MolNFT v1 · #157783 · protein
Identification and biological evaluation of tertiary alcohol-based inverse agonists of rorgt
6NAD · Nuclear receptor ror-gamma: “Identification and biological evaluation of tertiary alcohol-based inverse agonists of rorgt”. X-ray diffraction, 1 ligand (KHY), 7 pockets (best druggability 0.82). MolNFT v1 #157783 on GenesisL1: 3D…
- PDB
- 6NAD
- 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
- KHY
- Pockets
- 7 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 68% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nuclear receptor ror-gamma | protein | 221 | 67% helix, 5% strand | P51449 |
| B | Nuclear receptor ror-gamma | protein | 215 | 68% helix, 5% strand | P51449 |
Ligands and binding sites
- KHY · (S)-(4-chloro-2-methoxy-3-{[4-(trifluoromethyl) piperidin-1-yl]methyl}quinolin-6-yl)(1,2-dimethyl-1H-imidazol-5-yl)[2-(trifluoromethyl)pyridin-4-yl]methanol · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1026 | 0.82 | 0.82 | 72 | KHY |
| 2 | 409 | 0.79 | 0.87 | 36 | KHY |
| 3 | 146 | 0.47 | 0.77 | 21 | empty |
| 4 | 62 | 0.36 | 0.78 | 14 | empty |
| 5 | 107 | 0.36 | 0.74 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 287 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 6NAD · Identification and biological evaluation of tertiary ALCOHOL-based inverse agonists of… · 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 6NAD · PDBe 6NAD · UniProt P51449
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