Research workbench
Crystal structure of rorc in complex with a phenyl sulfonamide agonist
Analyse Crystal structure of rorc in complex with a phenyl sulfonamide agonist in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4WPF
- Type
- protein
- Length
- 514 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nuclear receptor ror-gamma; Rhkilhrllqegsps
- UniProt
- P51449
- Ligands
- 3SN
- Pockets
- 9 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 71% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | Nuclear receptor ror-gamma | protein | 246 | 72% helix, 4% strand | P51449 |
| B, E | Rhkilhrllqegsps | protein | 11 | 64% helix, 0% strand | — |
Ligands and binding sites
- 3SN · N-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutylbenzenesulfonamide · ligand · 2 copies · chains A, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 354 | 0.83 | 0.92 | 35 | 3SN |
| 2 | 355 | 0.83 | 0.91 | 36 | 3SN |
| 3 | 940 | 0.80 | 0.82 | 79 | empty |
| 4 | 150 | 0.48 | 0.78 | 19 | empty |
| 5 | 78 | 0.39 | 0.78 | 17 | empty |
Interfaces
4 interfaces between chains.
- A–D · 556 Ų buried · 9 hydrogen bonds · protein-protein
- D–E · 536 Ų buried · 7 hydrogen bonds · protein-protein
- A–B · 529 Ų buried · 9 hydrogen bonds · protein-protein
- A–E · 59 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4WPF · Crystal structure of RORc in complex with a phenyl sulfonamide agonist · the same entry in another collection · chain A against A, TM-score 1.00
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 4WPF · PDBe 4WPF · UniProt P51449
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