MolNFT v1 · #121055 · protein
Identification of lxrbeta selective agonists for the treatment of ALZHEIMER'S disease
5HJS · Oxysterols receptor lxr-alpha: “Identification of lxrbeta selective agonists for the treatment of ALZHEIMER'S disease”. X-ray diffraction, 2 ligands (668, SO4), 5 pockets (best druggability 0.81). MolNFT v1 #121055 on GenesisL1: 3D…
- PDB
- 5HJS
- Type
- protein
- Length
- 482 residues
- Chains
- 4
- 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
- 668, SO4
- Pockets
- 5 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 69% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Oxysterols receptor lxr-alpha | protein | 226 | 69% helix, 4% strand | Q13133 |
| C, D | Nuclear receptor coactivator 1 (EC 2.3.1.48) | protein | 15 | 73% helix, 0% strand | Q15788 |
Ligands and binding sites
- 668 · 2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzamide · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 344 | 0.81 | 0.91 | 42 | 668 |
| 2 | 324 | 0.81 | 0.91 | 42 | 668 |
| 3 | 550 | 0.74 | 0.82 | 53 | empty |
| 4 | 488 | 0.73 | 0.82 | 52 | empty |
| 5 | 111 | 0.42 | 0.77 | 26 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1134 Ų buried · 6 hydrogen bonds · protein-protein
- B–D · 743 Ų buried · 12 hydrogen bonds · protein-protein
- A–C · 729 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 5HJS · Identification of LXRbeta selective agonists for the treatment of Alzheimer's Disease · the same entry in another collection · chain C against C, 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 5HJS · PDBe 5HJS · UniProt Q13133 · UniProt Q15788
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