MolNFT v1 · #106284 · protein
Crystal structure of zvdr L337H mutant-GEMINI72 complex
4RUP · Vitamin D3 receptor a: “Crystal structure of zvdr L337H mutant-GEMINI72 complex”. X-ray diffraction, 1 ligand (H97), 2 pockets (best druggability 0.86). MolNFT v1 #106284 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4RUP
- Type
- protein
- Length
- 249 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Vitamin D3 receptor a; Nuclear receptor coactivator 1
- UniProt
- Q9PTN2, Q15788
- Ligands
- H97
- Pockets
- 2 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 65% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Vitamin D3 receptor a | protein | 239 | 66% helix, 3% strand | Q9PTN2 |
| B | Nuclear receptor coactivator 1 | protein | 10 | 60% helix, 0% strand | Q15788 |
Ligands and binding sites
- H97 · (1R,3R,7E,17beta)-17-[(1R)-6,6,6-trifluoro-5-hydroxy-1-(4-hydroxy-4-methylpentyl)-5-(trifluoromethyl)hex-3-yn-1-yl]-9,1 0-secoestra-5,7-diene-1,3-diol · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 337 | 0.86 | 0.95 | 41 | H97 |
| 2 | 179 | 0.49 | 0.77 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 554 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
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 Q9PTN2
- Every structure of UniProt Q15788
- Elsewhere: RCSB PDB 4RUP · PDBe 4RUP · UniProt Q9PTN2 · UniProt Q15788
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