MolNFT v1 · #122713 · protein
Rorgamma in complex with inverse agonist BIO399.
5IXK · Nuclear receptor ror-gamma: “Rorgamma in complex with inverse agonist BIO399.”. X-ray diffraction, 1 ligand (6EW), 8 pockets (best druggability 0.84). MolNFT v1 #122713 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5IXK
- Type
- protein
- Length
- 439 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nuclear receptor ror-gamma
- UniProt
- P51449
- Ligands
- 6EW
- 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 | 219 | 70% helix, 5% strand | P51449 |
| B | Nuclear receptor ror-gamma | protein | 220 | 71% helix, 5% strand | P51449 |
Ligands and binding sites
- 6EW · N-(5-ethyl-3,3-dimethyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-8-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide · 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 | 473 | 0.84 | 0.90 | 42 | 6EW |
| 2 | 455 | 0.83 | 0.90 | 37 | 6EW |
| 3 | 631 | 0.74 | 0.81 | 46 | empty |
| 4 | 143 | 0.43 | 0.76 | 19 | empty |
| 5 | 126 | 0.41 | 0.75 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 716 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 5IXK · RORgamma in complex with inverse agonist BIO399. · 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 5IXK · PDBe 5IXK · UniProt P51449
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