MolNFT v1 · #104815 · protein
Crystal structure of rorc in complex with a tertiary sulfonamide inverse agonist
4QM0 · Nuclear receptor ror-gamma: “Crystal structure of rorc in complex with a tertiary sulfonamide inverse agonist”. X-ray diffraction, 1 ligand (39K), 9 pockets (best druggability 0.82). MolNFT v1 #104815 on GenesisL1: 3D structure…
- PDB
- 4QM0
- Type
- protein
- Length
- 470 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nuclear receptor ror-gamma
- UniProt
- P51449
- Ligands
- 39K
- Pockets
- 9 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 70% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nuclear receptor ror-gamma | protein | 234 | 71% helix, 4% strand | P51449 |
| C | Nuclear receptor ror-gamma | protein | 236 | 69% helix, 4% strand | P51449 |
Ligands and binding sites
- 39K · N-(2-methylpropyl)-N-({5-[4-(methylsulfonyl)phenyl]thiophen-2-yl}methyl)-1-phenylmethanesulfonamide · ligand · 2 copies · chains A, C
- DMS · Dimethyl sulfoxide · additive · 2 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 347 | 0.82 | 0.91 | 36 | 39K, DMS |
| 2 | 380 | 0.82 | 0.90 | 35 | 39K, DMS |
| 3 | 320 | 0.63 | 0.79 | 37 | empty |
| 4 | 99 | 0.61 | 0.87 | 28 | empty |
| 5 | 148 | 0.51 | 0.79 | 21 | empty |
Interfaces
1 interface between chains.
- A–C · 778 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 4QM0 · Crystal structure of RORc in complex with a tertiary sulfonamide inverse 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 4QM0 · PDBe 4QM0 · UniProt P51449
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