Research workbench
Bovine sigma-2 receptor bound to roluperidone
Analyse Bovine sigma-2 receptor bound to roluperidone in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7M94
- Type
- protein
- Length
- 659 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sigma intracellular receptor 2
- UniProt
- Q3MHW7
- Ligands
- YT7
- Pockets
- 12 · best druggability 0.72
Structure
x-ray diffraction · 4 distinct chains · 77% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sigma intracellular receptor 2 | protein | 163 | 78% helix, 0% strand | Q3MHW7 |
| B | Sigma intracellular receptor 2 | protein | 165 | 76% helix, 0% strand | Q3MHW7 |
| C | Sigma intracellular receptor 2 | protein | 165 | 78% helix, 0% strand | Q3MHW7 |
| D | Sigma intracellular receptor 2 | protein | 166 | 76% helix, 0% strand | Q3MHW7 |
Ligands and binding sites
- YT7 · Roluperidone · ligand · 4 copies · chains A, B, C, D
- OLC · (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · additive · 21 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 170 | 0.72 | 0.89 | 23 | YT7 |
| 2 | 160 | 0.71 | 0.89 | 22 | YT7 |
| 3 | 177 | 0.69 | 0.87 | 23 | YT7 |
| 4 | 182 | 0.69 | 0.87 | 24 | YT7 |
| 5 | 490 | 0.61 | 0.74 | 44 | OLC |
Interfaces
3 interfaces between chains.
- C–D · 912 Ų buried · 5 hydrogen bonds · protein-protein
- A–B · 888 Ų buried · 7 hydrogen bonds · protein-protein
- B–C · 286 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
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 Q3MHW7
- Elsewhere: RCSB PDB 7M94 · PDBe 7M94 · UniProt Q3MHW7
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