MolNFT v1 · #161075 · protein
Crystal structure of human ror gamma lbd in complex with a quinoline sulfonamide inverse agonist
6Q2W · Nuclear receptor ror-gamma: “Crystal structure of human ror gamma lbd in complex with a quinoline sulfonamide inverse agonist”. X-ray diffraction, 1 ligand (HBW), 8 pockets (best druggability 0.84). MolNFT v1 #161075 on GenesisL1…
- PDB
- 6Q2W
- Type
- protein
- Length
- 441 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nuclear receptor ror-gamma
- UniProt
- P51449
- Ligands
- HBW
- Pockets
- 8 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 71% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nuclear receptor ror-gamma | protein | 221 | 71% helix, 5% strand | P51449 |
| B | Nuclear receptor ror-gamma | protein | 220 | 70% helix, 5% strand | P51449 |
Ligands and binding sites
- HBW · (2~{S})-1-[2,4-bis(chloranyl)-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-~{N}-methyl-pyrrolidine-2-carboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 434 | 0.84 | 0.91 | 40 | HBW |
| 2 | 410 | 0.84 | 0.91 | 41 | HBW |
| 3 | 130 | 0.52 | 0.81 | 22 | empty |
| 4 | 69 | 0.50 | 0.85 | 17 | empty |
| 5 | 109 | 0.47 | 0.80 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 1197 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 6Q2W · Crystal structure of human ROR gamma LBD in complex with a quinoline sulfonamide inverse… · 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 6Q2W · PDBe 6Q2W · UniProt P51449
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