MolNFT v1 · #67621 · protein
X-ray structure of GW3965 synthetic agonist bound to the lxr-alpha
3IPQ · Oxysterols receptor lxr-alpha: “X-ray structure of GW3965 synthetic agonist bound to the lxr-alpha”. X-ray diffraction, 2 ligands (965, SO4), 3 pockets (best druggability 0.84). MolNFT v1 #67621 on GenesisL1: 3D structure, binding…
- PDB
- 3IPQ
- Type
- protein
- Length
- 235 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Oxysterols receptor lxr-alpha; Nuclear receptor coactivator 1
- EC
- 2.3.1.48
- UniProt
- Q13133, Q15788
- Ligands
- 965, SO4
- Pockets
- 3 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 71% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Oxysterols receptor lxr-alpha | protein | 220 | 71% helix, 4% strand | Q13133 |
| B | Nuclear receptor coactivator 1 (EC 2.3.1.48) | protein | 15 | 73% helix, 0% strand | Q15788 |
Ligands and binding sites
- 965 · [3-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino}propoxy)phenyl]acetic acid · ligand · chains A
- SO4 · Sulfate ion · ion · chains A, B
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 | 297 | 0.84 | 0.94 | 33 | 965 |
| 2 | 106 | 0.39 | 0.75 | 21 | empty |
| 3 | 50 | 0.34 | 0.79 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 726 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 3IPQ · X-ray structure of GW3965 synthetic agonist bound to the LXR-alpha · the same entry in another collection · chain A against A, TM-score 1.00
- Q13133 · AlphaFold monomer V2.0 prediction for oxysterols receptor lxr-alpha (Q13133) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 Q13133
- Every structure of UniProt Q15788
- Elsewhere: RCSB PDB 3IPQ · PDBe 3IPQ · UniProt Q13133 · UniProt Q15788
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