MolNFT v1 · #144359 · protein
Structure of rorgt in complex with a novel inverse agonist tak-828.
6BR3 · Nuclear receptor ror-gamma: “Structure of rorgt in complex with a novel inverse agonist tak-828.”. X-ray diffraction, 1 ligand (E3V), 6 pockets (best druggability 0.77). MolNFT v1 #144359 on GenesisL1: 3D structure, binding sites…
- PDB
- 6BR3
- Type
- protein
- Length
- 429 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nuclear receptor ror-gamma
- UniProt
- P51449
- Ligands
- E3V
- Pockets
- 6 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 70% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nuclear receptor ror-gamma | protein | 216 | 71% helix, 5% strand | P51449 |
| B | Nuclear receptor ror-gamma | protein | 213 | 69% helix, 5% strand | P51449 |
Ligands and binding sites
- E3V · {cis-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-1H-inden-5-yl) carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridine-6(5H)-carbonyl]cyclobutyl}acetic acid · ligand · 2 copies · chains A, B
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 372 | 0.77 | 0.87 | 40 | E3V |
| 2 | 346 | 0.75 | 0.86 | 36 | E3V |
| 3 | 77 | 0.40 | 0.79 | 16 | empty |
| 4 | 69 | 0.38 | 0.79 | 16 | empty |
| 5 | 113 | 0.35 | 0.72 | 12 | empty |
Interfaces
1 interface between chains.
- A–B · 181 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 6BR3 · Structure of RORgt in complex with a novel inverse agonist TAK-828. · 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 6BR3 · PDBe 6BR3 · UniProt P51449
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.