Research workbench
Structure of an allosteric modulator bound to the CB1 cannabinoid receptor
Analyse Structure of an allosteric modulator bound to the CB1 cannabinoid receptor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6KQI
- Type
- protein
- Length
- 473 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cannabinoid receptor 1,GLGA glycogen SYNTHASE,CANNABINOID receptor 1
- UniProt
- P21554, Q9V2J8
- Ligands
- OLA, 9GF, 9GL
- Pockets
- 8 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 65% helix, 7% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cannabinoid receptor 1,GLGA glycogen SYNTHASE,CANNABINOID receptor 1 | protein | 473 | 65% helix, 7% strand | P21554, Q9V2J8 |
Ligands and binding sites
- OLA · Oleic acid · ligand · 4 copies · chains A
- 9GF · 2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol · ligand · chains A
- 9GL · 5-chloro-3-ethyl-N-{2-[4-(piperidin-1-yl)phenyl]ethyl}-1H-indole-2-carboxamide · ligand · chains A
- OLC · (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · additive · 2 copies
- PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 258 | 0.84 | 0.95 | 33 | 9GF |
| 2 | 490 | 0.65 | 0.77 | 53 | empty |
| 3 | 63 | 0.47 | 0.83 | 16 | PEG |
| 4 | 97 | 0.41 | 0.78 | 22 | empty |
| 5 | 100 | 0.39 | 0.76 | 17 | empty |
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 6KQI · Structure of an allosteric modulator bound to the CB1 cannabinoid receptor · the same entry in another collection · chain A against A, TM-score 1.00
- P21554 · AlphaFold monomer V2.0 prediction for cannabinoid receptor 1 (P21554) · a predicted model of the same protein · chain A against A, TM-score 0.57
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P21554
- Every structure of UniProt Q9V2J8
- Elsewhere: RCSB PDB 6KQI · PDBe 6KQI · UniProt P21554 · UniProt Q9V2J8
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