an occluded inward-facing state (see paper)
37% identity, 99% coverage: 2:440/445 of query aligns to 2:436/441 of 4us3A

query
sites
4us3A

R

R

E

E

H

Q

F

W

G

A

S

S

R

R

F

L

G

G

F

F

I

I

M

L

A

A

A

A

A

M

G
|
G

A
x
S

A
|
A

V
|
V

G
|
G

L
|
L

G
|
G

N
|
N

I

I

W

W

G

R

F

F

P

S

T

Y

Q

V

A

T

A

G

S

E

N

N

G

G

G

G

G

A

A

A

F

F

L

L

I

L

A

V

Y

Y

L

L

V

G

L

F

V

I

M

A

M

L

L

I

A

G

F

I

P

P

M

I

L

V

V

L

M

A

E

E

V

F

A

T

I

I

G

G

R

R

Y

R

G

A

Q

Q

A

S

N

D

P

A

V

V

D

G

S

S

V

F

R

E

K

K

L

L

G

A

R

P

T

G

P

K

L

P

Q

W

K

K

T

-

I

V

A

A

S

G

L

L

V

M

G

G

Y

V

A

A

G

A

M

G

L

F

V

-

P

-

S

-

L

L

V

I

L

L

S

S

F

F

Y
|
Y

A

G

I

V

V

I

A

A

G

G

W

W

L

I

L

L

A

F

F

Y

L

L

A

F

A

N

A

Y

V

I

T

T

R

G

I

Q

L

L

G

-

W

W

D

S

A

A

A

P

T

A

E

E

W

G

L

F

E

G

A

G

F

F

G

F

L

E

G

G

R

F

-

I

-

A

-

N

-

P

-

T

-

L

N

P

I

L

V

F

W

W

T

Q

L

A

V

L

F

F

Y

M

L

I

L

A

T

T

I

I

L

W

V

I

V

V

Q

A

A

I

G

G

V

V

R

K

R

K

G

G

I

I

E

E

R

R

W

S

S

N

A

K

R

I

L

L

M

M

P

P

A

L

L

L

F

G

V

V

L

L

F

L

L

I

L

A

L

L

F

A

F

I

Y

Y

I

S

L

L

T

T

Q

L

D

G

G

G

A

A

M

K

T

E

G

G

L

L

K

A

H

F

Y

L

L

F

V

S

P

P

D

D

F

W

S

S

K

A

V

L

L

K

E

D

P

P

G

G

L

V

L

Y

I

L

S

A

A

A

M

I

G

S

Q

Q

A

A

F

F

F
|
F

S
x
T

L

L

T
x
S

I

L

G

G

G
x
M

C

G

S

A

M

L

L

I

M

T

Y

Y

G

G

S

S

Y

Y

L

V

N

S

K

K

N

D

E

S

N

R

I

L

P

P

R

G

T

A

A

A

F

V

Q

S

V

V

T

A

L

G

L

L

D
|
D

T

T

G

A

V

F

A

A

F

I

L

I

A

A

G

G

L

I

V

M

I

I

L

F

P

P

A

A

M

-

F

-

V

-

A

-

M

-

K

-

N

-

G

-

V

-

T

-

I

V

F

F

A

A

E

L

D

G

G

L

S

S

L

P

L

S

S

G

S

G

D

P

T

G

L

L

V

V

F

F

V

V

V

V

L

L

P

P

A

D

L

I

F

F

D

D

T

S

M

I

G

-

P

R

I

L

G

G

L

P

V

I

M

V

A

G

L

I

V

A

F

F

F

F

V

I

L

L

M

L

G

G

I

A

A
|
A

A

A

L

L

T
x
S

S
|
S

S

A

I

V

S
|
S

M
x
L

L

L

E

E

V

V

P

P

V

V

S

A

Y

Y

T

F

T

M

E

R

R

K

F

F

K

D

A

W

S

S

R

R

P

K

L

Q

M

A

T

A

W

I

L

T

L

L

G

G

G

V

A

I

L

I

A

T

L

L

F

L

S

G

V

I

A

P

I

S

C

S

L

L

N

S

F

F

G

G

A

V

L

L

-

G

-

E

-

V

-

T

-

I

-

I

-

P

-

G

-

L

-

N

-

I

F

F

G

D

F

S

V

V

I

D

R

F

L

I

S

A

T

S

Q

S

N

V

I

F

Q

L

P

P

L

L

V

G

G

G

L

M

G

I

F

I

C

A

V

L

L

F

G

I

G

G

W

W

M

G

W

W

G

K

R

T

A

S

K

D

L

A

F

L

E

A

E

E

L

-

V

-

Q

-

G

-

S

-

P

S

E

D

L

L

A

T

G

D

S

S

V

V

F

W

W

G

R

K

I

L

W

W

P

I

W

L

Y

S

V

L

R

R

I

F

V

I

C

A

P

P

L

I

L

A

V

I

L

L

L

I

V

V

binding sodium ion: G17 (= G17), A19 (= A19), V20 (= V20), V20 (= V20), G21 (= G21), N24 (= N24), T224 (≠ S223), D256 (= D255), A313 (= A323), S316 (≠ T326), S317 (= S327)
binding tryptophan: S18 (≠ A18), A19 (= A19), L22 (= L22), G23 (= G23), Y101 (= Y105), F223 (= F222), T224 (≠ S223), S226 (≠ T225), M229 (≠ G228), S320 (= S330), L321 (≠ M331)

6yu7A Crystal structure of mhst in complex with l-tyrosine (see paper)
37% identity, 99% coverage: 2:440/445 of query aligns to 2:436/442 of 6yu7A

query
sites
6yu7A

R

R

E

E

H

Q

F

W

G

A

S

S

R

R

F

L

G

G

F

F

I

I

M

L

A

A

A

A

A

M

G

G

A
x
S

A
|
A

V

V

G
|
G

L

L

G
|
G

N

N

I

I

W

W

G

R

F

F

P

S

T

Y

Q

V

A

T

A

G

S

E

N

N

G

G

G

G

G

A

A

A

F

F

L

L

I

L

A

V

Y

Y

L

L

V

G

L

F

V

I

M

A

M

L

L

I

A

G

F

I

P

P

M

I

L

V

V

L

M

A

E

E

V

F

A

T

I

I

G

G

R

R

Y

R

G

A

Q

Q

A

S

N

D

P

A

V

V

D

G

S

S

V

F

R

E

K

K

L

L

G

A

R

P

T

G

P

K

L

P

Q

W

K

K

T

-

I

V

A

A

S

G

L

L

V

M

G

G

Y

V

A

A

G

A

M

G

L

F

V

-

P

-

S

-

L

L

V

I

L

L

S

S

F

F

Y
|
Y

A

G

I

V

V

I

A

A

G

G

W

W

L

I

L

L

A

F

F

Y

L

L

A

F

A

N

A

Y

V

I

T

T

R

G

I

Q

L

L

G

-

W

W

D

S

A

A

A

P

T

A

E

E

W

G

L

F

E

G

A

G

F

F

G

F

L

E

G

G

R

F

-

I

-

A

-

N

-

P

-

T

-

L

N

P

I

L

V

F

W

W

T

Q

L

A

V

L

F

F

Y

M

L

I

L

A

T

T

I

I

L

W

V

I

V

V

Q

A

A

I

G

G

V

V

R

K

R

K

G

G

I

I

E

E

R

R

W

S

S

N

A

K

R

I

L

L

M

M

P

P

A

L

L

L

F

G

V

V

L

L

F

L

L

I

L

A

L

L

F

A

F

I

Y

Y

I

S

L

L

T

T

Q

L

D

G

G

G

A

A

M

K

T

E

G

G

L

L

K

A

H

F

Y

L

L

F

V

S

P

P

D

D

F

W

S

S

K

A

V

L

L

K

E

D

P

P

G

G

L

V

L

Y

I

L

S

A

A

A

M

I

G

S

Q

Q

A

A

F

F

F
|
F

S
x
T

L

L

T
x
S

I

L

G

G

G
x
M

C

G

S

A

M

L

L

I

M

T

Y

Y

G

G

S

S

Y

Y

L

V

N

S

K

K

N

D

E

S

N

R

I

L

P

P

R

G

T

A

A

A

F

V

Q

S

V

V

T

A

L

G

L

L

D

D

T

T

G

A

V

F

A

A

F

I

L

I

A

A

G

G

L

I

V

M

I

I

L

F

P

P

A

A

M

-

F

-

V

-

A

-

M

-

K

-

N

-

G

-

V

-

T

-

I

V

F

F

A

A

E

L

D

G

G

L

S

S

L

P

L

S

S

G

S

G

D

P

T

G

L

L

V

V

F

F

V

V

V

V

L

L

P

P

A

D

L

I

F

F

D

D

T

S

M

I

G

-

P

R

I

L

G

G

L

P

V

I

M

V

A

G

L

I

V

A

F

F

F

F

V

I

L

L

M

L

G

G

I

A

A

A

A

A

L

L

T

S

S

S

S

A

I

V

S

S

M
x
L

L

L

E

E

V

V

P

P

V

V

S

A

Y

Y

T

F

T

M

E

R

R

K

F

F

K

D

A

W

S

S

R

R

P

K

L

Q

M

A

T

A

W

I

L

T

L

L

G

G

G

V

A

I

L

I

A

T

L

L

F

L

S

G

V

I

A

P

I

S

C

S

L

L

N

S

F

F

G

G

A

V

L

L

-

G

-

E

-

V

-

T

-

I

-

I

-

P

-

G

-

L

-

N

-

I

F

F

G

D

F

S

V

V

I

D

R

F

L

I

S

A

T

S

Q

S

N

V

I

F

Q

L

P

P

L

L

V

G

G

G

L

M

G

I

F

I

C

A

V

L

L

F

G

I

G

G

W

W

M

G

W

W

G

K

R

T

A

S

K

D

L

A

F

L

E

A

E

E

L

-

V

-

Q

-

G

-

S

-

P

S

E

D

L

L

A

T

G

D

S

S

V

V

F

W

W

G

R

K

I

L

W

W

P

I

W

L

Y

S

V

L

R

R

I

F

V

I

C

A

P

P

L

I

L

A

V

I

L

L

L

I

V

V

binding tyrosine: S18 (≠ A18), A19 (= A19), G21 (= G21), G23 (= G23), Y101 (= Y105), F223 (= F222), T224 (≠ S223), S226 (≠ T225), M229 (≠ G228), L321 (≠ M331)

6yu4A Crystal structure of mhst in complex with l-4f-phenylalanine (see paper)
37% identity, 99% coverage: 2:440/445 of query aligns to 2:436/442 of 6yu4A

query
sites
6yu4A

R

R

E

E

H

Q

F

W

G

A

S

S

R

R

F

L

G

G

F

F

I

I

M

L

A

A

A

A

A

M

G

G

A
x
S

A
|
A

V

V

G
|
G

L
|
L

G
|
G

N

N

I

I

W

W

G

R

F

F

P

S

T

Y

Q

V

A

T

A

G

S

E

N

N

G

G

G

G

G

A

A

A

F

F

L

L

I

L

A

V

Y

Y

L

L

V

G

L

F

V

I

M

A

M

L

L

I

A

G

F

I

P

P

M

I

L

V

V

L

M

A

E

E

V

F

A

T

I

I

G

G

R

R

Y

R

G

A

Q

Q

A

S

N

D

P

A

V

V

D

G

S

S

V

F

R

E

K

K

L

L

G

A

R

P

T

G

P

K

L

P

Q

W

K

K

T

-

I

V

A

A

S

G

L

L

V

M

G

G

Y

V

A

A

G

A

M

G

L

F

V

-

P

-

S

-

L

L

V

I

L

L

S

S

F

F

Y
|
Y

A

G

I

V

V

I

A

A

G

G

W

W

L

I

L

L

A

F

F

Y

L

L

A

F

A

N

A

Y

V

I

T

T

R

G

I

Q

L

L

G

-

W

W

D

S

A

A

A

P

T

A

E

E

W

G

L

F

E

G

A

G

F

F

G

F

L

E

G

G

R

F

-

I

-

A

-

N

-

P

-

T

-

L

N

P

I

L

V

F

W

W

T

Q

L

A

V

L

F

F

Y

M

L

I

L

A

T

T

I

I

L

W

V

I

V

V

Q

A

A

I

G

G

V

V

R

K

R

K

G

G

I

I

E

E

R

R

W

S

S

N

A

K

R

I

L

L

M

M

P

P

A

L

L

L

F

G

V

V

L

L

F

L

L

I

L

A

L

L

F

A

F

I

Y

Y

I

S

L

L

T

T

Q

L

D

G

G

G

A

A

M

K

T

E

G

G

L

L

K

A

H

F

Y

L

L

F

V

S

P

P

D

D

F

W

S

S

K

A

V

L

L

K

E

D

P

P

G

G

L

V

L

Y

I

L

S

A

A

A

M

I

G

S

Q

Q

A

A

F

F

F
|
F

S
x
T

L

L

T
x
S

I

L

G

G

G
x
M

C

G

S

A

M

L

L

I

M

T

Y

Y

G

G

S

S

Y

Y

L

V

N

S

K

K

N

D

E

S

N

R

I

L

P

P

R

G

T

A

A

A

F

V

Q

S

V

V

T

A

L

G

L

L

D

D

T

T

G

A

V

F

A

A

F

I

L

I

A

A

G

G

L

I

V

M

I

I

L

F

P

P

A

A

M

-

F

-

V

-

A

-

M

-

K

-

N

-

G

-

V

-

T

-

I

V

F

F

A

A

E

L

D

G

G

L

S

S

L

P

L

S

S

G

S

G

D

P

T

G

L

L

V

V

F

F

V

V

V

V

L

L

P

P

A

D

L

I

F

F

D

D

T

S

M

I

G

-

P

R

I

L

G

G

L

P

V

I

M

V

A

G

L

I

V

A

F

F

F

F

V

I

L

L

M

L

G

G

I

A

A

A

A

A

L

L

T

S

S

S

S

A

I

V

S

S

M
x
L

L

L

E

E

V

V

P

P

V

V

S

A

Y

Y

T

F

T

M

E

R

R

K

F

F

K

D

A

W

S

S

R

R

P

K

L

Q

M

A

T

A

W

I

L

T

L

L

G

G

G

V

A

I

L

I

A

T

L

L

F

L

S

G

V

I

A

P

I

S

C

S

L

L

N

S

F

F

G

G

A

V

L

L

-

G

-

E

-

V

-

T

-

I

-

I

-

P

-

G

-

L

-

N

-

I

F

F

G

D

F

S

V

V

I

D

R

F

L

I

S

A

T

S

Q

S

N

V

I

F

Q

L

P

P

L

L

V

G

G

G

L

M

G

I

F

I

C

A

V

L

L

F

G

I

G

G

W

W

M

G

W

W

G

K

R

T

A

S

K

D

L

A

F

L

E

A

E

E

L

-

V

-

Q

-

G

-

S

-

P

S

E

D

L

L

A

T

G

D

S

S

V

V

F

W

W

G

R

K

I

L

W

W

P

I

W

L

Y

S

V

L

R

R

I

F

V

I

C

A

P

P

L

I

L

A

V

I

L

L

L

I

V

V

binding 4-fluoro-l-phenylalanine: S18 (≠ A18), A19 (= A19), G21 (= G21), L22 (= L22), G23 (= G23), Y101 (= Y105), F223 (= F222), T224 (≠ S223), S226 (≠ T225), M229 (≠ G228), L321 (≠ M331)

4us4A Crystal structure of the bacterial nss member mhst in an occluded inward-facing state (lipidic cubic phase form) (see paper)
37% identity, 97% coverage: 10:440/445 of query aligns to 1:427/433 of 4us4A

query
sites
4us4A

G

G

F

F

I

I

M

L

A

A

A

A

A

M

G
|
G

A
x
S

A
|
A

V
|
V

G
|
G

L

L

G
|
G

N
|
N

I

I

W

W

G

R

F

F

P

S

T

Y

Q

V

A

T

A

G

S

E

N

N

G

G

G

G

G

A

A

A

F

F

L

L

I

L

A

V

Y

Y

L

L

V

G

L

F

V

I

M

A

M

L

L

I

A

G

F

I

P

P

M

I

L

V

V

L

M

A

E

E

V

F

A

T

I

I

G

G

R

R

Y

R

G

A

Q

Q

A

S

N

D

P

A

V

V

D

G

S

S

V

F

R

E

K

K

L

L

G

A

R

P

T

G

P

K

L

P

Q

W

K

K

T

-

I

V

A

A

S

G

L

L

V

M

G

G

Y

V

A

A

G

A

M

G

L

F

V

-

P

-

S

-

L

L

V

I

L

L

S

S

F

F

Y
|
Y

A

G

I

V

V

I

A

A

G

G

W

W

L

I

L

L

A

F

F

Y

L

L

A

F

A

N

A

Y

V

I

T

T

R

G

I

Q

L

L

G

-

W

W

D

S

A

A

A

P

T

A

E

E

W

G

L

F

E

G

A

G

F

F

G

F

L

E

G

G

R

F

-

I

-

A

-

N

-

P

-

T

-

L

N

P

I

L

V

F

W

W

T

Q

L

A

V

L

F

F

Y

M

L

I

L

A

T

T

I

I

L

W

V

I

V

V

Q

A

A

I

G

G

V

V

R

K

R

K

G

G

I

I

E

E

R

R

W

S

S

N

A

K

R

I

L

L

M

M

P

P

A

L

L

L

F

G

V

V

L

L

F

L

L

I

L
x
A

L

L

F

A

F

I

Y

Y

I

S

L

L

T
|
T

Q

L

D

G

G

G

A

A

M

K

T

E

G

G

L

L

K

A

H

F

Y

L

L

F

V

S

P

P

D

D

F

W

S

S

K

A

V

L

L

K

E

D

P

P

G

G

L

V

L

Y

I

L

S

A

A

A

M

I

G

S

Q

Q

A

A

F

F

F
|
F

S
x
T

L

L

T
x
S

I

L

G

G

G
x
M

C

G

S

A

M

L

L

I

M

T

Y

Y

G

G

S

S

Y

Y

L

V

N

S

K

K

N

D

E

S

N

R

I

L

P

P

R

G

T

A

A

A

F

V

Q

S

V

V

T

A

L

G

L

L

D
|
D

T

T

G

A

V

F

A

A

F

I

L

I

A

A

G

G

L

I

V

M

I

I

L

F

P

P

A

A

M

-

F

-

V

-

A

-

M

-

K

-

N

-

G

-

V

-

T

-

I

V

F

F

A

A

E

L

D

G

G

L

S

S

L

P

L

S

S

G

S

G

D

P

T

G

L

L

V

V

F

F

V

V

V

V

L

L

P

P

A

D

L

I

F

F

D

D

T

S

M
x
I

G

-

P
x
R

I
x
L

G

G

L

P

V

I

M

V

A

G

L

I

V

A

F

F

F

F

V

I

L

L

M

L

G

G

I

A

A
|
A

A

A

L

L

T
x
S

S
|
S

S

A

I

V

S

S

M
x
L

L

L

E

E

V

V

P

P

V

V

S

A

Y

Y

T

F

T

M

E

R

R

K

F

F

K

D

A

W

S

S

R

R

P

K

L

Q

M

A

T

A

W

I

L

T

L

L

G

G

G

V

A

I

L

I

A

T

L

L

F

L

S

G

V

I

A

P

I

S

C

S

L

L

N

S

F

F

G

G

A

V

L

L

-

G

-

E

-

V

-

T

-

I

-

I

-

P

-

G

-

L

-

N

-

I

F

F

G

D

F

S

V

V

I

D

R

F

L

I

S

A

T

S

Q

S

N

V

I

F

Q

L

P

P

L

L

V

G

G

G

L

M

G

I

F

I

C

A

V

L

L

F

G

I

G

G

W

W

M

G

W

W

G

K

R

T

A

S

K

D

L

A

F

L

E

A

E

E

L

-

V

-

Q

-

G

-

S

-

P

S

E

D

L

L

A

T

G

D

S

S

V

V

F

W

W

G

R

K

I

L

W

W

P

I

W

L

Y

S

V

L

R

R

I

F

V

I

C

A

P

P

L

I

L

A

V

I

L

L

L

I

V

V

binding (2s)-2,3-dihydroxypropyl(7z)-pentadec-7-enoate: A173 (≠ L181), T180 (= T188), I287 (≠ M305), R288 (≠ P307), L289 (≠ I308)
binding sodium ion: G8 (= G17), S9 (≠ A18), A10 (= A19), V11 (= V20), V11 (= V20), N15 (= N24), T215 (≠ S223), D247 (= D255), A304 (= A323), S307 (≠ T326), S308 (= S327)
binding tryptophan: S9 (≠ A18), A10 (= A19), G12 (= G21), G14 (= G23), Y92 (= Y105), F214 (= F222), T215 (≠ S223), S217 (≠ T225), M220 (≠ G228), L312 (≠ M331)

3gwwA Leucine transporter leut in complex with s-fluoxetine (see paper)
30% identity, 99% coverage: 2:441/445 of query aligns to 1:457/501 of 3gwwA

query
sites
3gwwA

R

R

E

E

H

H

F

W

G

A

S

T

R

R

F

L

G

G

F

L

I

I

M

L

A

A

A

M

A

A

G

G

A

N

A
|
A

V

V

G
|
G

L
|
L

G
|
G

N

N

I

F

W

L

G
x
R

F

F

P

P

T

V

Q

Q

A

A

A

A

S

E

N

N

G

G

G

G

G

G

A

A

F

F

L

M

I

I

A

P

Y

Y

L

I

V

I

L

A

V

F

M

L

M

L

L

V

A

G

F

I

P

P

M

L

L

M

V

W

M

I

E

E

V

W

A

A

I

M

G

G

R

R

Y

Y

G

G

Q

G

A

A

N

Q

P

G

V

H

D

G

S

T

V

T

R

P

K

A

L

I

G

F

R

Y

T

L

P

L

L

W

Q

R

K

N

T

R

I

F

A

A

S

K

L

I

V

L

G

G

Y

V

A

F

G

G

M

L

L

W

V

I

P

P

S

L

L

V

V

V

L

A

S

I

F

Y

Y
|
Y

A

V

I

Y

V

I

A

E

G

S

W

W

L

T

L

L

A

G

F

F

L

A

A

I

A

K

A

F

V

L

T

V

R

G

I

L

L

V

G

P

W

E

D

P

A

P

A

P

T

D

E

S

W

I

L

L

E

R

A

P

F

F

G

K

-

E

-

F

-

L

-

Y

-

S

-

Y

-

I

-

G

-

V

-

P

-

K

-

G

-

D

-

E

-

P

L

I

G

L

R

K

N

P

I

S

V

L

W

F

T

A

L

Y

V

I

F

V

Y

F

L

L

L

I

T

T

I

M

L

F

V

I

V

N

Q

V

A

S

-

I

-

L

-

I

-

R

G

G

V

I

R

S

R

K

G

G

I

I

E

E

R

R

W

F

S

A

A

K

R

I

L

A

M

M

P

P

A

T

L

L

F

F

V

I

L

L

-

A

-

V

F

F

L

L

L

V

L

I

F

R

F

V

Y

F

I

L

L

L

-

E

T

T

Q

P

D

N

G

G

-

T

A

A

M

A

T

D

G

G

L

L

K

N

H

F

Y

L

L

W

V

T

P

P

D

D

F

F

S

E

K

K

V

L

L

K

E

D

P

P

G

G

L

V

L

W

I

I

S

A

A

A

M

V

G

G

Q

Q

A

I

F

F

F
|
F

S
x
T

L

L

T
x
S

I

L

G

G

G
x
F

C

G

S

A

M

I

L

I

M

T

Y

Y

G

A

S

S

Y

Y

L

V

N

R

K

K

N

D

E

Q

N

D

I

I

P

V

R

L

T

S

A

G

F

L

Q

T

-

A

V

A

T

T

L

L

L

N

D

E

T

K

G

A

V

E

A

V

F

I

L

L

A

G

G

G

L

S

V

I

I

S

L

I

P

P

A

A

-

A

-

V

M

A

F

F

V

F

A

G

M

V

K

A

N

N

G

A

V

V

T

A

I

I

F

-

A

A

E

K

D

A

G

G

S
x
A

L
x
F

L

-

S

-

S

-

D

-

T

N

L

L

V

G

F

F

V

I

V

T

L

L

P

P

A

A

L

I

F

F

-

S

D

Q

T

T

M

A

G

G

P

-

I

-

G

G

L

T

V

F

M

L

A

G

L

F

V

L

F

W

F

F

V

F

L

L

M

L

G

F

I

F

A

A

A

G

L

L

T

T

S

S

S

S

I

I

S

A

M
x
I

L

M

E

Q

V

P

P

M

V

I

S

A

Y

F

T

L

T

E

E

D

R

E

F

L

K

K

A

L

S

S

R

R

P

K

L

H

M

A

T

V

W

-

L

L

L

W

G

T

G

A

A

A

L

I

A

V

L

F

F

F

S

S

V

A

A

H

I

L

C

V

L

M

N

F

F

L

G

N

A

K

L

S

F

L

G
x
D

F

E

V

M

I
x
D

R

F

L

W

S

A

T

G

Q

T

N

I

I

G

Q

V

P

V

L

F

V

F

G

G

L

L

G

T

F

E

C

L

V

I

L

I

G

F

G

F

W

W

M

I

W

F

G

G

R

A

A

D

K

K

L

A

F

W

E

E

E

E

L

I

V

N

Q

R

G

G

S

G

P

I

E

I

L

K

A

V

G

P

S

-

V

-

F

-

W

-

R

R

I

I

W

Y

P

Y

W

Y

Y

V

V

M

R

R

I

Y

V

I

C

T

P

P

-

A

-

F

L

L

L

A

V

V

L

L

L

L

V

V

I

V

binding leucine: A18 (= A19), G20 (= G21), G22 (= G23), Y104 (= Y105), F244 (= F222), T245 (≠ S223), S247 (≠ T225), F250 (≠ G228), I350 (≠ M331)
binding (3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine: L21 (= L22), G22 (= G23), R26 (≠ G27), Y104 (= Y105), A310 (≠ S286), F311 (≠ L287), D392 (≠ G374), D395 (≠ I377)

3uspA Crystal structure of leut in heptyl-beta-d-selenoglucoside (see paper)
30% identity, 99% coverage: 2:441/445 of query aligns to 1:460/503 of 3uspA

query
sites
3uspA

R

R

E

E

H

H

F

W

G

A

S

T

R

R

F

L

G

G

F

L

I

I

M

L

A

A

A

M

A

A

G
|
G

A

N

A
|
A

V
|
V

G
|
G

L

L

G
|
G

N
|
N

I

F

W

L

G

R

F

F

P

P

T

V

Q

Q

A

A

A

A

S

E

N

N

G

G

G

G

G

G

A

A

F

F

L

M

I

I

A

P

Y

Y

L

I

V

I

L

A

V

F

M

L

M

L

L

V

A

G

F

I

P

P

M

L

L

M

V

W

M

I

E

E

V

W

A

A

I

M

G

G

R

R

Y

Y

G

G

Q

G

A

A

N

Q

P

G

V

H

D

G

S

T

V

T

R

P

K

A

L

I

G

F

R

Y

T

L

P

L

L

W

Q

R

K

N

T

R

I

F

A

A

S

K

L

I

V

L

G

G

Y

V

A

F

G

G

M

L

L

W

V

I

P

P

S

L

L

V

V

V

L

A

S

I

F

Y

Y

Y

A

V

I

Y

V

I

A

E

G

S

W

W

L

T

L

L

A

G

F

F

L

A

A

I

A
x
K

A

F

V

L

T

V

R

G

I
x
L

L

V

G

P

W

E

D

P

A

P

A

P

T

T

-

D

-

P

-

D

-

S

-

I

-

L

-

R

-

P

-

F

-

K

E

E

W

F

L

L

E

Y

A

S

F

Y

-

I

-

G

-

V

-

P

-

K

-

G

-

D

-
x
E

G

P

L
x
I

G

L

R
x
K

N
x
P

I

S

V

L

W
x
F

T

A

L
x
Y

V

I

F

V

Y

F

L

L

L

I

T

T

I

M

L

F

V

I

V

N

Q

V

A

S

-

I

-

L

-

I

-

R

G

G

V

I

R

S

R

K

G

G

I

I

E

E

R

R

W

F

S

A

A

K

R

I

L

A

M

M

P

P

A

T

L

L

F

F

V

I

L

L

-

A

-

V

F

F

L

L

L

V

L

I

F

R

F

V

Y

F

I

L

L

L

-

E

T

T

Q

P

D

N

G

G

-

T

A

A

M

A

T

D

G

G

L

L

K

N

H

F

Y

L

L

W

V

T

P

P

D

D

F

F

S

E

K

K

V

L

L

K

E

D

P

P

G

G

L

V

L

W

I

I

S

A

A

A

M

V

G

G

Q

Q

A

I

F

F

F
|
F

S
x
T

L

L

T
x
S

I

L

G

G

G
x
F

C

G

S

A

M

I

L

I

M

T

Y

Y

G

A

S

S

Y

Y

L

V

N

R

K

K

N

D

E

Q

N

D

I

I

P

V

R

L

T

S

A

G

F

L

Q

T

-

A

V

A

T

T

L

L

L
x
N

D

E

T

K

G

A

V

E

A

V

F

I

L

L

A

G

G

G

L

S

V

I

I

S

L

I

P

P

A

A

-

A

-

V

M

A

F

F

V

F

A

G

M

V

K

A

N

N

G

A

V

V

T

A

I

I

F

-

A

A

E

K

D

A

G

G

S

A

L

F

L

-

S

-

S

-

D

-

T

N

L

L

V

G

F

F

V

I

V

T

L

L

P

P

A

A

L

I

F

F

-

S

D

Q

T

T

M

A

G

G

P

-

I

-

G

G

L

T

V

F

M

L

A

G

L

F

V

L

F

W

F

F

V

F

L

L

M

L

G

F

I

F

A
|
A

A

G

L

L

T
|
T

S
|
S

S

S

I

I

S

A

M

I

L

M

E

Q

V

P

P

M

V

I

S

A

Y

F

T

L

T

E

E

D

R

E

F

L

K

K

A

L

S

S

R

R

P

K

L

H

M

A

T

V

W

-

L

L

L

W

G

T

G

A

A

A

L

I

A

V

L

F

F

F

S

S

V

A

A
x
H

I
x
L

C

V

L

M

N
x
F

F

L

G

N

A

K

L

S

F
x
L

G
x
D

F

E

V

M

I
x
D

R

F

L

W

S

A

T

G

Q

T

N

I

I

G

Q

V

P

V

L

F

V

F

G

G

L

L

G

T

F

E

C

L

V

I

L

I

G

F

G

F

W

W

M

I

W

F

G

G

R

A

A

D

K

K

L

A

F

W

E

E

E

E

L

I

V

N

Q

R

G

G

S

G

-

I

-

I

-

K

-

V

P
|
P

E

-

L

-

A

-

G

-

S

-

V

-

F

-

W

-

R

R

I

I

W
x
Y

P

Y

W

Y

Y

V

V

M

R

R

I

Y

V

I

C

T

P

P

-

A

-

F

L

L

L

A

V

V

L

L

L

L

V

V

I

V

binding heptyl 1-seleno-beta-D-glucopyranoside: K117 (≠ A118), L122 (≠ I123), E153 (vs. gap), I155 (≠ L138), K157 (≠ R140), P158 (≠ N141), F161 (≠ W144), Y163 (≠ L146), H385 (≠ A364), H385 (≠ A364), L386 (≠ I365), F389 (≠ N368), F389 (≠ N368), L394 (≠ F373), D395 (≠ G374), D398 (≠ I377), P439 (= P414), Y442 (≠ W425)
binding leucine: A18 (= A19), G20 (= G21), G22 (= G23), F247 (= F222), T248 (≠ S223), S250 (≠ T225), F253 (≠ G228)
binding sodium ion: G16 (= G17), A18 (= A19), V19 (= V20), V19 (= V20), G20 (= G21), N23 (= N24), T248 (≠ S223), N280 (≠ L254), A345 (= A323), T348 (= T326), S349 (= S327)

3gwvA Leucine transporter leut in complex with r-fluoxetine (see paper)
30% identity, 99% coverage: 2:441/445 of query aligns to 1:460/498 of 3gwvA

query
sites
3gwvA

R

R

E

E

H

H

F

W

G

A

S

T

R

R

F

L

G

G

F

L

I

I

M

L

A

A

A

M

A

A

G

G

A

N

A
|
A

V

V

G
|
G

L
|
L

G
|
G

N

N

I

F

W

L

G
x
R

F

F

P

P

T

V

Q

Q

A

A

A

A

S

E

N

N

G

G

G

G

G

G

A

A

F

F

L

M

I

I

A

P

Y

Y

L

I

V

I

L

A

V

F

M

L

M

L

L

V

A

G

F

I

P

P

M

L

L

M

V

W

M

I

E

E

V

W

A

A

I

M

G

G

R

R

Y

Y

G

G

Q

G

A

A

N

Q

P

G

V

H

D

G

S

T

V

T

R

P

K

A

L

I

G

F

R

Y

T

L

P

L

L

W

Q

R

K

N

T

R

I

F

A

A

S

K

L

I

V

L

G

G

Y

V

A

F

G

G

M

L

L

W

V

I

P

P

S

L

L

V

V

V

L

A

S

I

F

Y

Y
|
Y

A

V

I

Y

V

I

A

E

G

S

W

W

L

T

L

L

A

G

F

F

L

A

A

I

A

K

A

F

V

L

T

V

R

G

I

L

L

V

G

P

W

E

D

P

A

P

A

P

T

T

-

D

-

P

-

D

-

S

-

I

-

L

-

R

-

P

-

F

-

K

E

E

W

F

L

L

E

Y

A

S

F

Y

-

I

-

G

-

V

-

P

-

K

-

G

-

D

-

E

G

P

L

I

G

L

R

K

N

P

I

S

V

L

W

F

T

A

L

Y

V

I

F

V

Y

F

L

L

L

I

T

T

I

M

L

F

V

I

V

N

Q

V

A

S

-

I

-

L

-

I

-

R

G

G

V

I

R

S

R

K

G

G

I

I

E

E

R

R

W

F

S

A

A

K

R

I

L

A

M

M

P

P

A

T

L

L

F

F

V

I

L

L

-

A

-

V

F

F

L

L

L

V

L

I

F

R

F

V

Y

F

I

L

L

L

-

E

T

T

Q

P

D

N

G

G

-

T

A

A

M

A

T

D

G

G

L

L

K

N

H

F

Y

L

L

W

V

T

P

P

D

D

F

F

S

E

K

K

V

L

L

K

E

D

P

P

G

G

L

V

L

W

I

I

S

A

A

A

M

V

G

G

Q

Q

A

I

F

F

F
|
F

S
x
T

L

L

T
x
S

I

L

G

G

G
x
F

C

G

S

A

M

I

L

I

M

T

Y

Y

G

A

S

S

Y

Y

L

V

N

R

K

K

N

D

E

Q

N

D

I

I

P

V

R

L

T

S

A

G

F

L

Q

T

-

A

V

A

T

T

L

L

L

N

D

E

T

K

G

A

V

E

A

V

F

I

L

L

A

G

G

G

L

S

V

I

I

S

L

I

P

P

A

A

-

A

-

V

M

A

F

F

V

F

A

G

M

V

K

A

N

N

G

A

V

V

T

A

I

I

F

-

A

A

E

K

D

A

G

G

S
x
A

L
x
F

L

-

S

-

S

-

D

-

T

N

L

L

V

G

F

F

V

I

V

T

L

L

P

P

A

A

L

I

F

F

-

S

D

Q

T

T

M

A

G

G

P

-

I

-

G

G

L

T

V

F

M

L

A

G

L

F

V

L

F

W

F

F

V

F

L

L

M

L

G

F

I

F

A

A

A

G

L

L

T

T

S

S

S

S

I

I

S

A

M

I

L

M

E

Q

V

P

P

M

V

I

S

A

Y

F

T

L

T

E

E

D

R

E

F

L

K

K

A

L

S

S

R

R

P

K

L

H

M

A

T

V

W

-

L

L

L

W

G

T

G

A

A

A

L

I

A

V

L

F

F

F

S

S

V

A

A

H

I

L

C

V

L

M

N

F

F

L

G

N

A

K

L

S

F
x
L

G
x
D

F

E

V

M

I
x
D

R

F

L

W

S

A

T

G

Q

T

N

I

I

G

Q

V

P

V

L

F

V

F

G

G

L

L

G

T

F

E

C

L

V

I

L

I

G

F

G

F

W

W

M

I

W

F

G

G

R

A

A

D

K

K

L

A

F

W

E

E

E

E

L

I

V

N

Q

R

G

G

S

G

P

I

E

I

L

K

A

V

G

P

S

-

V

-

F

-

W

-

R

R

I

I

W

Y

P

Y

W

Y

Y

V

V

M

R

R

I

Y

V

I

C

T

P

P

-

A

-

F

L

L

L

A

V

V

L

L

L

L

V

V

I

V

binding leucine: A18 (= A19), G20 (= G21), G22 (= G23), Y104 (= Y105), F247 (= F222), T248 (≠ S223), S250 (≠ T225), F253 (≠ G228)
binding (3R)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine: L21 (= L22), R26 (≠ G27), A313 (≠ S286), F314 (≠ L287), L394 (≠ F373), D395 (≠ G374), D398 (≠ I377)

3f3aA Crystal structure of leut bound to l-tryptophan and sodium (see paper)
30% identity, 99% coverage: 2:441/445 of query aligns to 1:459/504 of 3f3aA

query
sites
3f3aA

R

R

E

E

H

H

F

W

G

A

S

T

R
|
R

F

L

G

G

F

L

I

I

M

L

A

A

A

M

A

A

G
|
G

A
x
N

A
|
A

V
|
V

G
|
G

L
|
L

G
|
G

N
|
N

I

F

W

L

G
x
R

F

F

P

P

T

V

Q

Q

A

A

A

A

S

E

N

N

G

G

G

G

G

G

A

A

F

F

L

M

I

I

A

P

Y

Y

L

I

V

I

L

A

V

F

M

L

M

L

L

V

A

G

F

I

P

P

M

L

L

M

V

W

M

I

E

E

V

W

A

A

I

M

G

G

R

R

Y

Y

G

G

Q

G

A

A

N

Q

P

G

V

H

D

G

S

T

V

T

R

P

K

A

L

I

G

F

R

Y

T

L

P

L

L

W

Q

R

K

N

T

R

I

F

A

A

S

K

L

I

V

L

G

G

Y

V

A

F

G

G

M

L

L

W

V

I

P

P

S

L

L

V

V

V

L

A

S

I

F

Y

Y
|
Y

A

V

I

Y

V

I

A

E

G

S

W

W

L

T

L

L

A

G

F

F

-

A

-

I

-

K

-

F

-

L

-

V

-

G

-

L

-

V

-

P

-

E

-

P

-

P

-

T

-

D

-

P

-

D

-

S

-

I

-

L

-

R

-

P

L

F

A

K

A

E

A

F

V

L

T

Y

R

S

I

Y

L

I

G

G

W

V

D

P

A

K

A

G

T

D

E

E

W

P

L

I

E

L

A

K

F

P

G

S

L

L

G

F

R

A

N

Y

I

I

V

V

W

F

T

L

L

I

V

T

F

M

Y

F

L

I

L

N

T

V

I

S

L

I

V

L

V

I

Q

R

A

-

G

G

V

I

R

S

R

K

G

G

I

I

E

E

R

R

W

F

S

A

A

K

R

I

L

A

M

M

P

P

A

T

L

L

F

F

V

I

L

L

-

A

-

V

F

F

L

L

L

V

L

I

F

R

F

V

Y

F

I

L

L

L

-

E

T

T

Q

P

D

N

G

G

-

T

A

A

M

A

T

D

G

G

L

L

K

N

H

F

Y

L

L

W

V

T

P

P

D

D

F

F

S

E

K

K

V

L

L

K

E

D

P

P

G

G

L

V

L

W

I

I

S

A

A

A

M

V

G
|
G

Q

Q

A

I

F

F

F
|
F

S
x
T

L

L

T
x
S

I

L

G

G

G
x
F

C

G

S

A

M

I

L

I

M

T

Y

Y

G

A

S

S

Y

Y

L

V

N

R

K

K

N
x
D

E
x
Q

N
x
D

I

I

P

V

R

L

T

S

A

G

F

L

Q

T

-

A

V

A

T

T

L

L

L
x
N

D

E

T

K

G

A

V

E

A

V

F

I

L

L

A

G

G

G

L

S

V

I

I

S

L

I

P

P

A

A

-

A

-

V

M

A

F

F

V
x
F

A

G

M

V

K

A

N
|
N

G

A

V

V

T
x
A

I
|
I

F

-

A

A

E

K

D
x
A

G

G

S

A

L

F

L

-

S

-

S

-

D

-

T
x
N

L

L

V

G

F

F

V

I

V

T

L

L

P

P

A

A

L

I

F

F

-

S

D

Q

T

T

M

A

G

G

P

-

I

-

G

G

L

T

V

F

M

L

A

G

L

F

V

L

F

W

F

F

V

F

L

L

M

L

G

F

I

F

A
|
A

A

G

L

L

T
|
T

S
|
S

S

S

I

I

S

A

M
x
I

L

M

E

Q

V

P

P

M

V

I

S

A

Y

F

T

L

T

E

E

D

R

E

F

L

K

K

A

L

S

S

R

R

P

K

L

H

M

A

T

V

W

-

L

L

L

W

G

T

G

A

A

A

L

I

A

V

L

F

F

F

S

S

V

A

A

H

I

L

C

V

L

M

N

F

F

L

G

N

A

K

L

S

F

L

G

D

F

E

V

M

I
x
D

R

F

L

W

S

A

T
x
G

Q
x
T

N

I

I

G

Q

V

P

V

L

F

V

F

G

G

L

L

G

T

F

E

C

L

V

I

L

I

G

F

G

F

W

W

M

I

W

F

G

G

R

A

A

D

K

K

L

A

F

W

E

E

E

E

L

I

V

N

Q

R

G
|
G

S

G

P

I

E

I

L

K

A

V

G

P

S

-

V

-

F

-

W

-

R

R

I

I

W

Y

P

Y

W

Y

Y

V

V

M

R

R

I

Y

V

I

C

T

P

P

-

A

-

F

L

L

L

A

V

V

L

L

L

L

V

V

I

V

binding sodium ion: G16 (= G17), N17 (≠ A18), A18 (= A19), V19 (= V20), V19 (= V20), G20 (= G21), N23 (= N24), T247 (≠ S223), N279 (≠ L254), A344 (= A323), T347 (= T326), S348 (= S327)
binding tryptophan: R7 (= R8), A18 (= A19), G20 (= G21), L21 (= L22), G22 (= G23), R26 (≠ G27), Y104 (= Y105), G242 (= G218), F246 (= F222), F246 (= F222), T247 (≠ S223), S249 (≠ T225), F252 (≠ G228), D265 (≠ N241), Q266 (≠ E242), D267 (≠ N243), F299 (≠ V272), N303 (= N276), A306 (≠ T279), I307 (= I280), A310 (≠ D284), N314 (≠ T292), S348 (= S327), I352 (≠ M331), D397 (≠ I377), G401 (≠ T381), T402 (≠ Q382), G432 (= G412)

3uslA Crystal structure of leut bound to l-selenomethionine in space group c2 from lipid bicelles (see paper)
30% identity, 99% coverage: 2:441/445 of query aligns to 1:459/502 of 3uslA

query
sites
3uslA

R

R

E

E

H

H

F

W

G

A

S

T

R

R

F

L

G

G

F

L

I

I

M

L

A

A

A

M

A

A

G
|
G

A
x
N

A
|
A

V
|
V

G
|
G

L

L

G
|
G

N
|
N

I

F

W

L

G

R

F

F

P

P

T

V

Q

Q

A

A

A

A

S

E

N

N

G

G

G

G

G

G

A

A

F

F

L

M

I

I

A

P

Y

Y

L

I

V

I

L

A

V

F

M

L

M

L

L

V

A

G

F

I

P

P

M

L

L

M

V

W

M

I

E

E

V

W

A

A

I

M

G

G

R

R

Y

Y

G

G

Q

G

A

A

N

Q

P

G

V

H

D

G

S

T

V

T

R

P

K

A

L

I

G

F

R

Y

T

L

P

L

L

W

Q

R

K
x
N

T
x
R

I
x
F

A

A

S

K

L

I

V

L

G

G

Y

V

A

F

G

G

M

L

L

W

V

I

P

P

S

L

L

V

V

V

L

A

S

I

F

Y

Y
|
Y

A

V

I

Y

V

I

A

E

G

S

W

W

L

T

L

L

A

G

F

F

-

A

-

I

-

K

-

F

-

L

-

V

-

G

-

L

-

V

-

P

-

E

-

P

-

P

-

T

-

D

-

P

-

D

-

S

-

I

-

L

-

R

-

P

L

F

A

K

A

E

A

F

V

L

T

Y

R

S

I

Y

L

I

G

G

W

V

D

P

A

K

A

G

T

D

E

E

W

P

L

I

E

L

A

K

F

P

G

S

L

L

G

F

R

A

N

Y

I

I

V

V

W

F

T

L

L

I

V

T

F

M

Y

F

L

I

L

N

T

V

I

S

L

I

V

L

V

I

Q

R

A

-

G

G

V

I

R

S

R

K

G

G

I

I

E

E

R

R

W

F

S

A

A

K

R

I

L

A

M

M

P

P

A

T

L

L

F

F

V

I

L

L

-

A

-

V

F

F

L

L

L

V

L

I

F

R

F

V

Y

F

I

L

L

L

-

E

T

T

Q

P

D

N

G

G

-

T

A

A

M

A

T

D

G

G

L

L

K

N

H

F

Y

L

L

W

V

T

P

P

D

D

F

F

S

E

K

K

V

L

L

K

E

D

P

P

G

G

L

V

L

W

I

I

S

A

A

A

M

V

G

G

Q

Q

A

I

F

F

F
|
F

S
x
T

L

L

T
x
S

I

L

G

G

G

F

C

G

S

A

M

I

L

I

M

T

Y

Y

G

A

S

S

Y

Y

L

V

N

R

K

K

N

D

E

Q

N

D

I

I

P

V

R

L

T

S

A

G

F

L

Q

T

-

A

V

A

T

T

L

L

L
x
N

D

E

T

K

G

A

V

E

A

V

F

I

L

L

A

G

G

G

L

S

V

I

I

S

L

I

P

P

A

A

-

A

-

V

M

A

F

F

V

F

A

G

M

V

K

A

N

N

G

A

V

V

T

A

I

I

F

-

A

A

E

K

D

A

G

G

S

A

L

F

L

-

S

-

S

-

D

-

T

N

L

L

V

G

F

F

V

I

V

T

L

L

P

P

A

A

L

I

F

F

-

S

D

Q

T

T

M

A

G

G

P

-

I

-

G

G

L

T

V

F

M

L

A

G

L

F

V

L

F

W

F

F

V

F

L

L

M

L

G

F

I

F

A
|
A

A

G

L

L

T
|
T

S
|
S

S

S

I

I

S

A

M
x
I

L

M

E

Q

V

P

P

M

V

I

S

A

Y

F

T

L

T

E

E

D

R

E

F

L

K

K

A

L

S

S

R

R

P

K

L

H

M

A

T

V

W

-

L

L

L

W

G

T

G

A

A

A

L

I

A

V

L

F

F

F

S

S

V

A

A

H

I

L

C

V

L

M

N

F

F

L

G

N

A

K

L

S

F

L

G

D

F

E

V

M

I

D

R

F

L

W

S

A

T

G

Q

T

N

I

I

G

Q

V

P

V

L

F

V

F

G

G

L

L

G

T

F

E

C

L

V

I

L

I

G

F

G

F

W

W

M

I

W

F

G

G

R

A

A

D

K

K

L

A

F

W

E

E

E

E

L

I

V

N

Q

R

G

G

S

G

P

I

E

I

L

K

A

V

G

P

S

-

V

-

F

-

W

-

R

R

I

I

W

Y

P

Y

W

Y

Y

V

V

M

R

R

I

Y

V

I

C

T

P

P

-

A

-

F

L

L

L

A

V

V

L

L

L

L

V

V

I

V

binding selenomethionine: A18 (= A19), G20 (= G21), G22 (= G23), Y104 (= Y105), F246 (= F222), T247 (≠ S223), S249 (≠ T225), S348 (= S327), I352 (≠ M331)
binding sodium ion: G16 (= G17), N17 (≠ A18), A18 (= A19), V19 (= V20), V19 (= V20), G20 (= G21), N23 (= N24), T247 (≠ S223), N279 (≠ L254), A344 (= A323), T347 (= T326), S348 (= S327)
binding phosphocholine: N83 (≠ K84), R84 (≠ T85), F85 (≠ I86)

3usgA Crystal structure of leut bound to l-leucine in space group c2 from lipid bicelles (see paper)
30% identity, 99% coverage: 2:441/445 of query aligns to 1:459/502 of 3usgA

query
sites
3usgA

R

R

E

E

H

H

F

W

G

A

S

T

R

R

F

L

G

G

F

L

I

I

M

L

A

A

A

M

A

A

G
|
G

A
x
N

A
|
A

V
|
V

G
|
G

L

L

G
|
G

N
|
N

I

F

W

L

G

R

F

F

P

P

T

V

Q

Q

A

A

A

A

S

E

N

N

G

G

G

G

G

G

A

A

F

F

L

M

I

I

A

P

Y

Y

L

I

V

I

L

A

V

F

M

L

M

L

L

V

A

G

F

I

P

P

M

L

L

M

V

W

M

I

E

E

V

W

A

A

I

M

G

G

R

R

Y

Y

G

G

Q

G

A

A

N

Q

P

G

V

H

D

G

S

T

V

T

R

P

K

A

L

I

G

F

R

Y

T

L

P

L

L

W

Q

R

K
x
N

T
x
R

I

F

A

A

S

K

L

I

V

L

G

G

Y

V

A

F

G

G

M

L

L

W

V

I

P

P

S

L

L

V

V

V

L

A

S

I

F

Y

Y

Y

A

V

I

Y

V

I

A

E

G

S

W

W

L

T

L

L

A

G

F

F

-

A

-

I

-

K

-

F

-

L

-

V

-

G

-

L

-

V

-

P

-

E

-

P

-

P

-

T

-

D

-

P

-

D

-

S

-

I

-

L

-

R

-

P

L

F

A

K

A

E

A

F

V

L

T

Y

R

S

I

Y

L

I

G

G

W

V

D

P

A

K

A

G

T

D

E

E

W

P

L

I

E

L

A

K

F

P

G

S

L

L

G

F

R

A

N

Y

I

I

V

V

W

F

T

L

L

I

V

T

F

M

Y

F

L

I

L

N

T

V

I

S

L

I

V

L

V

I

Q

R

A

-

G

G

V

I

R

S

R

K

G

G

I

I

E

E

R

R

W

F

S

A

A

K

R

I

L

A

M

M

P

P

A

T

L

L

F

F

V

I

L

L

-

A

-

V

F

F

L

L

L

V

L

I

F

R

F

V

Y

F

I

L

L

L

-

E

T

T

Q

P

D

N

G

G

-

T

A

A

M

A

T

D

G

G

L

L

K

N

H

F

Y

L

L

W

V

T

P

P

D

D

F

F

S

E

K

K

V

L

L

K

E

D

P

P

G

G

L

V

L

W

I

I

S

A

A

A

M

V

G

G

Q

Q

A

I

F

F

F
|
F

S
x
T

L

L

T
x
S

I

L

G

G

G
x
F

C

G

S

A

M

I

L

I

M

T

Y

Y

G

A

S

S

Y

Y

L

V

N

R

K

K

N

D

E

Q

N

D

I

I

P

V

R

L

T

S

A

G

F

L

Q

T

-

A

V

A

T

T

L

L

L
x
N

D

E

T

K

G

A

V

E

A

V

F

I

L

L

A

G

G

G

L

S

V

I

I

S

L

I

P

P

A

A

-

A

-

V

M

A

F

F

V

F

A

G

M

V

K

A

N

N

G

A

V

V

T

A

I

I

F

-

A

A

E

K

D

A

G

G

S

A

L

F

L

-

S

-

S

-

D

-

T

N

L

L

V

G

F

F

V

I

V

T

L

L

P

P

A

A

L

I

F

F

-

S

D

Q

T

T

M

A

G

G

P

-

I

-

G

G

L

T

V

F

M

L

A

G

L

F

V

L

F

W

F

F

V

F

L

L

M

L

G

F

I

F

A
|
A

A

G

L

L

T
|
T

S
|
S

S

S

I

I

S

A

M

I

L

M

E

Q

V

P

P

M

V

I

S

A

Y

F

T

L

T

E

E

D

R

E

F

L

K

K

A

L

S

S

R

R

P

K

L

H

M

A

T

V

W

-

L

L

L

W

G

T

G

A

A

A

L

I

A

V

L

F

F

F

S

S

V

A

A

H

I

L

C

V

L

M

N

F

F

L

G

N

A

K

L

S

F

L

G

D

F

E

V

M

I

D

R

F

L

W

S

A

T

G

Q

T

N

I

I

G

Q

V

P

V

L

F

V

F

G

G

L

L

G

T

F

E

C

L

V

I

L

I

G

F

G

F

W

W

M

I

W

F

G

G

R

A

A

D

K

K

L

A

F

W

E

E

E

E

L

I

V

N

Q

R

G

G

S

G

P

I

E

I

L

K

A

V

G

P

S

-

V

-

F

-

W

-

R

R

I

I

W

Y

P

Y

W

Y

Y

V

V

M

R

R

I

Y

V

I

C

T

P

P

-

A

-

F

L

L

L

A

V

V

L

L

L

L

V

V

I

V

binding leucine: A18 (= A19), G20 (= G21), G22 (= G23), F246 (= F222), T247 (≠ S223), S249 (≠ T225), F252 (≠ G228)
binding sodium ion: G16 (= G17), N17 (≠ A18), A18 (= A19), V19 (= V20), V19 (= V20), G20 (= G21), N23 (= N24), T247 (≠ S223), N279 (≠ L254), A344 (= A323), T347 (= T326), S348 (= S327)
binding phosphocholine: N83 (≠ K84), R84 (≠ T85)

4mm4A Crystal structure of leubat (delta13 mutant) in complex with paroxetine (see paper)
30% identity, 99% coverage: 2:441/445 of query aligns to 1:459/497 of 4mm4A

query
sites
4mm4A

R

R

E

E

H

H

F

W

G

A

S

T

R

R

F

L

G

G

F

L

I

I

M

L

A

A

A

M

A

A

G
|
G

A
x
Y

A
|
A

V
|
V

G
x
D

L

L

G

G

N
|
N

I

F

W

L

G

R

F

F

P

P

T

V

Q

Q

A

A

A

A

S

E

N

N

G

G

G

G

G

G

A

A

F

F

L

M

I

I

A

P

Y

Y

L

I

V

I

L

A

V

F

M

L

M

L

L

V

A

G

F

I

P

P

M

L

L

M

V

W

M

I

E

E

V

W

A

A

I

M

G

G

R

R

Y

Y

G

G

Q

G

A

A

N

Q

P

G

V

H

D

G

S

T

V

T

R

P

K

A

L

I

G

F

R

Y

T

L

P

L

L

W

Q

R

K

N

T

R

I

F

A

A

S

K

L

I

V

L

G

G

Y

V

A

F

G

G

M

L

L

W

V

I

P
|
P

S

L

L

V

V

V

L
x
A

S

S

F

Y

Y
|
Y

A

V

I

Y

V

I

A

E

G

S

W

W

L

T

L

L

A

G

F

F

-

A

-

I

-

K

-

F

-

L

-

V

-

G

-

L

-

V

-

P

-

E

-

P

-

P

-

T

-

D

-

P

-

D

-

S

-

I

-

L

-

R

-

P

L

F

A

K

A

E

A

F

V

L

T

Y

R

S

I

Y

L

I

G

G

W

V

D

P

A

K

A

G

T

D

E

E

W

P

L

I

E

L

A

K

F

P

G

S

L

L

G

F

R

A

N

Y

I

I

V

V

W

F

T

L

L

I

V

T

F

M

Y

F

L

I

L

N

T

V

I

S

L

I

V

L

V

I

Q

R

A

-

G

G

V

I

R

S

R

K

G

G

I

I

E

E

R

R

W

F

S

A

A

K

R

I

L

A

M

M

P

P

A

T

L

L

F

F

V

I

L

L

-

A

-

V

F

F

L

L

L

V

L

I

F

R

F

V

Y

F

I

L

L

L

-

E

T

T

Q

P

D

N

G

G

-

T

A

A

M

A

T

D

G

G

L

L

K

N

H

F

Y

L

L

W

V

T

P

P

D

D

F

F

S

E

K

K

V

L

L

K

E

D

P

P

G

G

L

V

L

W

I

I

S

A

A

A

M

V

G

G

Q

Q

A

I

F

F

F
|
F

S
|
S

L

L

T

G

I

L

G

G

G
x
F

C

G

S

V

M

L

L

I

M

T

Y

F

G

A

S

S

Y

Y

L

V

N

R

K

K

N

D

E

Q

N

D

I

I

P

V

R

L

T

S

A

G

F

L

Q

T

-

A

V

A

T

T

L

L

L
x
N

D

E

T

K

G

A

V

S

A

V

F

I

L

L

A

G

G

G

L

S

V

I

I

S

L

I

P

P

A

A

-

A

-

V

M

A

F

F

V

F

A

G

M

V

K

A

N

N

G

A

V

V

T

A

I

I

F

-

A

A

E

K

D

A

G

G

S

A

L

F

L

-

S

-

S

-

D

-

T

N

L

L

V

G

F

F

V

I

V

T

L

L

P

P

A

A

L

I

F

F

-

S

D

Q

T

T

M

A

G

G

P

-

I

-

G

G

L

T

V

F

M

L

A

G

L

F

V

L

F

W

F

F

V

F

L

L

M

L

G

F

I

F

A
|
A

A
x
G

L

L

T
|
T

S
|
S

S
|
S

I

I

S

A

M
x
G

L

M

E

Q

V

G

P

M

V

I

S

A

Y

F

T

L

T

E

E

D

R

E

F

L

K

K

A

L

S

S

R

R

P

K

L

H

M

A

T

V

W

-

L

L

L

W

G

T

G

A

A

A

L

I

A

V

L

F

F

F

S

S

V

A

A

H

I

L

C

V

L

M

N

F

F

L

G

N

A

K

L

S

F

L

G

D

F

E

V

M

I

D

R

F

L

W

S

A

T
|
T

Q

G

N

I

I

G

Q

V

P

V

L

F

V

F

G

G

L

L

G

T

F

E

C

L

V

I

L

I

G

F

G

F

W

W

M

I

W

F

G

G

R

A

A

D

K

K

L

A

F

W

E

E

E

E

L

I

V

N

Q

R

G

G

S

G

P

I

E

I

L

K

A

V

G

P

S

-

V

-

F

-

W

-

R

R

I

I

W

Y

P

Y

W

Y

Y

V

V

M

R

R

I

Y

V

I

C

T

P

P

-

A

-

F

L

L

L

A

V

V

L

L

L

L

V

V

I

V

binding Paroxetine: Y17 (≠ A18), A18 (= A19), D20 (≠ G21), P97 (= P98), A101 (≠ L102), Y104 (= Y105), F246 (= F222), F252 (≠ G228), S349 (= S328), G352 (≠ M331), T401 (= T381)
binding sodium ion: G16 (= G17), Y17 (≠ A18), A18 (= A19), V19 (= V20), D20 (≠ G21), N23 (= N24), S247 (= S223), N279 (≠ L254), A344 (= A323), G345 (≠ A324), T347 (= T326), S348 (= S327)

4mm9A Crystal structure of leubat (delta13 mutant) in complex with fluvoxamine (see paper)
30% identity, 99% coverage: 2:441/445 of query aligns to 1:459/499 of 4mm9A

query
sites
4mm9A

R

R

E

E

H

H

F

W

G

A

S

T

R

R

F

L

G

G

F

L

I

I

M

L

A

A

A

M

A

A

G
|
G

A
x
Y

A
|
A

V
|
V

G
x
D

L

L

G

G

N
|
N

I

F

W

L

G

R

F

F

P

P

T

V

Q

Q

A

A

A

A

S

E

N

N

G

G

G

G

G

G

A

A

F

F

L

M

I

I

A

P

Y

Y

L

I

V

I

L

A

V

F

M

L

M

L

L

V

A

G

F

I

P

P

M

L

L

M

V

W

M

I

E

E

V

W

A

A

I

M

G

G

R

R

Y

Y

G

G

Q

G

A

A

N

Q

P

G

V

H

D

G

S

T

V

T

R

P

K

A

L

I

G

F

R

Y

T

L

P

L

L

W

Q

R

K

N

T

R

I

F

A

A

S

K

L

I

V

L

G

G

Y

V

A

F

G

G

M

L

L

W

V

I

P

P

S

L

L

V

V
|
V

L
x
A

S

S

F

Y

Y
|
Y

A

V

I

Y

V

I

A

E

G

S

W

W

L

T

L

L

A

G

F

F

-

A

-

I

-

K

-

F

-

L

-

V

-

G

-

L

-

V

-

P

-

E

-

P

-

P

-

T

-

D

-

P

-

D

-

S

-

I

-

L

-

R

-

P

L

F

A

K

A

E

A

F

V

L

T

Y

R

S

I

Y

L

I

G

G

W

V

D

P

A

K

A

G

T

D

E

E

W

P

L

I

E

L

A

K

F

P

G

S

L

L

G

F

R

A

N

Y

I

I

V

V

W

F

T

L

L

I

V

T

F

M

Y

F

L

I

L

N

T

V

I

S

L

I

V

L

V

I

Q

R

A

-

G

G

V

I

R

S

R

K

G

G

I

I

E

E

R

R

W

F

S

A

A

K

R

I

L

A

M

M

P

P

A

T

L

L

F

F

V

I

L

L

-

A

-

V

F

F

L

L

L

V

L

I

F

R

F

V

Y

F

I

L

L

L

-

E

T

T

Q

P

D

N

G

G

-

T

A

A

M

A

T

D

G

G

L

L

K

N

H

F

Y

L

L

W

V

T

P

P

D

D

F

F

S

E

K

K

V

L

L

K

E

D

P

P

G

G

L

V

L

W

I

I

S

A

A

A

M

V

G

G

Q

Q

A

I

F

F

F
|
F

S
|
S

L

L

T

G

I

L

G

G

G
x
F

C

G

S

V

M

L

L

I

M

T

Y

F

G

A

S

S

Y

Y

L

V

N

R

K

K

N

D

E

Q

N

D

I

I

P

V

R

L

T

S

A

G

F

L

Q

T

-

A

V

A

T

T

L

L

L
x
N

D

E

T

K

G

A

V

S

A

V

F

I

L

L

A

G

G

G

L

S

V

I

I

S

L

I

P

P

A

A

-

A

-

V

M

A

F

F

V

F

A

G

M

V

K

A

N

N

G

A

V

V

T

A

I

I

F

-

A

A

E

K

D

A

G

G

S

A

L

F

L

-

S

-

S

-

D

-

T

N

L

L

V

G

F

F

V

I

V

T

L

L

P

P

A

A

L

I

F

F

-

S

D

Q

T

T

M

A

G

G

P

-

I

-

G

G

L

T

V

F

M

L

A

G

L

F

V

L

F

W

F

F

V

F

L

L

M

L

G

F

I

F

A
|
A

A

G

L

L

T
|
T

S
|
S

S

S

I

I

S

A

M
x
G

L

M

E

Q

V

G

P

M

V

I

S

A

Y

F

T

L

T

E

E

D

R

E

F

L

K

K

A

L

S

S

R

R

P

K

L

H

M

A

T

V

W

-

L

L

L

W

G

T

G

A

A

A

L

I

A

V

L

F

F

F

S

S

V

A

A

H

I

L

C

V

L

M

N

F

F

L

G

N

A

K

L

S

F

L

G

D

F

E

V

M

I

D

R

F

L

W

S

A

T

T

Q

G

N

I

I

G

Q

V

P

V

L

F

V

F

G

G

L

L

G

T

F

E

C

L

V

I

L

I

G

F

G

F

W

W

M

I

W

F

G

G

R

A

A

D

K

K

L

A

F

W

E

E

E

E

L

I

V

N

Q

R

G

G

S

G

P

I

E

I

L

K

A

V

G

P

S

-

V

-

F

-

W

-

R

R

I

I

W

Y

P

Y

W

Y

Y

V

V

M

R

R

I

Y

V

I

C

T

P

P

-

A

-

F

L

L

L

A

V

V

L

L

L

L

V

V

I

V

binding Fluvoxamine: Y17 (≠ A18), A18 (= A19), D20 (≠ G21), V100 (= V101), A101 (≠ L102), Y104 (= Y105), F246 (= F222), S247 (= S223), F252 (≠ G228), G352 (≠ M331)
binding sodium ion: G16 (= G17), Y17 (≠ A18), A18 (= A19), V19 (= V20), V19 (= V20), D20 (≠ G21), N23 (= N24), S247 (= S223), N279 (≠ L254), A344 (= A323), T347 (= T326), S348 (= S327)

4mm7A Crystal structure of leubat (delta13 mutant) in complex with desvenlafaxine (see paper)
30% identity, 99% coverage: 2:441/445 of query aligns to 1:459/499 of 4mm7A

query
sites
4mm7A

R

R

E

E

H

H

F

W

G

A

S

T

R

R

F

L

G

G

F

L

I

I

M

L

A

A

A

M

A

A

G
|
G

A
x
Y

A
|
A

V
|
V

G
x
D

L

L

G

G

N
|
N

I

F

W

L

G

R

F

F

P

P

T

V

Q

Q

A

A

A

A

S

E

N

N

G

G

G

G

G

G

A

A

F

F

L

M

I

I

A

P

Y

Y

L

I

V

I

L

A

V

F

M

L

M

L

L

V

A

G

F

I

P

P

M

L

L

M

V

W

M

I

E

E

V

W

A

A

I

M

G

G

R

R

Y

Y

G

G

Q

G

A

A

N

Q

P

G

V

H

D

G

S

T

V

T

R

P

K

A

L

I

G

F

R

Y

T

L

P

L

L

W

Q

R

K

N

T

R

I

F

A

A

S

K

L

I

V

L

G

G

Y

V

A

F

G

G

M

L

L

W

V

I

P

P

S

L

L

V

V
|
V

L

A

S

S

F

Y

Y
|
Y

A

V

I

Y

V

I

A

E

G

S

W

W

L

T

L

L

A

G

F

F

-

A

-

I

-

K

-

F

-

L

-

V

-

G

-

L

-

V

-

P

-

E

-

P

-

P

-

T

-

D

-

P

-

D

-

S

-

I

-

L

-

R

-

P

L

F

A

K

A

E

A

F

V

L

T

Y

R

S

I

Y

L

I

G

G

W

V

D

P

A

K

A

G

T

D

E

E

W

P

L

I

E

L

A

K

F

P

G

S

L

L

G

F

R

A

N

Y

I

I

V

V

W

F

T

L

L

I

V

T

F

M

Y

F

L

I

L

N

T

V

I

S

L

I

V

L

V

I

Q

R

A

-

G

G

V

I

R

S

R

K

G

G

I

I

E

E

R

R

W

F

S

A

A

K

R

I

L

A

M

M

P

P

A

T

L

L

F

F

V

I

L

L

-

A

-

V

F

F

L

L

L

V

L

I

F

R

F

V

Y

F

I

L

L

L

-

E

T

T

Q

P

D

N

G

G

-

T

A

A

M

A

T

D

G

G

L

L

K

N

H

F

Y

L

L

W

V

T

P

P

D

D

F

F

S

E

K

K

V

L

L

K

E

D

P

P

G

G

L

V

L

W

I

I

S

A

A

A

M

V

G

G

Q

Q

A

I

F

F

F
|
F

S
|
S

L

L

T

G

I

L

G

G

G
x
F

C

G

S

V

M

L

L

I

M

T

Y

F

G

A

S

S

Y

Y

L

V

N

R

K

K

N

D

E

Q

N

D

I

I

P

V

R

L

T

S

A

G

F

L

Q

T

-

A

V

A

T

T

L

L

L
x
N

D

E

T

K

G

A

V

S

A

V

F

I

L

L

A

G

G

G

L

S

V

I

I

S

L

I

P

P

A

A

-

A

-

V

M

A

F

F

V

F

A

G

M

V

K

A

N

N

G

A

V

V

T

A

I

I

F

-

A

A

E

K

D

A

G

G

S

A

L

F

L

-

S

-

S

-

D

-

T

N

L

L

V

G

F

F

V

I

V

T

L

L

P

P

A

A

L

I

F

F

-

S

D

Q

T

T

M

A

G

G

P

-

I

-

G

G

L

T

V

F

M

L

A

G

L

F

V

L

F

W

F

F

V

F

L

L

M

L

G

F

I

F

A
|
A

A

G

L

L

T
|
T

S
|
S

S

S

I

I

S

A

M

G

L

M

E

Q

V

G

P

M

V

I

S

A

Y

F

T

L

T

E

E

D

R

E

F

L

K

K

A

L

S

S

R

R

P

K

L

H

M

A

T

V

W

-

L

L

L

W

G

T

G

A

A

A

L

I

A

V

L

F

F

F

S

S

V

A

A

H

I

L

C

V

L

M

N

F

F

L

G

N

A

K

L

S

F

L

G

D

F

E

V

M

I

D

R

F

L

W

S

A

T

T

Q

G

N

I

I

G

Q

V

P

V

L

F

V

F

G

G

L

L

G

T

F

E

C

L

V

I

L

I

G

F

G

F

W

W

M

I

W

F

G

G

R

A

A

D

K

K

L

A

F

W

E

E

E

E

L

I

V

N

Q

R

G

G

S

G

P

I

E

I

L

K

A

V

G

P

S

-

V

-

F

-

W

-

R

R

I

I

W

Y

P

Y

W

Y

Y

V

V

M

R

R

I

Y

V

I

C

T

P

P

-

A

-

F

L

L

L

A

V

V

L

L

L

L

V

V

I

V

binding 4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol: Y17 (≠ A18), V100 (= V101), Y104 (= Y105), F246 (= F222), F252 (≠ G228), S348 (= S327)
binding sodium ion: G16 (= G17), Y17 (≠ A18), A18 (= A19), V19 (= V20), V19 (= V20), D20 (≠ G21), N23 (= N24), S247 (= S223), N279 (≠ L254), A344 (= A323), T347 (= T326), S348 (= S327)

4mm4B Crystal structure of leubat (delta13 mutant) in complex with paroxetine (see paper)
30% identity, 99% coverage: 2:441/445 of query aligns to 1:459/499 of 4mm4B

query
sites
4mm4B

R

R

E

E

H

H

F

W

G

A

S

T

R

R

F

L

G

G

F

L

I

I

M

L

A

A

A

M

A

A

G
|
G

A
x
Y

A
|
A

V
|
V

G
x
D

L

L

G

G

N
|
N

I

F

W

L

G

R

F

F

P

P

T

V

Q

Q

A

A

A

A

S

E

N

N

G

G

G

G

G

G

A

A

F

F

L

M

I

I

A

P

Y

Y

L

I

V

I

L

A

V

F

M

L

M

L

L

V

A

G

F

I

P

P

M

L

L

M

V

W

M

I

E

E

V

W

A

A

I

M

G

G

R

R

Y

Y

G

G

Q

G

A

A

N

Q

P

G

V

H

D

G

S

T

V

T

R

P

K

A

L

I

G

F

R

Y

T

L

P

L

L

W

Q

R

K

N

T

R

I

F

A

A

S

K

L

I

V

L

G

G

Y

V

A

F

G

G

M

L

L

W

V

I

P

P

S

L

L

V

V

V

L
x
A

S

S

F

Y

Y
|
Y

A

V

I

Y

V

I

A

E

G

S

W

W

L

T

L

L

A

G

F

F

-

A

-

I

-

K

-

F

-

L

-

V

-

G

-

L

-

V

-

P

-

E

-

P

-

P

-

T

-

D

-

P

-

D

-

S

-

I

-

L

-

R

-

P

L

F

A

K

A

E

A

F

V

L

T

Y

R

S

I

Y

L

I

G

G

W

V

D

P

A

K

A

G

T

D

E

E

W

P

L

I

E

L

A

K

F

P

G

S

L

L

G

F

R

A

N

Y

I

I

V

V

W

F

T

L

L

I

V

T

F

M

Y

F

L

I

L

N

T

V

I

S

L

I

V

L

V

I

Q

R

A

-

G

G

V

I

R

S

R

K

G

G

I

I

E

E

R

R

W

F

S

A

A

K

R

I

L

A

M

M

P

P

A

T

L

L

F

F

V

I

L

L

-

A

-

V

F

F

L

L

L

V

L

I

F

R

F

V

Y

F

I

L

L

L

-

E

T

T

Q

P

D

N

G

G

-

T

A

A

M

A

T

D

G

G

L

L

K

N

H

F

Y

L

L

W

V

T

P

P

D

D

F

F

S

E

K

K

V

L

L

K

E

D

P

P

G

G

L

V

L

W

I

I

S

A

A

A

M

V

G

G

Q

Q

A

I

F

F

F
|
F

S
|
S

L

L

T

G

I

L

G

G

G
x
F

C

G

S

V

M

L

L

I

M

T

Y

F

G

A

S

S

Y

Y

L

V

N

R

K

K

N

D

E

Q

N

D

I

I

P

V

R

L

T

S

A

G

F

L

Q

T

-

A

V

A

T

T

L

L

L
x
N

D
x
E

T

K

G

A

V
x
S

A

V

F

I

L

L

A

G

G

G

L

S

V

I

I

S

L

I

P

P

A

A

-

A

-

V

M

A

F

F

V

F

A

G

M

V

K

A

N

N

G

A

V

V

T

A

I

I

F

-

A

A

E

K

D

A

G

G

S

A

L

F

L

-

S

-

S

-

D

-

T

N

L

L

V

G

F

F

V

I

V

T

L

L

P

P

A

A

L

I

F

F

-

S

D

Q

T

T

M

A

G

G

P

-

I

-

G

G

L

T

V

F

M

L

A

G

L

F

V

L

F

W

F

F

V

F

L

L

M

L

G

F

I

F

A
|
A

A
x
G

L

L

T
|
T

S
|
S

S
|
S

I

I

S

A

M
x
G

L

M

E

Q

V

G

P

M

V

I

S

A

Y

F

T

L

T

E

E

D

R

E

F

L

K

K

A

L

S

S

R

R

P

K

L

H

M

A

T

V

W

-

L

L

L

W

G

T

G

A

A

A

L

I

A

V

L

F

F

F

S

S

V

A

A

H

I

L

C

V

L

M

N

F

F

L

G

N

A

K

L

S

F

L

G

D

F

E

V

M

I

D

R

F

L

W

S

A

T

T

Q

G

N

I

I

G

Q

V

P

V

L

F

V

F

G

G

L

L

G

T

F

E

C

L

V

I

L

I

G

F

G

F

W

W

M

I

W

F

G

G

R

A

A

D

K

K

L

A

F

W

E

E

E

E

L

I

V

N

Q

R

G

G

S

G

P

I

E

I

L

K

A

V

G

P

S

-

V

-

F

-

W

-

R

R

I

I

W

Y

P

Y

W

Y

Y

V

V

M

R

R

I

Y

V

I

C

T

P

P

-

A

-

F

L

L

L

A

V

V

L

L

L

L

V

V

I

V

binding Paroxetine: Y17 (≠ A18), A18 (= A19), D20 (≠ G21), A101 (≠ L102), Y104 (= Y105), F246 (= F222), F252 (≠ G228), S348 (= S327), S349 (= S328), G352 (≠ M331)
binding chloride ion: S247 (= S223), N279 (≠ L254), E280 (≠ D255), S283 (≠ V258)
binding sodium ion: G16 (= G17), Y17 (≠ A18), A18 (= A19), V19 (= V20), D20 (≠ G21), N23 (= N24), S247 (= S223), N279 (≠ L254), A344 (= A323), G345 (≠ A324), T347 (= T326), S348 (= S327)

4mm6A Crystal structure of leubat (delta13 mutant) in complex with (s)- duloxetine (see paper)
30% identity, 99% coverage: 2:441/445 of query aligns to 1:459/504 of 4mm6A

query
sites
4mm6A

R

R

E

E

H

H

F

W

G

A

S

T

R

R

F

L

G

G

F

L

I

I

M

L

A

A

A

M

A

A

G
|
G

A
x
Y

A
|
A

V
|
V

G
x
D

L

L

G

G

N
|
N

I

F

W

L

G

R

F

F

P

P

T

V

Q

Q

A

A

A

A

S

E

N

N

G

G

G

G

G

G

A

A

F

F

L

M

I

I

A

P

Y

Y

L

I

V

I

L

A

V

F

M

L

M

L

L

V

A

G

F

I

P

P

M

L

L

M

V

W

M

I

E

E

V

W

A

A

I

M

G

G

R

R

Y

Y

G

G

Q

G

A

A

N

Q

P

G

V

H

D

G

S

T

V

T

R

P

K

A

L

I

G

F

R

Y

T

L

P

L

L

W

Q

R

K

N

T

R

I

F

A

A

S

K

L

I

V

L

G

G

Y

V

A

F

G

G

M

L

L

W

V

I

P
|
P

S

L

L

V

V
|
V

L
x
A

S

S

F

Y

Y
|
Y

A

V

I

Y

V

I

A

E

G

S

W

W

L

T

L

L

A

G

F

F

-

A

-

I

-

K

-

F

-

L

-

V

-

G

-

L

-

V

-

P

-

E

-

P

-

P

-

T

-

D

-

P

-

D

-

S

-

I

-

L

-

R

-

P

L

F

A

K

A

E

A

F

V

L

T

Y

R

S

I

Y

L

I

G

G

W

V

D

P

A

K

A

G

T

D

E

E

W

P

L

I

E

L

A

K

F

P

G

S

L

L

G

F

R

A

N

Y

I

I

V

V

W

F

T

L

L

I

V

T

F

M

Y

F

L

I

L

N

T

V

I

S

L

I

V

L

V

I

Q

R

A

-

G

G

V

I

R

S

R

K

G

G

I

I

E

E

R

R

W

F

S

A

A

K

R

I

L

A

M

M

P

P

A

T

L

L

F

F

V

I

L

L

-

A

-

V

F

F

L

L

L

V

L

I

F

R

F

V

Y

F

I

L

L

L

-

E

T

T

Q

P

D

N

G

G

-

T

A

A

M

A

T

D

G

G

L

L

K

N

H

F

Y

L

L

W

V

T

P

P

D

D

F

F

S

E

K

K

V

L

L

K

E

D

P

P

G

G

L

V

L

W

I

I

S

A

A

A

M

V

G

G

Q

Q

A

I

F

F

F
|
F

S
|
S

L

L

T

G

I

L

G

G

G
x
F

C

G

S

V

M

L

L

I

M

T

Y

F

G

A

S

S

Y

Y

L

V

N

R

K

K

N

D

E

Q

N

D

I

I

P

V

R

L

T

S

A

G

F

L

Q

T

-

A

V

A

T

T

L

L

L
x
N

D

E

T

K

G

A

V

S

A

V

F

I

L

L

A

G

G

G

L

S

V

I

I

S

L

I

P

P

A

A

-

A

-

V

M

A

F

F

V

F

A

G

M

V

K

A

N

N

G

A

V

V

T

A

I

I

F

-

A

A

E

K

D

A

G

G

S

A

L

F

L

-

S

-

S

-

D

-

T

N

L

L

V

G

F

F

V

I

V

T

L

L

P

P

A

A

L

I

F

F

-

S

D

Q

T

T

M

A

G

G

P

-

I

-

G

G

L

T

V

F

M

L

A

G

L

F

V

L

F

W

F

F

V

F

L

L

M

L

G

F

I

F

A
|
A

A
x
G

L

L

T
|
T

S
|
S

S
|
S

I

I

S

A

M
x
G

L

M

E

Q

V

G

P

M

V

I

S

A

Y

F

T

L

T

E

E

D

R

E

F

L

K

K

A

L

S

S

R

R

P

K

L

H

M

A

T

V

W

-

L

L

L

W

G

T

G

A

A

A

L

I

A

V

L

F

F

F

S

S

V

A

A

H

I

L

C

V

L

M

N

F

F

L

G

N

A

K

L

S

F

L

G

D

F

E

V

M

I

D

R

F

L

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S

A

T
|
T

Q

G

N

I

I

G

Q

V

P

V

L

F

V

F

G

G

L

L

G

T

F

E

C

L

V

I

L

I

G

F

G

F

W

W

M

I

W

F

G

G

R

A

A

D

K

K

L

A

F

W

E

E

E

E

L

I

V

N

Q

R

G

G

S

G

-

I

-

I

-

K

-

V

P

P

E

-

L

-

A

-

G

-

S

-

V

-

F

-

W

-

R

R

I

I

W

Y

P

Y

W

Y

Y

V

V

M

R

R

I

Y

V

I

C

T

P

P

-

A

-

F

L

L

L

A

V

V

L

L

L

L

V

V

I

V

binding (3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine: Y17 (≠ A18), A18 (= A19), D20 (≠ G21), P97 (= P98), V100 (= V101), A101 (≠ L102), Y104 (= Y105), F246 (= F222), S247 (= S223), F252 (≠ G228), S349 (= S328), G352 (≠ M331), T401 (= T381)
binding sodium ion: G16 (= G17), A18 (= A19), V19 (= V20), V19 (= V20), N23 (= N24), S247 (= S223), N279 (≠ L254), A344 (= A323), G345 (≠ A324), T347 (= T326), S348 (= S327)

4mmeA Crystal structure of leubat (delta6 mutant) in complex with mazindol (see paper)
29% identity, 99% coverage: 2:441/445 of query aligns to 1:459/504 of 4mmeA

query
sites
4mmeA

R

R

E

E

H

H

F

W

G

A

S

T

R

R

F

L

G

G

F

L

I

I

M

L

A

A

A

M

A

A

G
|
G

A
x
Y

A
|
A

V
|
V

G
x
D

L

L

G

G

N
|
N

I

F

W

L

G

R

F

F

P

P

T

V

Q

Q

A

A

A

A

S

E

N

N

G

G

G

G

G

G

A

A

F

F

L

M

I

I

A

P

Y

Y

L

I

V

I

L

A

V

F

M

L

M

L

L

V

A

G

F

I

P

P

M

L

L

M

V

W

M

I

E

E

V

W

A

A

I

M

G

G

R

R

Y

Y

G

G

Q

G

A

A

N

Q

P

G

V

H

D

G

S

T

V

T

R

P

K

A

L

I

G

F

R

Y

T

L

P

L

L

W

Q

R

K

N

T

R

I

F

A

A

S

K

L

I

V

L

G

G

Y

V

A

F

G

G

M

L

L

W

V

I

P

P

S

L

L

V

V
|
V

L
x
A

S

I

F

Y

Y
|
Y

A

V

I

Y

V

I

A

E

G

S

W

W

L

T

L

L

A

G

F

F

-

A

-

I

-

K

-

F

-

L

-

V

-

G

-

L

-

V

-

P

-

E

-

P

-

P

-

T

-

D

-

P

-

D

-

S

-

I

-

L

-

R

-

P

L

F

A

K

A

E

A

F

V

L

T

Y

R

S

I

Y

L

I

G

G

W

V

D

P

A

K

A

G

T

D

E

E

W

P

L

I

E

L

A

K

F

P

G

S

L

L

G

F

R

A

N

Y

I

I

V

V

W

F

T

L

L

I

V

T

F

M

Y

F

L

I

L

N

T

V

I

S

L

I

V

L

V

I

Q

R

A

-

G

G

V

I

R

S

R

K

G

G

I

I

E

E

R

R

W

F

S

A

A

K

R

I

L

A

M

M

P

P

A

T

L

L

F

F

V

I

L

L

-

A

-

V

F

F

L

L

L

V

L

I

F

R

F

V

Y

F

I

L

L

L

-

E

T

T

Q

P

D

N

G

G

-

T

A

A

M

A

T

D

G

G

L

L

K

N

H

F

Y

L

L

W

V

T

P

P

D

D

F

F

S

E

K

K

V

L

L

K

E

D

P

P

G

G

L

V

L

W

I

I

S

A

A

A

M

V

G

G

Q

Q

A

I

F

F

F
|
F

S
|
S

L

L

T
x
G

I

L

G

G

G
x
F

C

G

S

A

M

I

L

I

M

T

Y

F

G

A

S

S

Y

Y

L

V

N

R

K

K

N

D

E

Q

N

D

I

I

P

V

R

L

T

S

A

G

F

L

Q

T

-

A

V

A

T

T

L

L

L
x
N

D

E

T

K

G

A

V

E

A

V

F

I

L

L

A

G

G

G

L

S

V

I

I

S

L

I

P

P

A

A

-

A

-

V

M

A

F

F

V

F

A

G

M

V

K

A

N

N

G

A

V

V

T

A

I

I

F

-

A

A

E

K

D

A

G

G

S

A

L

F

L

-

S

-

S

-

D

-

T

N

L

L

V

G

F

F

V

I

V

T

L

L

P

P

A

A

L

I

F

F

-

S

D

Q

T

T

M

A

G

G

P

-

I

-

G

G

L

T

V

F

M

L

A

G

L

F

V

L

F

W

F

F

V

F

L

L

M

L

G

F

I

F

A
|
A

A

G

L

L

T
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T

S
|
S

S

S

I

I

S

A

M
x
G

L

M

E

Q

V

P

P

M

V

I

S

A

Y

F

T

L

T

E

E

D

R

E

F

L

K

K

A

L

S

S

R

R

P

K

L

H

M

A

T

V

W

-

L

L

L

W

G

T

G

A

A

A

L

I

A

V

L

F

F

F

S

S

V

A

A

H

I

L

C

V

L

M

N

F

F

L

G

N

A

K

L

S

F

L

G

D

F

E

V

M

I

D

R

F

L

W

S

A

T

G

Q

T

N

I

I

G

Q

V

P

V

L

F

V

F

G

G

L

L

G

T

F

E

C

L

V

I

L

I

G

F

G

F

W

W

M

I

W

F

G

G

R

A

A

D

K

K

L

A

F

W

E

E

E

E

L

I

V

N

Q

R

G

G

S

G

-

I

-

I

-

K

-

V

P

P

E

-

L

-

A

-

G

-

S

-

V

-

F

-

W

-

R

R

I

I

W

Y

P

Y

W

Y

Y

V

V

M

R

R

I

Y

V

I

C

T

P

P

-

A

-

F

L

L

L

A

V

V

L

L

L

L

V

V

I

V

binding (5R)-5-(4-chlorophenyl)-2,5-dihydro-3H-imidazo[2,1-a]isoindol-5-ol: Y17 (≠ A18), A18 (= A19), D20 (≠ G21), V100 (= V101), A101 (≠ L102), Y104 (= Y105), F246 (= F222), G249 (≠ T225), F252 (≠ G228), S348 (= S327), G352 (≠ M331)
binding sodium ion: G16 (= G17), Y17 (≠ A18), A18 (= A19), V19 (= V20), V19 (= V20), D20 (≠ G21), D20 (≠ G21), N23 (= N24), S247 (= S223), N279 (≠ L254), A344 (= A323), T347 (= T326), S348 (= S327)

Query Sequence

>WP_104485326.1 NCBI__GCF_002936955.1:WP_104485326.1
MREHFGSRFGFIMAAAGAAVGLGNIWGFPTQAASNGGGAFLIAYLVLVMMLAFPMLVMEV
AIGRYGQANPVDSVRKLGRTPLQKTIASLVGYAGMLVPSLVLSFYAIVAGWLLAFLAAAV
TRILGWDAATEWLEAFGLGRNIVWTLVFYLLTILVVQAGVRRGIERWSARLMPALFVLFL
LLFFYILTQDGAMTGLKHYLVPDFSKVLEPGLLISAMGQAFFSLTIGGCSMLMYGSYLNK
NENIPRTAFQVTLLDTGVAFLAGLVILPAMFVAMKNGVTIFAEDGSLLSSDTLVFVVLPA
LFDTMGPIGLVMALVFFVLMGIAALTSSISMLEVPVSYTTERFKASRPLMTWLLGGALAL
FSVAICLNFGALFGFVIRLSTQNIQPLVGLGFCVLGGWMWGRAKLFEELVQGSPELAGSV
FWRIWPWYVRIVCPLLVLLVIGSSW

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