MolNFT v1 · #147123 · protein
Structure of rorgt in complex with a novel inverse agonist.
6E3E · Nuclear receptor ror-gamma: “Structure of rorgt in complex with a novel inverse agonist.”. X-ray diffraction, 2 ligands (HQ7, SO4), 7 pockets (best druggability 0.76). MolNFT v1 #147123 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6E3E
- Type
- protein
- Length
- 434 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nuclear receptor ror-gamma
- UniProt
- P51449
- Ligands
- HQ7, SO4
- Pockets
- 7 · best druggability 0.76
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 | 217 | 71% helix, 5% strand | P51449 |
Ligands and binding sites
- HQ7 · 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 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
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 | 426 | 0.76 | 0.84 | 38 | HQ7 |
| 2 | 386 | 0.75 | 0.85 | 38 | HQ7 |
| 3 | 417 | 0.55 | 0.72 | 37 | SO4 |
| 4 | 80 | 0.39 | 0.78 | 16 | empty |
| 5 | 62 | 0.34 | 0.77 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 187 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 6E3E · Structure of RORgt in complex with a novel 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 6E3E · PDBe 6E3E · UniProt P51449
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