Research workbench
Structure-based development of subtype-selective orexin 1 receptor antagonists
Analyse Structure-based development of subtype-selective orexin 1 receptor antagonists in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6V9S
- Type
- protein
- Length
- 503 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Orexin receptor type 1,GLGA glycogen synthase chimera
- UniProt
- O43613, Q9V2J8
- Ligands
- JHC, CLR, OLA
- Pockets
- 4 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 65% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Orexin receptor type 1,GLGA glycogen synthase chimera | protein | 503 | 65% helix, 8% strand | O43613, Q9V2J8 |
Ligands and binding sites
- JHC · [(2S)-2-[(2S)-butan-2-yl]-4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone · ligand · chains A
- CLR · Cholesterol · ligand · chains A
- OLA · Oleic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1054 | 0.82 | 0.83 | 76 | JHC |
| 2 | 168 | 0.47 | 0.76 | 26 | empty |
| 3 | 120 | 0.45 | 0.78 | 17 | empty |
| 4 | 181 | 0.45 | 0.74 | 27 | empty |
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 6V9S · Structure-based development of subtype-selective orexin 1 receptor antagonists · the same entry in another collection · chain A against A, TM-score 1.00
- O43613 · AlphaFold monomer V2.0 prediction for orexin receptor type 1 (O43613) · a predicted model of the same protein · chain A against A, TM-score 0.61
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 O43613
- Every structure of UniProt Q9V2J8
- Elsewhere: RCSB PDB 6V9S · PDBe 6V9S · UniProt O43613 · UniProt Q9V2J8
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