MolNFT v1 · #128540 · protein
Structural states of rorgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds
5NTQ · Nuclear receptor ror-gamma: “Structural states of rorgt: X-ray elucidation of molecular mechanisms and binding interactions for natural…”. X-ray diffraction, 1 ligand (444), 8 pockets (best druggability 0.84). MolNFT v1 #128540 on…
- PDB
- 5NTQ
- Type
- protein
- Length
- 457 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nuclear receptor ror-gamma
- UniProt
- P51449
- Ligands
- 444
- Pockets
- 8 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 72% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nuclear receptor ror-gamma | protein | 234 | 71% helix, 4% strand | P51449 |
| B | Nuclear receptor ror-gamma | protein | 223 | 73% helix, 4% strand | P51449 |
Ligands and binding sites
- 444 · N-(2,2,2-trifluoroethyl)-N-{4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl) ethyl]phenyl}benzenesulfonamide · 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 422 | 0.84 | 0.91 | 38 | 444 |
| 2 | 400 | 0.82 | 0.90 | 32 | 444 |
| 3 | 569 | 0.69 | 0.78 | 52 | empty |
| 4 | 151 | 0.57 | 0.82 | 24 | empty |
| 5 | 80 | 0.52 | 0.84 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 815 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 5NTQ · Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding… · 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 5NTQ · PDBe 5NTQ · UniProt P51449
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