MolNFT v1 · #109054 · protein
Crystal structure of rorc in complex with a benzyl sulfonamide inverse agonist
4WQP · Nuclear receptor ror-gamma: “Crystal structure of rorc in complex with a benzyl sulfonamide inverse agonist”. X-ray diffraction, 2 ligands (3SX, SO4), 10 pockets (best druggability 0.82). MolNFT v1 #109054 on GenesisL1: 3D…
- PDB
- 4WQP
- Type
- protein
- Length
- 468 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nuclear receptor ror-gamma; Val-glu-arg-leu-gln-ile-phe-gln-his-leu-his-pro-ile
- UniProt
- P51449
- Ligands
- 3SX, SO4
- Pockets
- 10 · best druggability 0.82
Structure
x-ray diffraction · 3 distinct chains · 72% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nuclear receptor ror-gamma | protein | 234 | 72% helix, 4% strand | P51449 |
| B | Nuclear receptor ror-gamma | protein | 221 | 72% helix, 5% strand | P51449 |
| P | Val-glu-arg-leu-gln-ile-phe-gln-his-leu-his-pro-ile | protein | 13 | 62% helix, 0% strand | — |
Ligands and binding sites
- 3SX · N-[4-(4-acetylpiperazin-1-yl)benzyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 367 | 0.82 | 0.91 | 37 | 3SX, SO4 |
| 2 | 380 | 0.82 | 0.90 | 39 | 3SX, SO4 |
| 3 | 293 | 0.66 | 0.82 | 44 | empty |
| 4 | 193 | 0.57 | 0.80 | 22 | empty |
| 5 | 272 | 0.56 | 0.77 | 22 | empty |
Interfaces
3 interfaces between chains.
- B–P · 636 Ų buried · 6 hydrogen bonds · protein-protein
- A–P · 590 Ų buried · 1 hydrogen bond · protein-protein
- A–B · 289 Ų buried · 0 hydrogen bonds · protein-protein
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 P51449
- Elsewhere: RCSB PDB 4WQP · PDBe 4WQP · UniProt P51449
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