MolNFT v1 · #143555 · protein
Structure of rorgt in complex with a novel inverse agonist 3
6B33 · Nuclear receptor ror-gamma: “Structure of rorgt in complex with a novel inverse agonist 3”. X-ray diffraction, 1 ligand (CF7), 8 pockets (best druggability 0.81). MolNFT v1 #143555 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6B33
- Type
- protein
- Length
- 436 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nuclear receptor ror-gamma
- UniProt
- P51449
- Ligands
- CF7
- Pockets
- 8 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 71% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Nuclear receptor ror-gamma | protein | 218 | 71% helix, 5% strand | P51449 |
Ligands and binding sites
- CF7 · (2R)-N~2~-(3-chloro-4-cyanophenyl)-N~4~-[3-(cyclopropylmethyl)-2,4-dioxo-1-(propan-2-yl)-1,2,3,4-tetrahydroquinazolin-6-yl]morpholine-2,4-dicarboxamide · 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 | 515 | 0.81 | 0.87 | 39 | CF7 |
| 2 | 480 | 0.81 | 0.87 | 36 | CF7 |
| 3 | 348 | 0.52 | 0.72 | 27 | empty |
| 4 | 71 | 0.39 | 0.79 | 15 | empty |
| 5 | 54 | 0.32 | 0.77 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 129 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 6B33 · Structure of RORgt in complex with a novel inverse agonist 3 · 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 6B33 · PDBe 6B33 · UniProt P51449
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.