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CRFR2_HUMAN_3_104_ECD

Corticotropin-releasing factor receptor 2 [G-protein coupled receptor 2 family]

Composition of the binding site

Protein chains monomer
A1 (CRFR2_HUMAN):46, 47, 65, 68:71, 73, 91:93, 95, 98:100, 102, 10346, 47, 65, 68:71, 73, 91:93, 95, 98:100, 102, 103

Full PDB list

3n93, 3n95, 3n96

Pocket contact map

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PDB.ch
   
ligand
A1
Q
4
6
I
4
7
F
6
8
N
6
9
G
7
0
V
7
1
Y
7
3
K
9
2
I
9
3
Y
9
5
C
9
8
P
1
0
0
L
1
0
2
D
1
0
3
[1]3n93.a none . . . . . . . . . . . . - -
[1]3n93.b NLRAQAAANAHLMAQInh2118 . . . . . . . . . . . . . .
[1]3n95.c AAREQATTNARILARVnh2122 . . . . . . . . . . . . . -
[1]3n96.a RERAEQNRIIFDSVnh2122 . . . . . . . . . . . . . .
[1]3n96.b EQNRIIFDSVnh286 . . . . . . . . . . . . - -
[1]3n96.c SQRERAEQNRIIFDSVnh2137 . . . . . . . . . . . . . -

Legend

B backbone contact  S side chain contact  F BB + SCh
.
 no contact C covalent bond
X mutation to X * complex cases - deletion
M contact with cofactors/metals (if any)

Site contact map

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PDB.ch
A1
Q
4
6
I
4
7
P
6
5
F
6
8
N
6
9
G
7
0
V
7
1
Y
7
3
S
9
1
K
9
2
I
9
3
Y
9
5
C
9
8
E
9
9
P
1
0
0
L
1
0
2
D
1
0
3
[1]3n93.a . . . . . . . . . . . . . . . - -
[1]3n93.b . . . . . . . . . . . . . . . . *
[1]3n95.c . . . . . . . . . . . . . . . . -
[1]3n96.a . . . . . . . . . . . . . . . . *
[1]3n96.b . . . . . . . . . . . . . . . - -
[1]3n96.c . . . . . . . . . . . . . . . . -

Legend

B backbone contact  S side chain contact  F BB + SCh
.
 no contact C covalent bond
X X X X X  clash
X mutation to X * complex cases - deletion
M contact with cofactors/metals (if any)

Pocket-ligand steric compatibility

Ligands (x) vs pockets (y) colored by number of steric clashes

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pocketligand
≥10
9
8
7
6
5
4
3
2
1
0
3n93.a is apo
3n93.b:NLRAQAAANAHLMAQInh2
3n95.c:AAREQATTNARILARVnh2
3n96.a:RERAEQNRIIFDSVnh2
3n96.b:EQNRIIFDSVnh2
3n96.c:SQRERAEQNRIIFDSVnh2
[1] 3n93.a
-
0.2 0.5 0.4 0.4 0.6
[1] 3n93.b -
0
0.1 0.2 0.3 2.7
[1] 3n95.c - 0
0
0.1 0.1 0.2
[1] 3n96.a - 0.1 0.1
0
0.1 2.2
[1] 3n96.b - 0.1 0.1 0
0.1
0
[1] 3n96.c - 0.1 0.1 0.1 0.1
0.1
[Pocket-ligand steric clashes matrix]

Pocket clash dissimilarity (1 cluster)

Pockets (x) vs pockets (y) colored by ligand clash profile difference

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pocketpocket
≥1.
.9
.8
.7
.6
.5
.4
.3
.2
.1
.0
3n93.a
3n93.b
3n95.c
3n96.a
3n96.b
3n96.c
[1] 3n93.a
0
.19 .05 .16 .03 .03
[1] 3n93.b .19
0
.17 .05 .18 .18
[1] 3n95.c .05 .17
0
.15 .02 .02
[1] 3n96.a .16 .05 .15
0
.13 .14
[1] 3n96.b .03 .18 .02 .13
0
.01
[1] 3n96.c .03 .18 .02 .14 .01
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.7 Å)

Pockets (x) vs pockets (y) colored by RMSD of site residue backbone atoms

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pocketpocket
≥10 Å
9 Å
8 Å
7 Å
6 Å
5 Å
4 Å
3 Å
2 Å
1 Å
0 Å
3n93.a
3n93.b
3n95.c
3n96.a
3n96.b
3n96.c
[1] 3n93.a
0
0.5 0.4 0.4 0.4 0.4
[1] 3n93.b 0.5
0
0.4 0.8 0.4 0.5
[1] 3n95.c 0.4 0.4
0
0.7 0.3 0.4
[1] 3n96.a 0.4 0.8 0.7
0
0.1 0.4
[1] 3n96.b 0.4 0.4 0.3 0.1
0
0.1
[1] 3n96.c 0.4 0.5 0.4 0.4 0.1
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.4 Å)

Pockets (x) vs pockets (y) colored by RMSD of all site residue atoms

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pocketpocket
≥10 Å
9 Å
8 Å
7 Å
6 Å
5 Å
4 Å
3 Å
2 Å
1 Å
0 Å
3n93.a
3n93.b
3n95.c
3n96.a
3n96.b
3n96.c
[1] 3n93.a
0
1.0 0.7 0.7 0.7 0.7
[1] 3n93.b 1.0
0
0.8 1.4 0.7 0.7
[1] 3n95.c 0.7 0.8
0
1.5 0.6 0.7
[1] 3n96.a 0.7 1.4 1.5
0
0.1 1.1
[1] 3n96.b 0.7 0.7 0.6 0.1
0
0.2
[1] 3n96.c 0.7 0.7 0.7 1.1 0.2
0
[Binding site full-atom RMSD matrix]







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[ENTRY 2D visualization]

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