MolNFT v1 · #143554 · protein
Structure of rorgt in complex with a novel inverse agonist 2
6B31 · Nuclear receptor ror-gamma: “Structure of rorgt in complex with a novel inverse agonist 2”. X-ray diffraction, 1 ligand (CFJ), 7 pockets (best druggability 0.84). MolNFT v1 #143554 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6B31
- Type
- protein
- Length
- 455 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nuclear receptor ror-gamma
- UniProt
- P51449
- Ligands
- CFJ
- Pockets
- 7 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 68% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nuclear receptor ror-gamma | protein | 228 | 71% helix, 4% strand | P51449 |
| B | Nuclear receptor ror-gamma | protein | 227 | 66% helix, 4% strand | P51449 |
Ligands and binding sites
- CFJ · (3S)-N~1~-(3-chloro-4-cyanophenyl)-N~5~-(1,3-diethyl-2, 4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)-3-methylpentanediamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 466 | 0.84 | 0.91 | 38 | CFJ |
| 2 | 449 | 0.83 | 0.89 | 34 | CFJ |
| 3 | 1135 | 0.75 | 0.77 | 76 | empty |
| 4 | 196 | 0.49 | 0.76 | 20 | empty |
| 5 | 67 | 0.38 | 0.79 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 723 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 6B31 · Structure of RORgt in complex with a novel inverse agonist 2 · 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 6B31 · PDBe 6B31 · UniProt P51449
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