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CALRL_HUMAN_23_133_ECD

Calcitonin gene-related peptide type 1 receptor [G-protein coupled receptor 2 family]

Composition of the binding site

Protein chains monomer
A1 (CALRL_HUMAN):33, 38, 41, 42, 45, 70:72, 92:95, 119, 121, 122, 124, 12533, 38, 41, 42, 45, 70:72, 92:95, 119, 121, 122, 124, 125

Full PDB list

3aqf, 3n7p, 3n7r, 3n7s

Pocket contact map

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PDB.ch
   
ligand
A1
Q
3
3
R
3
8
I
4
1
M
4
2
Q
4
5
D
7
0
G
7
1
W
7
2
F
9
2
D
9
4
F
9
5
R
1
1
9
W
1
2
1
T
1
2
2
Y
1
2
4
[1]3aqf.b R11 - . . * . . . . . . . . . . .
[1]3n7p.a RDPPG37 . . . * . . . . . . . . . . .
[1]3n7p.b VRDPPG44 . . . * . . . . . . . . . . .
[1]3n7p.j none . . . * . . . . . . . . . . .
[1]3n7r.b n7r40 - . . . . . . . . . . . . . .
[1]3n7s.a 3n654 . . . . . . . . . . . . . . .
[1]3n7s.b none . . . . . . . . . . . . . . .

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
3
3
R
3
8
I
4
1
M
4
2
Q
4
5
D
7
0
G
7
1
W
7
2
F
9
2
Q
9
3
D
9
4
F
9
5
R
1
1
9
W
1
2
1
T
1
2
2
Y
1
2
4
T
1
2
5
[1]3aqf.b - . . * . . . * . . . . . . . . .
[1]3n7p.a . . . * . . . * . . . . . . . . .
[1]3n7p.b . . . * . . . * . . . . . . . . .
[1]3n7p.j . . . * . . . * . . . . . . . . .
[1]3n7r.b - . . . . . . * . . . . . . . . .
[1]3n7s.a . . . . . . . * . . . . . . . . .
[1]3n7s.b . . . . . . . * . . . . . . . . .

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
3aqf.b:R
3n7p.a:RDPPG
3n7p.b:VRDPPG
3n7p.j is apo
3n7r.b:n7r
3n7s.a:3n6
3n7s.b is apo
[1] 3aqf.b
0.1
3.2 2.9 - 0.5 0.3 -
[1] 3n7p.a 0
0
0.1 - 2.1 2.5 -
[1] 3n7p.b 0 0.1
0.1
- 2.4 2.6 -
[1] 3n7p.j 0.1 2.8 2.8
-
0.2 0.2 -
[1] 3n7r.b 0 3.0 2.4 -
0
0 -
[1] 3n7s.a 0 2.8 2.2 - 0.1
0
-
[1] 3n7s.b 0 0.1 0.1 - 2.2 2.3
-
[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
3aqf.b
3n7p.a
3n7p.b
3n7p.j
3n7r.b
3n7s.a
3n7s.b
[1] 3aqf.b
0
.06 .09 .05 .03 .05 .08
[1] 3n7p.a .06
0
.04 .05 .05 .03 .02
[1] 3n7p.b .09 .04
0
.06 .08 .06 .02
[1] 3n7p.j .05 .05 .06
0
.04 .02 .05
[1] 3n7r.b .03 .05 .08 .04
0
.02 .06
[1] 3n7s.a .05 .03 .06 .02 .02
0
.05
[1] 3n7s.b .08 .02 .02 .05 .06 .05
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 1.3 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
3aqf.b
3n7p.a
3n7p.b
3n7p.j
3n7r.b
3n7s.a
3n7s.b
[1] 3aqf.b
0
0.5 0.5 0.7 0.6 0.6 0.4
[1] 3n7p.a 0.5
0
0.5 1.8 0.4 1.7 0.5
[1] 3n7p.b 0.5 0.5
0
1.4 0.4 1.3 0.4
[1] 3n7p.j 0.7 1.8 1.4
0
0.4 0.5 1.5
[1] 3n7r.b 0.6 0.4 0.4 0.4
0
0.3 0.3
[1] 3n7s.a 0.6 1.7 1.3 0.5 0.3
0
1.4
[1] 3n7s.b 0.4 0.5 0.4 1.5 0.3 1.4
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.5 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
3aqf.b
3n7p.a
3n7p.b
3n7p.j
3n7r.b
3n7s.a
3n7s.b
[1] 3aqf.b
0
1.3 1.8 1.7 1.2 1.6 1.6
[1] 3n7p.a 1.3
0
0.8 1.7 1.0 2.6 0.7
[1] 3n7p.b 1.8 0.8
0
1.7 1.3 2.5 1.3
[1] 3n7p.j 1.7 1.7 1.7
0
1.0 1.3 1.7
[1] 3n7r.b 1.2 1.0 1.3 1.0
0
0.6 1.2
[1] 3n7s.a 1.6 2.6 2.5 1.3 0.6
0
1.6
[1] 3n7s.b 1.6 0.7 1.3 1.7 1.2 1.6
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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