MolNFT v1 · #82875 · protein
Crystal structure of rat vdr ligand binding domain in complex with novel nonsecosteroidal ligands
3W0G · Vitamin D3 receptor: “Crystal structure of rat vdr ligand binding domain in complex with novel nonsecosteroidal ligands”. X-ray diffraction, 1 ligand (W07), 3 pockets (best druggability 0.86). MolNFT v1 #82875 on GenesisL1: 3D…
- PDB
- 3W0G
- Type
- protein
- Length
- 254 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Vitamin D3 receptor; Mediator of RNA polymerase II transcription subunit 1
- UniProt
- P13053, Q15648
- Ligands
- W07
- Pockets
- 3 · 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 | protein | 242 | 65% helix, 3% strand | P13053 |
| C | Mediator of RNA polymerase II transcription subunit 1 | protein | 12 | 58% helix, 0% strand | Q15648 |
Ligands and binding sites
- W07 · (2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)propan-2-yl]phenoxy}propane-1,2-diol · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 317 | 0.86 | 0.96 | 37 | W07 |
| 2 | 86 | 0.36 | 0.76 | 20 | empty |
| 3 | 53 | 0.31 | 0.76 | 10 | empty |
Interfaces
1 interface between chains.
- A–C · 566 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 3W0G · Crystal Structure of Rat VDR Ligand Binding Domain in Complex with Novel Nonsecosteroidal… · the same entry in another collection · chain A against A, TM-score 1.00
- P13053 · AlphaFold monomer V2.0 prediction for vitamin D3 receptor (P13053) · a predicted model of the same protein · chain A against A, TM-score 0.98
- Q15648 · AlphaFold monomer V2.0 prediction for mediator of RNA polymerase II transcription subunit… · a predicted model of the same protein · chain C against A, TM-score 0.65
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 P13053
- Every structure of UniProt Q15648
- Elsewhere: RCSB PDB 3W0G · PDBe 3W0G · UniProt P13053 · UniProt Q15648
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