MolNFT v1 · #106491 · protein
Crystal structure of the human OX2 orexin receptor bound to the insomnia drug suvorexant
4S0V · Human orexin receptor type 2 fusion protein to P. abysii…: “Crystal structure of the human OX2 orexin receptor bound to the insomnia drug suvorexant”. X-ray diffraction, 2 ligands (SUV, OLA), 5 pockets (best druggability 0.83).…
- PDB
- 4S0V
- Type
- protein
- Length
- 478 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Human orexin receptor type 2 fusion protein to P. abysii glycogen synthase
- UniProt
- O43614, Q9V2J8
- Ligands
- SUV, OLA
- Pockets
- 5 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 67% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Human orexin receptor type 2 fusion protein to P. abysii glycogen synthase | protein | 478 | 67% helix, 9% strand | O43614, Q9V2J8 |
Ligands and binding sites
- SUV · [(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl) phenyl]methanone · 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
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 663 | 0.83 | 0.87 | 43 | SUV |
| 2 | 114 | 0.54 | 0.83 | 24 | empty |
| 3 | 152 | 0.45 | 0.76 | 21 | empty |
| 4 | 128 | 0.42 | 0.76 | 27 | empty |
| 5 | 54 | 0.31 | 0.76 | 12 | empty |
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 4S0V · Crystal structure of the human OX2 orexin receptor bound to the insomnia drug Suvorexant · the same entry in another collection · chain A against A, TM-score 1.00
- O43614 · AlphaFold monomer V2.0 prediction for orexin receptor type 2 (O43614) · a predicted model of the same protein · chain A against A, TM-score 0.64
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 O43614
- Every structure of UniProt Q9V2J8
- Elsewhere: RCSB PDB 4S0V · PDBe 4S0V · UniProt O43614 · UniProt Q9V2J8
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