MolNFT v1 · #165273 · protein
Crystal structure of the orexin-2 receptor in complex with HTL6641 at 2.61 a resolution
6TPN · Orexin receptor type 2,GLGA glycogen SYNTHASE,OREXIN…: “Crystal structure of the orexin-2 receptor in complex with HTL6641 at 2.61 a resolution”. X-ray diffraction, 3 ligands (OLA, NU8, NO3), 7 pockets (best druggability 0.82).…
- PDB
- 6TPN
- Type
- protein
- Length
- 510 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Orexin receptor type 2,GLGA glycogen SYNTHASE,OREXIN receptor type 2
- UniProt
- O43614, Q9V2J8
- Ligands
- OLA, NU8, NO3
- Pockets
- 7 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 64% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Orexin receptor type 2,GLGA glycogen SYNTHASE,OREXIN receptor type 2 | protein | 510 | 64% helix, 8% strand | O43614, Q9V2J8 |
Ligands and binding sites
- OLA · Oleic acid · ligand · 4 copies · chains A
- NU8 · 2-(5,6-dimethoxypyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-E][1, 2,4]thiadiazin-3-one · ligand · chains A
- NO3 · Nitrate ion · ion · 2 copies · chains A
- PG4 · Tetraethylene glycol · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 812 | 0.82 | 0.84 | 67 | NU8, PG4 |
| 2 | 191 | 0.48 | 0.75 | 25 | empty |
| 3 | 173 | 0.45 | 0.75 | 29 | empty |
| 4 | 107 | 0.41 | 0.77 | 22 | empty |
| 5 | 67 | 0.40 | 0.79 | 12 | empty |
Modifications
Observed in the structure: 1 disulfide, 1 modified (disulfide, alkylation).
Compared structures
- 6TPN · Crystal structure of the Orexin-2 receptor in complex with HTL6641 at 2.61 A resolution · 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 6TPN · PDBe 6TPN · UniProt O43614 · UniProt Q9V2J8
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