SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing 5210989 FitnessBrowser__PV4:5210989 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)

A0A140FAN3 11-beta-hydroxysteroid dehydrogenase; 17-beta-hydroxysteroid dehydrogenase; Steroleosin; EC 1.1.1.146; EC 1.1.1.62 from Pinus massoniana (Chinese red pine) (see paper)
33% identity, 97% coverage: 2:261/268 of query aligns to 43:307/356 of A0A140FAN3

query
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A0A140FAN3

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Sites not aligning to the query:

206:356 mutation Missing: Loss of binding to plant derived cholesterol, cholest-5-en-3beta-ol.

3gmdA Structure-based design of 7-azaindole-pyrrolidines as inhibitors of 11beta-hydroxysteroid-dehydrogenase type i (see paper)
32% identity, 87% coverage: 2:233/268 of query aligns to 5:228/264 of 3gmdA

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active site: S145 (= S143), Y158 (= Y156), K162 (= K160)
binding 2-methyl-3-{(3S)-1-[(1-pyridin-2-ylcyclopropyl)carbonyl]pyrrolidin-3-yl}-1H-pyrrolo[2,3-b]pyridine: T99 (= T95), S145 (= S143), Y152 (≠ V150), Y158 (= Y156), G191 (≠ D187), L192 (≠ F188), T197 (≠ I193), A198 (≠ H194)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G16 (= G13), K19 (≠ E16), G20 (= G17), I21 (= I18), R41 (= R38), S42 (= S39), T67 (≠ D64), M68 (≠ V65), N94 (= N90), H95 (≠ N91), I96 (≠ A92), V117 (= V115), I143 (≠ V141), S145 (= S143), Y158 (= Y156), K162 (= K160), L190 (≠ P186), G191 (≠ D187), L192 (≠ F188), I193 (≠ V189), T195 (≠ S191), T197 (≠ I193)

4nmhA 11-beta-hsd1 in complex with a 3,3-di-methyl-azetidin-2-one
32% identity, 87% coverage: 2:233/268 of query aligns to 6:229/265 of 4nmhA

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active site: S101 (≠ M96), H106 (≠ D101), Q136 (≠ A133), S146 (= S143), Y159 (= Y156), K163 (= K160)
binding (4S)-4-(2-methoxyphenyl)-3,3-dimethyl-1-[3-(methylsulfonyl)phenyl]azetidin-2-one: I97 (≠ A92), S146 (= S143), Y153 (≠ V150), Y159 (= Y156), G192 (≠ D187), L193 (≠ F188), I203 (≠ L198), I207 (≠ G202)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G17 (= G13), S19 (= S15), K20 (≠ E16), I22 (= I18), A41 (= A37), R42 (= R38), S43 (= S39), M69 (≠ V65), N95 (= N90), I97 (≠ A92), I144 (≠ V141), S146 (= S143), Y159 (= Y156), K163 (= K160), L191 (≠ P186), I194 (≠ V189), T196 (≠ S191), T198 (≠ I193), A199 (≠ H194)

5qijA Crystal structure of murine 11b- hydroxysteroiddehydrogenase complexed with 2-(3-(1-(4- chlorophenyl)cyclopropyl)-[1,2,4]triazolo[4,3- a]pyridin-8- yl)propan-2-ol (see paper)
32% identity, 87% coverage: 2:233/268 of query aligns to 6:229/265 of 5qijA

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active site: S146 (= S143), Y159 (= Y156), K163 (= K160)
binding 2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin-8-yl}propan-2-ol: T100 (= T95), S101 (≠ M96), L102 (≠ W97), L147 (≠ V144), L147 (≠ V144), A148 (= A145), Q153 (≠ V150), Q153 (≠ V150), I156 (≠ R153), Y159 (= Y156), L193 (≠ F188), A199 (≠ H194), E202 (≠ A197)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G17 (= G13), S19 (= S15), G21 (= G17), I22 (= I18), R42 (= R38), S43 (= S39), T68 (≠ D64), M69 (≠ V65), N95 (= N90), H96 (≠ N91), I97 (≠ A92), I144 (≠ V141), S146 (= S143), Y159 (= Y156), K163 (= K160), L191 (≠ P186), G192 (≠ D187), I194 (≠ V189), T196 (≠ S191), T198 (≠ I193), A199 (≠ H194)

Sites not aligning to the query:

binding 2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin-8-yl}propan-2-ol: 235, 237, 252, 255, 256, 259

5pgzA Crystal structure of murine 11beta- hydroxysteroiddehydrogenase complexed with 2-[(5r,7s)-6-hydroxy-2-phenyladamantan-2-yl]-1-(3- hydroxyazetidin-1-yl)ethan-1-one (bms-816336) (see paper)
32% identity, 87% coverage: 2:233/268 of query aligns to 6:229/265 of 5pgzA

query
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V

V

L

L

T

T

A

A

R
|
R

S
|
S

Q

E

G

E

R

G

L

L

H

Q

S

K

L

V

Q

V

Q

S

E

R

L

C

S

L

S

E

I

L

A

G

S

A

V

A

P

S

P

A

L

H

V

Y

I

I

P

A

A

G

D
x
T

V
x
M

T

E

D

D

A

M

A

T

A

F

C

A

Q

E

G

Q

L

F

I

I

D

V

A

K

C

A

V

G

A

K

H

L

F

M

D

G

R

G

L

L

D

D

I

M

L

L

V

I

-

L

N
|
N

N

H

A
x
I

G

T

M

Q

T

T

M

S

W

L

S

S

R

L

F

F

D

H

E

D

L

-

E

-

D

D

L

I

S

H

I

S

L

V

E

R

R

R

V

V

M

M

Q

E

V

V

N

N

Y

F

L

L

A

S

P

Y

A

V

M

V

L

M

T

S

H

T

F

A

A

A

L

L

P

P

H

M

L

L

K

K

A

Q

S

S

R

N

G

G

Q

S

I

I

V

A

V

V

V
x
I

A

S

S
|
S

V
x
L

A

A

G

G

L

K

T

M

G

T

V
x
Q

P

P

T

M

R
x
I

S

A

G

P

Y
|
Y

S

S

A

A

S

S

K
|
K

H

F

A

A

V

L

M

D

G

G

F

F

D

S

S

T

L

I

R

R

I

T

E

E

L

L

-

Y

-

I

V

T

E

K

H

V

D

N

V

V

A

S

V

I

T

T

H

L

I

C

C

V

P
x
L

D
x
G

F
x
L

V
x
I

V

D

S
x
T

E

E

I
x
T

H
x
A

K

M

R

K

A

E

L
x
I

D

S

G

G

Q

I

G

I

N

N

P

-

L

-

G

-

K

-

S

-

P

-

M

-

Q

-

E

-

A

A

K

Q

I

A

I

S

T

P

A

K

E

E

Q

E

C

C

A

A

Q

L

M

E

M

I

L

I

P

K

A

G

I

T

A

A

G

L

R

R

K

K

active site: S146 (= S143), Y159 (= Y156), K163 (= K160)
binding 2-[(5r,7s)-6-hydroxy-2-phenyladamantan-2-yl]-1-(3-hydroxyazetidin-1-yl)ethan-1-one: S146 (= S143), L147 (≠ V144), Q153 (≠ V150), I156 (≠ R153), Y159 (= Y156), L193 (≠ F188), A199 (≠ H194), I203 (≠ L198)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G17 (= G13), S19 (= S15), K20 (≠ E16), G21 (= G17), I22 (= I18), R42 (= R38), S43 (= S39), T68 (≠ D64), M69 (≠ V65), N95 (= N90), I97 (≠ A92), I144 (≠ V141), S146 (= S143), Y159 (= Y156), K163 (= K160), L191 (≠ P186), G192 (≠ D187), I194 (≠ V189), T196 (≠ S191), T198 (≠ I193), A199 (≠ H194)

4k26A 4,4-dioxo-5,6-dihydro-[1,4,3]oxathiazines, a novel class of 11 -hsd1 inhibitors for the treatment of diabetes (see paper)
32% identity, 87% coverage: 2:233/268 of query aligns to 6:229/265 of 4k26A

query
sites
4k26A

Q

E

T

M

L

L

A

Q

D

G

K

K

V

K

V

V

I

I

I

V

T

T

G
|
G

A

A

S
|
S

E
x
K

G
|
G

I
|
I

G

G

R

R

A

E

L

M

A

A

K

Y

A

H

M

L

A

S

P

K

L

M

G

G

C

A

R

H

L

V

V

V

L

L

T

T

A
|
A

R
|
R

S
|
S

Q

E

G

E

R

G

L

L

H

Q

S

K

L

V

Q

V

Q

S

E

R

L

C

S

L

S

E

I

L

A

G

S

A

V

A

P

S

P

A

L

H

V

Y

I

I

P

A

A

G

D
x
T

V
x
M

T

E

D

D

A

M

A

T

A

F

C

A

Q

E

G

Q

L

F

I

I

D

V

A

K

C

A

V

G

A

K

H

L

F

M

D

G

R

G

L

L

D

D

I

M

L

L

V

I

-

L

N
|
N

N

H

A
x
I

G

T

M

Q

T

T

M

S

W

L

S

S

R

L

F

F

D

H

E

D

L

-

E

-

D

D

L

I

S

H

I

S

L

V

E

R

R

R

V

V

M

M

Q

E

V

V

N

N

Y

F

L

L

A

S

P

Y

A

V

M

V

L

M

T

S

H

T

F

A

A

A

L

L

P

P

H

M

L

L

K

K

A

Q

S

S

R

N

G

G

Q

S

I

I

V

A

V

V

V
x
I

A

S

S
|
S

V
x
L

A
|
A

G

G

L

K

T

M

G

T

V
x
Q

P

P

T

M

R
x
I

S

A

G

P

Y
|
Y

S

S

A

A

S

S

K
|
K

H

F

A

A

V

L

M

D

G

G

F

F

D

S

S

T

L

I

R

R

I

T

E

E

L

L

-

Y

-

I

V

T

E

K

H

V

D

N

V

V

A

S

V

I

T

T

H

L

I

C

C

V

P
x
L

D
x
G

F
x
L

V
x
I

V

D

S
x
T

E

E

I
x
T

H
x
A

K

M

R

K

A

E

L
x
I

D

S

G

G

Q

I

G

I

N

N

P

-

L

-

G

-

K

-

S

-

P

-

M

-

Q

-

E

-

A

A

K

Q

I

A

I

S

T

P

A

K

E

E

Q

E

C

C

A

A

Q

L

M

E

M

I

L

I

P

K

A

G

I

T

A

A

G

L

R

R

K

K

active site: S146 (= S143), Y159 (= Y156), K163 (= K160)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G17 (= G13), S19 (= S15), K20 (≠ E16), G21 (= G17), I22 (= I18), A41 (= A37), R42 (= R38), S43 (= S39), T68 (≠ D64), M69 (≠ V65), N95 (= N90), I97 (≠ A92), I144 (≠ V141), S146 (= S143), Y159 (= Y156), K163 (= K160), L191 (≠ P186), G192 (≠ D187), L193 (≠ F188), I194 (≠ V189), T196 (≠ S191), T198 (≠ I193), A199 (≠ H194)
binding (4aS,8aR)-N-cyclohexyl-4a,5,6,7,8,8a-hexahydro-4,1,2-benzoxathiazin-3-amine 1,1-dioxide: I97 (≠ A92), S146 (= S143), L147 (≠ V144), A148 (= A145), Q153 (≠ V150), I156 (≠ R153), Y159 (= Y156), G192 (≠ D187), I203 (≠ L198)

1y5rA The crystal structure of murine 11b-hydroxysteroid dehydrogenase complexed with corticosterone (see paper)
32% identity, 87% coverage: 2:233/268 of query aligns to 6:229/265 of 1y5rA

query
sites
1y5rA

Q

E

T

M

L

L

A

Q

D

G

K

K

V

K

V

V

I

I

I

V

T

T

G
|
G

A

A

S
|
S

E
x
K

G
|
G

I
|
I

G

G

R

R

A

E

L

M

A

A

K

Y

A

H

M

L

A

S

P

K

L

M

G

G

C

A

R

H

L

V

V

V

L

L

T

T

A

A

R
|
R

S
|
S

Q

E

G

E

R

G

L

L

H

Q

S

K

L

V

Q

V

Q

S

E

R

L

C

S

L

S

E

I

L

A

G

S

A

V

A

P

S

P

A

L

H

V

Y

I

I

P

A

A

G

D
x
T

V
x
M

T

E

D

D

A

M

A

T

A

F

C

A

Q

E

G

Q

L

F

I

I

D

V

A

K

C

A

V

G

A

K

H

L

F

M

D

G

R

G

L

L

D

D

I

M

L

L

V

I

-

L

N
|
N

N

H

A
x
I

G

T

M

Q

T

T

M

S

W

L

S

S

R

L

F

F

D

H

E

D

L

-

E

-

D

D

L

I

S

H

I

S

L

V

E

R

R

R

V

V

M

M

Q

E

V

V

N

N

Y

F

L

L

A

S

P

Y

A

V

M

V

L

M

T

S

H

T

F

A

A

A

L

L

P

P

H

M

L

L

K

K

A

Q

S

S

R

N

G

G

Q

S

I

I

V

A

V

V

V
x
I

A

S

S
|
S

V

L

A

A

G

G

L

K

T

M

G

T

V
x
Q

P

P

T

M

R

I

S

A

G

P

Y
|
Y

S

S

A

A

S

S

K
|
K

H

F

A

A

V

L

M

D

G

G

F

F

D

S

S

T

L

I

R

R

I

T

E

E

L

L

-

Y

-

I

V

T

E

K

H

V

D

N

V

V

A

S

V

I

T

T

H

L

I

C

C

V

P
x
L

D
x
G

F
x
L

V
x
I

V

D

S
x
T

E

E

I
x
T

H
x
A

K

M

R

K

A

E

L

I

D

S

G

G

Q

I

G

I

N

N

P

-

L

-

G

-

K

-

S

-

P

-

M

-

Q

-

E

-

A

A

K

Q

I

A

I

S

T

P

A

K

E

E

Q

E

C

C

A

A

Q

L

M

E

M

I

L

I

P

K

A

G

I

T

A

A

G

L

R

R

K

K

active site: S146 (= S143), Y159 (= Y156), K163 (= K160)
binding corticosterone: I97 (≠ A92), S146 (= S143), Q153 (≠ V150), Y159 (= Y156)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G17 (= G13), S19 (= S15), K20 (≠ E16), G21 (= G17), I22 (= I18), R42 (= R38), S43 (= S39), T68 (≠ D64), M69 (≠ V65), N95 (= N90), I97 (≠ A92), I144 (≠ V141), S146 (= S143), Y159 (= Y156), K163 (= K160), L191 (≠ P186), G192 (≠ D187), L193 (≠ F188), I194 (≠ V189), T196 (≠ S191), T198 (≠ I193), A199 (≠ H194)

5itvA Crystal structure of bacillus subtilis bacc dihydroanticapsin 7- dehydrogenase in complex with nadh (see paper)
30% identity, 79% coverage: 3:215/268 of query aligns to 4:214/255 of 5itvA

query
sites
5itvA

T

N

L

L

A

T

D

D

K

K

V

T

V

V

I

L

I

I

T

T

G
|
G

A

G

S

A

E
x
S

G
|
G

I
|
I

G

G

R

Y

A

A

L

A

A

V

K

Q

A

A

M

F

A

L

P

G

L

Q

G

Q

C

A

R

N

L

V

V

V

L

V

T

A

A
x
D

-
x
I

-

D

R

E

S

A

Q

Q

G

G

R

E

L

A

H

M

S

V

L

R

Q

K

Q

E

E

N

L

N

S

D

S

R

I

L

A

H

S

-

V

-

P

-

L

-

V

F

I

V

P

Q

A
x
T

D

D

V
x
I

T

T

D

D

A

E

A

A

C

C

Q

Q

G

H

L

A

I

V

D

E

A

S

C

A

V

V

A

H

H

T

F

F

D

G

R

G

L

L

D

D

I

V

L

L

V

I

N

N

N
|
N

A

A

G
|
G

M

I

T

E

M

I

W

V

S

A

R

P

F

I

D

H

E

E

L

M

E

E

D

-

L

L

S

S

I

D

L

W

E

N

R

K

V

V

M

L

Q

Q

V

V

N

N

Y

L

L

T

A

G

P

M

A

F

M

L

L

M

T

S

H

K

F

H

A

A

L

L

P

K

H

H

-

M

L

L

K

A

A

A

S

G

R

K

G

G

Q

N

I

I

V

I

V

N

V
x
T

A

C

S
|
S

V

V

A

G

G

G

L

L

T

V

G

A

V

W

P

P

T

D

R

I

S

P

G

A

Y
|
Y

S

N

A

A

S

S

K
|
K

H

G

A

G

V

V

M

L

G

Q

F

L

F

T

D

K

S

S

L

M

R

A

I

V

E

D

L

Y

V

A

E

K

H

H

D

Q

V

I

A

R

V

V

T

N

H

C

I

V

C

C

P
|
P

D
x
G

F
x
I

V
x
I

V

D

S

T

E

P

I

L

H

N

K

E

R

K

A

S

-

F

L

L

D

E

G

N

Q

N

G

E

N

G

P

T

L

L

G

E

K

E

S

I

P

K

M

K

Q

E

E

K

A

A

K

K

I

V

active site: G18 (= G17), S141 (= S143), Y154 (= Y156), K158 (= K160)
binding 1,4-dihydronicotinamide adenine dinucleotide: G14 (= G13), S17 (≠ E16), G18 (= G17), I19 (= I18), D38 (≠ A37), I39 (vs. gap), T61 (≠ A63), I63 (≠ V65), N89 (= N91), G91 (= G93), T139 (≠ V141), S141 (= S143), Y154 (= Y156), K158 (= K160), P184 (= P186), G185 (≠ D187), I186 (≠ F188), I187 (≠ V189)

4ijuB Crystal structure of 11b-hsd1 double mutant (l262r, f278e) in complex with (1s,4s)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3- yl]bicyclo[2.2.1]heptan-1-ol (see paper)
34% identity, 74% coverage: 2:200/268 of query aligns to 21:220/282 of 4ijuB

query
sites
4ijuB

Q

E

T

M

L

L

A

Q

D

G

K

K

V

K

V

V

I

I

I

V

T

T

G
|
G

A

A

S
|
S

E

K

G
|
G

I
|
I

G

G

R

R

A

E

L

M

A

A

K

Y

A

H

M

L

A

A

P

K

L

M

G

G

C

A

R

H

L

V

V

V

L

V

T

T

A
|
A

R
|
R

S
|
S

Q

K

G

E

R

T

L

L

H

Q

S

K

L

V

Q

V

Q

S

E

H

L

C

S

L

S

E

I

L

A

G

S

A

V

A

P

S

P

A

L

H

V

Y

I

I

P

A

A

G

D
x
T

V
x
M

T

E

D

D

A

M

A

T

A

F

C

A

Q

E

G

Q

L

F

I

V

D

A

A

Q

C

A

V

G

A

K

H

L

F

M

D

G

R

G

L

L

D

D

I

M

L

L

V

I

-

L

N
|
N

N

H

A
x
I

G

T

M

N

T
|
T

M

S

W

L

S

N

R

L

F

F

D

H

E

D

L

-

E

-

D

D

L

I

S

H

I

H

L

V

E

R

R

K

V

S

M

M

Q

E

V

V

N

N

Y

F

L

L

A

S

P

Y

A

V

M

V

L

L

T

T

H

V

F

A

A

A

L

L

P

P

H

M

L

L

K

K

A

Q

S

S

R

N

G

G

Q

S

I

I

V

V

V
|
V

A

S

S
|
S

V
x
L

A

A

G

G

L

K

T

V

G

A

V
x
Y

P

P

T

M

R

V

S

A

G

A

Y
|
Y

S

S

A

A

S

S

K
|
K

H

F

A

A

V

L

M

D

G

G

F

F

D

S

S

S

L

I

R

R

I

K

E

E

-

Y

-

S

L

V

V

S

E

R

H

V

D

N

V

V

A

S

V

I

T

T

H

L

I

C

C

V

P
x
L

D
x
G

F
x
L

V
x
I

V

D

S
x
T

E

E

I
x
T

H
x
A

K

M

R

K

A

A

L

V

D

S

G

G

active site: S161 (= S143), Y174 (= Y156), K178 (= K160)
binding (1s,4s)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol: T115 (= T95), S161 (= S143), L162 (≠ V144), Y168 (≠ V150), Y174 (= Y156), G207 (≠ D187), A214 (≠ H194)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G32 (= G13), S34 (= S15), G36 (= G17), I37 (= I18), A56 (= A37), R57 (= R38), S58 (= S39), T83 (≠ D64), M84 (≠ V65), N110 (= N90), I112 (≠ A92), V159 (= V141), S161 (= S143), Y174 (= Y156), K178 (= K160), L206 (≠ P186), G207 (≠ D187), L208 (≠ F188), I209 (≠ V189), T211 (≠ S191), T213 (≠ I193), A214 (≠ H194)

3fcoA Crystal structure of 11beta-hydroxysteroid dehydrogenase 1 (11b-hsd1) in complex with benzamide inhibitor (see paper)
33% identity, 75% coverage: 2:201/268 of query aligns to 10:210/267 of 3fcoA

query
sites
3fcoA

Q

E

T

M

L

L

A

Q

D

G

K

K

V

K

V

V

I

I

I

V

T

T

G
|
G

A

A

S
|
S

E
x
K

G
|
G

I
|
I

G

G

R

R

A

E

L

M

A

A

K

Y

A

H

M

L

A

A

P

K

L

M

G

G

C

A

R

H

L

V

V

V

L

V

T

T

A
|
A

R
|
R

S
|
S

Q

K

G

E

R

T

L

L

H

Q

S

K

L

V

Q

V

Q

S

E

H

L

C

S

L

S

E

I

L

A

G

S

A

V

A

P

S

P

A

L

H

V

Y

I

I

P

A

A

G

D
x
T

V
x
M

T

E

D

D

A

M

A

T

A

F

C

A

Q

E

G

Q

L

F

I

V

D

A

A

Q

C

A

V

G

A

K

H

L

F

M

D

G

R

G

L

L

D

D

I

M

L

L

V

I

-

L

N
|
N

N

H

A
x
I

G

T

M

N

T
|
T

M

S

W
x
L

S

N

R

L

F

F

D

H

E

D

L

-

E

-

D

D

L

I

S

H

I

H

L

V

E

R

R

K

V

S

M

M

Q

E

V

V

N

N

Y

F

L

L

A

S

P

Y

A

V

M

V

L

L

T

T

H

V

F

A

A

A

L

L

P

P

H

M

L

L

K

K

A

Q

S

S

R

N

G

G

Q

S

I

I

V

V

V
|
V

A
x
S

S
|
S

V

L

A

A

G

G

L

K

T

V

G

A

V

Y

P

P

T

M

R

V

S

A

G

A

Y
|
Y

S

S

A

A

S

S

K
|
K

H

F

A

A

V

L

M

D

G

G

F

F

D

S

S

S

L

I

R

R

I

K

E

E

-

Y

-

S

L

V

V

S

E

R

H

V

D

N

V

V

A

S

V

I

T

T

H

L

I

C

C

V

P
x
L

D

G

F
x
L

V
x
I

V

D

S
x
T

E

E

I
x
T

H

A

K

M

R

K

A
|
A

L

V

D

S

G

G

Q

H

active site: S150 (= S143), Y163 (= Y156), K167 (= K160)
binding N-cyclopropyl-N-(cis-4-cyclopropyl-4-hydroxycyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide: T104 (= T95), L106 (≠ W97), S150 (= S143), Y163 (= Y156), A206 (= A197)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G21 (= G13), S23 (= S15), K24 (≠ E16), G25 (= G17), I26 (= I18), A45 (= A37), R46 (= R38), S47 (= S39), T72 (≠ D64), M73 (≠ V65), N99 (= N90), I101 (≠ A92), V148 (= V141), S149 (≠ A142), S150 (= S143), Y163 (= Y156), K167 (= K160), L195 (≠ P186), L197 (≠ F188), I198 (≠ V189), T200 (≠ S191), T202 (≠ I193)

3hfgA Crystal structure of human 11-beta-hydroxysteroid-dehydrogenase bound to an sulfonyl-piperazine inhibitor (see paper)
34% identity, 74% coverage: 2:200/268 of query aligns to 5:204/258 of 3hfgA

query
sites
3hfgA

Q

E

T

M

L

L

A

Q

D

G

K

K

V

K

V

V

I

I

I

V

T

T

G
|
G

A

A

S
|
S

E

K

G
|
G

I
|
I

G

G

R

R

A

E

L

M

A

A

K

Y

A

H

M

L

A

A

P

K

L

M

G

G

C

A

R

H

L

V

V

V

L

V

T

T

A

A

R
|
R

S
|
S

Q

K

G

E

R

T

L

L

H

Q

S

K

L

V

Q

V

Q

S

E

H

L

C

S

L

S

E

I

L

A

G

S

A

V

A

P

S

P

A

L

H

V

Y

I

I

P

A

A

G

D
x
T

V
x
M

T

E

D

D

A

M

A

T

A

F

C

A

Q

E

G

Q

L

F

I

V

D

A

A

Q

C

A

V

G

A

K

H

L

F

M

D

G

R

G

L

L

D

D

I

M

L

L

V

I

-

L

N
|
N

N

H

A
x
I

G

T

M

N

T

T

M

S

W
x
L

S

N

R

L

F

F

D

H

E

D

L

-

E

-

D

D

L

I

S

H

I

H

L

V

E

R

R

K

V

S

M

M

Q

E

V

V

N

N

Y

F

L

L

A

S

P

Y

A

V

M

V

L

L

T

T

H

V

F

A

A

A

L

L

P

P

H

M

L

L

K

K

A

Q

S

S

R

N

G

G

Q

S

I

I

V

V

V
|
V

A

S

S
|
S

V
x
L

A
|
A

G

G

L

K

T

V

G

A

V
x
Y

P

P

T

M

R

V

S

A

G

A

Y
|
Y

S

S

A

A

S

S

K
|
K

H

F

A

A

V

L

M

D

G

G

F

F

D

S

S

S

L

I

R

R

I

K

E

E

-

Y

-

S

L

V

V

S

E

R

H

V

D

N

V

V

A

S

V

I

T

T

H

L

I

C

C

V

P

L

D
x
G

F

L

V
x
I

V

D

S
x
T

E

E

I
x
T

H
x
A

K

M

R

K

A
|
A

L
x
V

D

S

G

G

active site: S145 (= S143), Y158 (= Y156), K162 (= K160)
binding (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-{[3-(1H-1,2,4-triazol-1-yl)phenyl]sulfonyl}piperazine: I96 (≠ A92), L101 (≠ W97), L146 (≠ V144), A147 (= A145), Y152 (≠ V150), Y158 (= Y156), G191 (≠ D187), A201 (= A197), V202 (≠ L198)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G16 (= G13), S18 (= S15), G20 (= G17), I21 (= I18), R41 (= R38), S42 (= S39), T67 (≠ D64), M68 (≠ V65), N94 (= N90), I96 (≠ A92), V143 (= V141), S145 (= S143), Y158 (= Y156), K162 (= K160), G191 (≠ D187), I193 (≠ V189), T195 (≠ S191), T197 (≠ I193), A198 (≠ H194)

3qqpA Crystal structure of 11beta-hydroxysteroid dehydrogenase 1 (11b-hsd1) in complex with urea inhibitor (see paper)
34% identity, 74% coverage: 2:200/268 of query aligns to 11:210/270 of 3qqpA

query
sites
3qqpA

Q

E

T

M

L

L

A

Q

D

G

K

K

V

K

V

V

I

I

I

V

T

T

G
|
G

A

A

S
|
S

E
x
K

G
|
G

I
|
I

G

G

R

R

A

E

L

M

A

A

K

Y

A

H

M

L

A

A

P

K

L

M

G

G

C

A

R

H

L

V

V

V

L

V

T

T

A
|
A

R
|
R

S
|
S

Q

K

G

E

R

T

L

L

H

Q

S

K

L

V

Q

V

Q

S

E

H

L

C

S

L

S

E

I

L

A

G

S

A

V

A

P

S

P

A

L

H

V

Y

I

I

P

A

A

G

D
x
T

V
x
M

T

E

D

D

A

M

A

T

A

F

C

A

Q

E

G

Q

L

F

I

V

D

A

A

Q

C

A

V

G

A

K

H

L

F

M

D

G

R

G

L

L

D

D

I

M

L

L

V

I

-

L

N
|
N

N

H

A
x
I

G

T

M

N

T

T

M

S

W

L

S

N

R

L

F

F

D

H

E

D

L

-

E

-

D

D

L

I

S

H

I

H

L

V

E

R

R

K

V

S

M

M

Q

E

V

V

N

N

Y

F

L

L

A

S

P

Y

A

V

M

V

L

L

T

T

H

V

F

A

A

A

L

L

P

P

H

M

L

L

K

K

A

Q

S

S

R

N

G

G

Q

S

I

I

V

V

V
|
V

A

S

S
|
S

V

L

A

A

G

G

L

K

T

V

G

A

V

Y

P

P

T

M

R
x
V

S

A

G

A

Y
|
Y

S

S

A

A

S

S

K
|
K

H

F

A

A

V

L

M

D

G

G

F

F

D

S

S

S

L

I

R

R

I

K

E

E

-

Y

-

S

L

V

V

S

E

R

H

V

D

N

V

V

A

S

V

I

T

T

H

L

I

C

C

V

P
x
L

D

G

F
x
L

V
x
I

V

D

S
x
T

E

E

I
x
T

H
x
A

K

M

R

K

A

A

L

V

D

S

G

G

active site: S151 (= S143), Y164 (= Y156), K168 (= K160)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G22 (= G13), S24 (= S15), K25 (≠ E16), G26 (= G17), I27 (= I18), A46 (= A37), R47 (= R38), S48 (= S39), T73 (≠ D64), M74 (≠ V65), N100 (= N90), I102 (≠ A92), V149 (= V141), S151 (= S143), Y164 (= Y156), K168 (= K160), L196 (≠ P186), I199 (≠ V189), T201 (≠ S191), T203 (≠ I193), A204 (≠ H194)
binding 3,4-dihydroquinolin-1(2H)-yl[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone: I102 (≠ A92), S151 (= S143), V161 (≠ R153), Y164 (= Y156), L198 (≠ F188), T203 (≠ I193)

3ey4A Further studies with the 2-amino-1,3-thiazol-4(5h)-one class of 11- hydroxysteroid dehydrogenase type 1 (11-hsd1) inhibitors: reducing pregnane x receptor (pxr) activity and exploring activity in a monkey pharmacodynamic model
34% identity, 74% coverage: 2:200/268 of query aligns to 6:205/259 of 3ey4A

query
sites
3ey4A

Q

E

T

M

L

L

A

Q

D

G

K

K

V

K

V

V

I

I

I

V

T

T

G
|
G

A

A

S
|
S

E
x
K

G
|
G

I
|
I

G

G

R

R

A

E

L

M

A

A

K

Y

A

H

M

L

A

A

P

K

L

M

G

G

C

A

R

H

L

V

V

V

L

V

T

T

A
|
A

R
|
R

S

S

Q

K

G

E

R

T

L

L

H

Q

S

K

L

V

Q

V

Q

S

E

H

L

C

S

L

S

E

I

L

A

G

S

A

V

A

P

S

P

A

L

H

V

Y

I

I

P

A

A

G

D
x
T

V
x
M

T

E

D

D

A

M

A

T

A

F

C

A

Q

E

G

Q

L

F

I

V

D

A

A

Q

C

A

V

G

A

K

H

L

F

M

D

G

R

G

L

L

D

D

I

M

L

L

V

I

-

L

N
|
N

N

H

A
x
I

G

T

M

N

T
|
T

M
x
S

W

L

S

N

R

L

F

F

D

H

E

D

L

-

E

-

D

D

L

I

S

H

I

H

L

V

E

R

R

K

V

S

M

M

Q

E

V

V

N

N

Y

F

L

L

A

S

P

Y

A

V

M

V

L

L

T

T

H

V

F

A

A

A

L

L

P

P

H

M

L

L

K

K

A

Q

S

S

R

N

G

G

Q

S

I

I

V

V

V
|
V

A

S

S
|
S

V
x
L

A
|
A

G

G

L

K

T

V

G

A

V
x
Y

P

P

T

M

R

V

S

A

G

A

Y
|
Y

S

S

A

A

S

S

K
|
K

H

F

A

A

V

L

M

D

G

G

F

F

D

S

S

S

L

I

R

R

I

K

E

E

-

Y

-

S

L

V

V

S

E

R

H

V

D

N

V

V

A

S

V

I

T

T

H

L

I

C

C

V

P
x
L

D
x
G

F

L

V
x
I

V

D

S
x
T

E

E

I
x
T

H
x
A

K

M

R

K

A

A

L

V

D

S

G

G

active site: S146 (= S143), Y159 (= Y156), K163 (= K160)
binding (5S)-2-{[(1S)-1-(4-fluorophenyl)ethyl]amino}-5-(1-hydroxy-1-methylethyl)-5-methyl-1,3-thiazol-4(5H)-one: T100 (= T95), S101 (≠ M96), S146 (= S143), L147 (≠ V144), A148 (= A145), Y153 (≠ V150), Y159 (= Y156)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G17 (= G13), S19 (= S15), K20 (≠ E16), G21 (= G17), I22 (= I18), A41 (= A37), R42 (= R38), T68 (≠ D64), M69 (≠ V65), N95 (= N90), I97 (≠ A92), V144 (= V141), S146 (= S143), Y159 (= Y156), K163 (= K160), L191 (≠ P186), G192 (≠ D187), I194 (≠ V189), T196 (≠ S191), T198 (≠ I193), A199 (≠ H194)

3pdjA Crystal structure of human 11-beta-hydroxysteroid dehydrogenase 1 (11b-hsd1) in complex with 4,4-disubstituted cyclohexylbenzamide inhibitor (see paper)
34% identity, 74% coverage: 2:200/268 of query aligns to 11:210/272 of 3pdjA

query
sites
3pdjA

Q

E

T

M

L

L

A

Q

D

G

K

K

V

K

V

V

I

I

I

V

T

T

G
|
G

A

A

S
|
S

E
x
K

G
|
G

I
|
I

G

G

R

R

A

E

L

M

A

A

K

Y

A

H

M

L

A

A

P

K

L

M

G

G

C

A

R

H

L

V

V

V

L

V

T

T

A
|
A

R
|
R

S
|
S

Q

K

G

E

R

T

L

L

H

Q

S

K

L

V

Q

V

Q

S

E

H

L

C

S

L

S

E

I

L

A

G

S

A

V

A

P

S

P

A

L

H

V

Y

I

I

P

A

A

G

D
x
T

V
x
M

T

E

D

D

A

M

A

T

A

F

C

A

Q

E

G

Q

L

F

I

V

D

A

A

Q

C

A

V

G

A

K

H

L

F

M

D

G

R

G

L

L

D

D

I

M

L

L

V

I

-

L

N
|
N

N

H

A
x
I

G

T

M

N

T
|
T

M

S

W
x
L

S

N

R

L

F

F

D

H

E

D

L

-

E

-

D

D

L

I

S

H

I

H

L

V

E

R

R

K

V

S

M

M

Q

E

V

V

N

N

Y

F

L

L

A

S

P

Y

A

V

M

V

L

L

T

T

H

V

F

A

A

A

L

L

P

P

H

M

L

L

K

K

A

Q

S

S

R

N

G

G

Q

S

I

I

V

V

V
|
V

A

S

S
|
S

V

L

A

A

G

G

L

K

T

V

G

A

V
x
Y

P

P

T

M

R

V

S

A

G

A

Y
|
Y

S

S

A

A

S

S

K
|
K

H

F

A

A

V

L

M

D

G

G

F

F

D

S

S

S

L

I

R

R

I

K

E

E

-

Y

-

S

L

V

V

S

E

R

H

V

D

N

V

V

A

S

V

I

T

T

H

L

I

C

C

V

P
x
L

D
x
G

F
x
L

V
x
I

V

D

S
x
T

E

E

I
x
T

H
x
A

K

M

R

K

A
|
A

L

V

D

S

G

G

active site: S151 (= S143), Y164 (= Y156), K168 (= K160)
binding N-[trans-4-(3-amino-3-oxopropyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide: T105 (= T95), L107 (≠ W97), S151 (= S143), Y158 (≠ V150), Y164 (= Y156), G197 (≠ D187), A204 (≠ H194), A207 (= A197)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G22 (= G13), S24 (= S15), K25 (≠ E16), G26 (= G17), I27 (= I18), A46 (= A37), R47 (= R38), S48 (= S39), T73 (≠ D64), M74 (≠ V65), N100 (= N90), I102 (≠ A92), V149 (= V141), S151 (= S143), Y164 (= Y156), K168 (= K160), L196 (≠ P186), G197 (≠ D187), L198 (≠ F188), I199 (≠ V189), T201 (≠ S191), T203 (≠ I193), A204 (≠ H194)

5pgyA Crystal structure of 11beta-hsd1 double mutant (l262r, f278e) complexed with 2-[(5r,7s)-6-hydroxy-2-phenyladamantan-2-yl]-1-(3- hydroxyazetidin-1-yl)ethan-1-one (bms-816336) (see paper)
34% identity, 74% coverage: 2:200/268 of query aligns to 5:204/263 of 5pgyA

query
sites
5pgyA

Q

E

T

M

L

L

A

Q

D

G

K

K

V

K

V

V

I

I

I

V

T

T

G
|
G

A

A

S
|
S

E
x
K

G
|
G

I
|
I

G

G

R

R

A

E

L

M

A

A

K

Y

A

H

M

L

A

A

P

K

L

M

G

G

C

A

R

H

L

V

V

V

L

V

T

T

A

A

R
|
R

S
|
S

Q

K

G

E

R

T

L

L

H

Q

S

K

L

V

Q

V

Q

S

E

H

L

C

S

L

S

E

I

L

A

G

S

A

V

A

P

S

P

A

L

H

V

Y

I

I

P

A

A

G

D
x
T

V
x
M

T

E

D

D

A

M

A

T

A

F

C

A

Q

E

G

Q

L

F

I

V

D

A

A

Q

C

A

V

G

A

K

H

L

F

M

D

G

R

G

L

L

D

D

I

M

L

L

V

I

-

L

N
|
N

N

H

A
x
I

G

T

M

N

T
|
T

M

S

W

L

S

N

R

L

F

F

D

H

E

D

L

-

E

-

D

D

L

I

S

H

I

H

L

V

E

R

R

K

V

S

M

M

Q

E

V

V

N

N

Y

F

L

L

A

S

P

Y

A

V

M

V

L

L

T

T

H

V

F

A

A

A

L

L

P

P

H

M

L

L

K

K

A

Q

S

S

R

N

G

G

Q

S

I

I

V

V

V
|
V

A

S

S
|
S

V

L

A

A

G

G

L

K

T

V

G

A

V
x
Y

P

P

T

M

R
x
V

S

A

G

A

Y
|
Y

S

S

A

A

S

S

K
|
K

H

F

A

A

V

L

M

D

G

G

F

F

D

S

S

S

L

I

R

R

I

K

E

E

-

Y

-

S

L

V

V

S

E

R

H

V

D

N

V

V

A

S

V

I

T

T

H

L

I

C

C

V

P
x
L

D
x
G

F
x
L

V
x
I

V

D

S
x
T

E

E

I
x
T

H
x
A

K

M

R

K

A

A

L
x
V

D

S

G

G

active site: S145 (= S143), Y158 (= Y156), K162 (= K160)
binding 2-[(5r,7s)-6-hydroxy-2-phenyladamantan-2-yl]-1-(3-hydroxyazetidin-1-yl)ethan-1-one: I96 (≠ A92), T99 (= T95), S145 (= S143), Y152 (≠ V150), V155 (≠ R153), Y158 (= Y156), L192 (≠ F188), V202 (≠ L198)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G16 (= G13), S18 (= S15), K19 (≠ E16), G20 (= G17), I21 (= I18), R41 (= R38), S42 (= S39), T67 (≠ D64), M68 (≠ V65), N94 (= N90), I96 (≠ A92), V143 (= V141), S145 (= S143), Y158 (= Y156), K162 (= K160), L190 (≠ P186), G191 (≠ D187), L192 (≠ F188), I193 (≠ V189), T195 (≠ S191), T197 (≠ I193), A198 (≠ H194)

4ijwA Crystal structure of 11b-hsd1 double mutant (l262r, f278e) in complex with 3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2, 4]triazolo[4,3-a]pyridine (see paper)
34% identity, 74% coverage: 2:200/268 of query aligns to 5:204/263 of 4ijwA

query
sites
4ijwA

Q

E

T

M

L

L

A

Q

D

G

K

K

V

K

V

V

I

I

I

V

T

T

G
|
G

A

A

S
|
S

E
x
K

G
|
G

I
|
I

G

G

R

R

A

E

L

M

A

A

K

Y

A

H

M

L

A

A

P

K

L

M

G

G

C

A

R

H

L

V

V

V

L

V

T

T

A

A

R
|
R

S
|
S

Q

K

G

E

R

T

L

L

H

Q

S

K

L

V

Q

V

Q

S

E

H

L

C

S

L

S

E

I

L

A

G

S

A

V

A

P

S

P

A

L

H

V

Y

I

I

P

A

A

G

D
x
T

V
x
M

T

E

D

D

A

M

A

T

A

F

C

A

Q

E

G

Q

L

F

I

V

D

A

A

Q

C

A

V

G

A

K

H

L

F

M

D

G

R

G

L

L

D

D

I

M

L

L

V

I

-

L

N
|
N

N

H

A
x
I

G

T

M

N

T

T

M

S

W

L

S

N

R

L

F

F

D

H

E

D

L

-

E

-

D

D

L

I

S

H

I

H

L

V

E

R

R

K

V

S

M

M

Q

E

V

V

N

N

Y

F

L

L

A

S

P

Y

A

V

M

V

L

L

T

T

H

V

F

A

A

A

L

L

P

P

H

M

L

L

K

K

A

Q

S

S

R

N

G

G

Q

S

I

I

V

V

V
|
V

A

S

S
|
S

V

L

A

A

G

G

L

K

T

V

G

A

V
x
Y

P

P

T

M

R

V

S

A

G

A

Y
|
Y

S

S

A

A

S

S

K
|
K

H

F

A

A

V

L

M

D

G

G

F

F

D

S

S

S

L

I

R

R

I

K

E

E

-

Y

-

S

L

V

V

S

E

R

H

V

D

N

V

V

A

S

V

I

T

T

H

L

I

C

C

V

P
x
L

D
x
G

F
x
L

V
x
I

V

D

S
x
T

E

E

I
x
T

H
x
A

K

M

R

K

A

A

L

V

D

S

G

G

active site: S145 (= S143), Y158 (= Y156), K162 (= K160)
binding 3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]triazolo[4,3-a]pyridine: I96 (≠ A92), S145 (= S143), Y152 (≠ V150), Y158 (= Y156), G191 (≠ D187), L192 (≠ F188), A198 (≠ H194)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G16 (= G13), S18 (= S15), K19 (≠ E16), G20 (= G17), I21 (= I18), R41 (= R38), S42 (= S39), T67 (≠ D64), M68 (≠ V65), N94 (= N90), I96 (≠ A92), V143 (= V141), S145 (= S143), Y158 (= Y156), K162 (= K160), L190 (≠ P186), G191 (≠ D187), I193 (≠ V189), T195 (≠ S191), T197 (≠ I193), A198 (≠ H194)

5pgwA Crystal structure of 11beta-hsd1 double mutant (l262r, f278e) complexed with 2-[(1r,3s,5r,7s)-2-[4-(4-fluorophenyl)phenyl]-6- hydroxyadamantan-2-yl]-1-(3- hydroxyazetidin-1-yl)ethan-1-one (see paper)
34% identity, 74% coverage: 2:200/268 of query aligns to 5:204/259 of 5pgwA

query
sites
5pgwA

Q

E

T

M

L

L

A

Q

D

G

K

K

V

K

V

V

I

I

I

V

T

T

G
|
G

A

A

S
|
S

E
x
K

G
|
G

I
|
I

G

G

R

R

A

E

L

M

A

A

K

Y

A

H

M

L

A

A

P

K

L

M

G

G

C

A

R

H

L

V

V

V

L

V

T

T

A
|
A

R
|
R

S
|
S

Q

K

G

E

R

T

L

L

H

Q

S

K

L

V

Q

V

Q

S

E

H

L

C

S

L

S

E

I

L

A

G

S

A

V

A

P

S

P

A

L

H

V

Y

I

I

P

A

A

G

D
x
T

V
x
M

T

E

D

D

A

M

A

T

A

F

C

A

Q

E

G

Q

L

F

I

V

D

A

A

Q

C

A

V

G

A

K

H

L

F

M

D

G

R

G

L

L

D

D

I

M

L

L

V

I

-

L

N
|
N

N

H

A
x
I

G

T

M

N

T
|
T

M

S

W
x
L

S

N

R

L

F

F

D

H

E

D

L

-

E

-

D

D

L

I

S

H

I

H

L

V

E

R

R

K

V

S

M

M

Q

E

V

V

N

N

Y

F

L

L

A

S

P

Y

A

V

M

V

L

L

T

T

H

V

F

A

A

A

L

L

P

P

H

M

L

L

K

K

A

Q

S

S

R

N

G

G

Q

S

I

I

V

V

V
|
V

A

S

S
|
S

V

L

A

A

G

G

L

K

T

V

G

A

V
x
Y

P
|
P

T

M

R
x
V

S

A

G

A

Y
|
Y

S

S

A

A

S

S

K
|
K

H

F

A

A

V

L

M

D

G

G

F

F

D

S

S

S

L

I

R

R

I

K

E

E

-

Y

-

S

L

V

V

S

E

R

H

V

D

N

V

V

A

S

V

I

T

T

H

L

I

C

C

V

P
x
L

D

G

F
x
L

V
x
I

V

D

S
x
T

E

E

I
x
T

H
x
A

K

M

R

K

A

A

L
x
V

D

S

G

G

active site: S145 (= S143), Y158 (= Y156), K162 (= K160)
binding 2-[(1r,3s,5r,7s)-2-[4-(4-fluorophenyl)phenyl]-6-hydroxyadamantan-2-yl]-1-(3-hydroxyazetidin-1-yl)ethan-1-one: T99 (= T95), L101 (≠ W97), S145 (= S143), Y152 (≠ V150), P153 (= P151), V155 (≠ R153), Y158 (= Y156), A198 (≠ H194), V202 (≠ L198)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G16 (= G13), S18 (= S15), K19 (≠ E16), G20 (= G17), I21 (= I18), A40 (= A37), R41 (= R38), S42 (= S39), T67 (≠ D64), M68 (≠ V65), N94 (= N90), I96 (≠ A92), V143 (= V141), S145 (= S143), Y158 (= Y156), K162 (= K160), L190 (≠ P186), L192 (≠ F188), I193 (≠ V189), T195 (≠ S191), T197 (≠ I193), A198 (≠ H194)

3d3eA Crystal structure of human 11-beta-hydroxysteroid dehydrogenase (hsd1) in complex with benzamide inhibitor (see paper)
34% identity, 74% coverage: 2:200/268 of query aligns to 10:209/262 of 3d3eA

query
sites
3d3eA

Q

E

T

M

L

L

A

Q

D

G

K

K

V

K

V

V

I

I

I

V

T

T

G
|
G

A

A

S
|
S

E
x
K

G
|
G

I
|
I

G

G

R

R

A

E

L

M

A

A

K

Y

A

H

M

L

A

A

P

K

L

M

G

G

C

A

R

H

L

V

V

V

L

V

T

T

A

A

R
|
R

S
|
S

Q

K

G

E

R

T

L

L

H

Q

S

K

L

V

Q

V

Q

S

E

H

L

C

S

L

S

E

I

L

A

G

S

A

V

A

P

S

P

A

L

H

V

Y

I

I

P

A

A

G

D

T

V
x
M

T

E

D

D

A

M

A

T

A

F

C

A

Q

E

G

Q

L

F

I

V

D

A

A

Q

C

A

V

G

A

K

H

L

F

M

D

G

R

G

L

L

D

D

I

M

L

L

V

I

-

L

N
|
N

N

H

A
x
I

G

T

M

N

T
|
T

M

S

W
x
L

S

N

R

L

F

F

D

H

E

D

L

-

E

-

D

D

L

I

S

H

I

H

L

V

E

R

R

K

V

S

M

M

Q

E

V

V

N

N

Y

F

L

L

A

S

P

Y

A

V

M

V

L

L

T

T

H

V

F

A

A

A

L

L

P

P

H

M

L

L

K

K

A

Q

S

S

R

N

G

G

Q

S

I

I

V

V

V
|
V

A

S

S
|
S

V
x
L

A

A

G

G

L

K

T

V

G

A

V
x
Y

P

P

T
x
M

R

V

S

A

G

A

Y
|
Y

S

S

A

A

S

S

K
|
K

H

F

A

A

V

L

M

D

G

G

F

F

D

S

S

S

L

I

R

R

I

K

E

E

-

Y

-

S

L

V

V

S

E

R

H

V

D

N

V

V

A

S

V

I

T

T

H

L

I

C

C

V

P
x
L

D
x
G

F

L

V
x
I

V

D

S
x
T

E

E

I
x
T

H
x
A

K

M

R

K

A

A

L

V

D

S

G

G

active site: S150 (= S143), Y163 (= Y156), K167 (= K160)
binding N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide: T104 (= T95), L106 (≠ W97), S150 (= S143), L151 (≠ V144), Y157 (≠ V150), M159 (≠ T152), Y163 (= Y156), G196 (≠ D187), A203 (≠ H194)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G21 (= G13), S23 (= S15), K24 (≠ E16), G25 (= G17), I26 (= I18), R46 (= R38), S47 (= S39), M73 (≠ V65), N99 (= N90), I101 (≠ A92), V148 (= V141), S150 (= S143), Y163 (= Y156), K167 (= K160), L195 (≠ P186), G196 (≠ D187), I198 (≠ V189), T200 (≠ S191), T202 (≠ I193), A203 (≠ H194)

4hx5A Crystal structure of 11 beta-hsd1 in complex with sar184841 (see paper)
34% identity, 74% coverage: 2:200/268 of query aligns to 6:205/261 of 4hx5A

query
sites
4hx5A

Q

E

T

M

L

L

A

Q

D

G

K

K

V

K

V

V

I

I

I

V

T

T

G
|
G

A

A

S
|
S

E

K

G
|
G

I
|
I

G

G

R

R

A

E

L

M

A

A

K

Y

A

H

M

L

A

A

P

K

L

M

G

G

C

A

R

H

L

V

V

V

L

V

T

T

A
|
A

R
|
R

S
|
S

Q

K

G

E

R

T

L

L

H

Q

S

K

L

V

Q

V

Q

S

E

H

L

C

S

L

S

E

I

L

A

G

S

A

V

A

P

S

P

A

L

H

V

Y

I

I

P

A

A

G

D
x
T

V
x
M

T

E

D

D

A

M

A

T

A

F

C

A

Q

E

G

Q

L

F

I

V

D

A

A

Q

C

A

V

G

A

K

H

L

F

M

D

G

R

G

L

L

D

D

I

M

L

L

V

I

-

L

N
|
N

N

H

A
x
I

G

T

M

N

T

T

M

S

W

L

S

N

R

L

F

F

D

H

E

D

L

-

E

-

D

D

L

I

S

H

I

H

L

V

E

R

R

K

V

S

M

M

Q

E

V

V

N

N

Y

F

L

L

A

S

P

Y

A

V

M

V

L

L

T

T

H

V

F

A

A

A

L

L

P

P

H

M

L

L

K

K

A

Q

S

S

R

N

G

G

Q

S

I

I

V

V

V
|
V

A

S

S
|
S

V
x
L

A

A

G

G

L

K

T

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active site: S146 (= S143), Y159 (= Y156), K163 (= K160)
binding 4-[5-(4-tert-butylpiperazin-1-yl)pyridin-2-yl]-N-[(1R,2S,3S,5S,7s)-5-carbamoyltricyclo[3.3.1.1~3,7~]dec-2-yl]-3,4-dihydroquinoxaline-1(2H)-carboxamide: I97 (≠ A92), S146 (= S143), L147 (≠ V144), Y153 (≠ V150), Y159 (= Y156), G192 (≠ D187), L193 (≠ F188), T198 (≠ I193), A202 (= A197)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G17 (= G13), S19 (= S15), G21 (= G17), I22 (= I18), A41 (= A37), R42 (= R38), S43 (= S39), T68 (≠ D64), M69 (≠ V65), N95 (= N90), I97 (≠ A92), V144 (= V141), S146 (= S143), Y159 (= Y156), K163 (= K160), L191 (≠ P186), L193 (≠ F188), I194 (≠ V189), T196 (≠ S191), T198 (≠ I193), A199 (≠ H194)

Sites not aligning to the query:

binding 4-[5-(4-tert-butylpiperazin-1-yl)pyridin-2-yl]-N-[(1R,2S,3S,5S,7s)-5-carbamoyltricyclo[3.3.1.1~3,7~]dec-2-yl]-3,4-dihydroquinoxaline-1(2H)-carboxamide: 209, 237, 240, 256, 260

3oq1A Crystal structure of 11beta-hydroxysteroid dehydrogenase-1 (11b-hsd1) in complex with diarylsulfone inhibitor (see paper)
34% identity, 74% coverage: 2:200/268 of query aligns to 10:209/261 of 3oq1A

query
sites
3oq1A

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active site: S150 (= S143), Y163 (= Y156), K167 (= K160)
binding 3-(2-fluoroethyl)-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl}sulfonyl)benzonitrile: L151 (≠ V144), A152 (= A145), Y163 (= Y156), L197 (≠ F188), A203 (≠ H194), A206 (= A197)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G21 (= G13), S23 (= S15), K24 (≠ E16), I26 (= I18), A45 (= A37), R46 (= R38), S47 (= S39), M73 (≠ V65), N99 (= N90), I101 (≠ A92), V148 (= V141), S150 (= S143), Y163 (= Y156), K167 (= K160), G196 (≠ D187), I198 (≠ V189), T200 (≠ S191), T202 (≠ I193), A203 (≠ H194)

Query Sequence

>5210989 FitnessBrowser__PV4:5210989
MQTLADKVVIITGASEGIGRALAKAMAPLGCRLVLTARSQGRLHSLQQELSSIASVPPLV
IPADVTDAAACQGLIDACVAHFDRLDILVNNAGMTMWSRFDELEDLSILERVMQVNYLAP
AMLTHFALPHLKASRGQIVVVASVAGLTGVPTRSGYSASKHAVMGFFDSLRIELVEHDVA
VTHICPDFVVSEIHKRALDGQGNPLGKSPMQEAKIITAEQCAQMMLPAIAGRKRLLITST
RGRLGRWFKLIAPGLIDKIARKAIASGH

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