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CALRL_HUMAN_23_133_3N7

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

Composition of the binding site

Protein chains monomer
A1 (CALRL_HUMAN):44, 47, 48, 51, 74:76, 84:8644, 47, 48, 51, 74:76, 84:86

Full PDB list

3aqf, 3n7p, 3n7r, 3n7s (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1
A
4
4
E
4
7
C
4
8
K
5
1
C
7
4
W
7
5
N
7
6
S
8
4
M
8
5
Q
8
6
[1]3n7p.a none . . . . . . . . * .
[1]3n7s.a none . . . . . . . . . .
[1]3n7s.b 3n726 . . . . . . . . . .

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
A
4
4
E
4
7
C
4
8
K
5
1
C
7
4
W
7
5
N
7
6
S
8
4
M
8
5
Q
8
6
[1]3n7p.a . . . . . . . . * .
[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
3n7p.a is apo
3n7s.a is apo
3n7s.b:3n7
[1] 3n7p.a
-
- 0.1
[1] 3n7s.a -
-
0.5
[1] 3n7s.b - -
0
[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
3n7p.a
3n7s.a
3n7s.b
[1] 3n7p.a
0
.06 .01
[1] 3n7s.a .06
0
.05
[1] 3n7s.b .01 .05
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.5 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
3n7p.a
3n7s.a
3n7s.b
[1] 3n7p.a
0
0.5 0.3
[1] 3n7s.a 0.5
0
0.7
[1] 3n7s.b 0.3 0.7
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.3 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
3n7p.a
3n7s.a
3n7s.b
[1] 3n7p.a
0
0.8 0.5
[1] 3n7s.a 0.8
0
1.2
[1] 3n7s.b 0.5 1.2
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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