MolNFT v1 · #137969 · protein
Structure of rorgt bound to a tertiary alcohol
5W4R · Nuclear receptor ror-gamma: “Structure of rorgt bound to a tertiary alcohol”. X-ray diffraction, 1 ligand (9WD), 7 pockets (best druggability 0.77). MolNFT v1 #137969 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5W4R
- Type
- protein
- Length
- 431 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nuclear receptor ror-gamma
- UniProt
- P51449
- Ligands
- 9WD
- Pockets
- 7 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 65% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nuclear receptor ror-gamma | protein | 214 | 66% helix, 5% strand | P51449 |
| B | Nuclear receptor ror-gamma | protein | 217 | 63% helix, 5% strand | P51449 |
Ligands and binding sites
- 9WD · 1-{4-[(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl) phenyl]methyl}quinolin-6-yl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]piperidin-1-yl}ethan-1-one · 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 | 730 | 0.77 | 0.81 | 73 | 9WD |
| 2 | 374 | 0.76 | 0.86 | 37 | 9WD |
| 3 | 98 | 0.40 | 0.76 | 15 | empty |
| 4 | 97 | 0.37 | 0.74 | 13 | empty |
| 5 | 110 | 0.36 | 0.74 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 103 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 5W4R · Structure of RORgt bound to a tertiary alcohol · 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 5W4R · PDBe 5W4R · UniProt P51449
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