MolNFT v1 · #131282 · protein
Ligand binding to farnesoid-X-receptor
5Q0L · Bile acid receptor: “Ligand binding to farnesoid-X-receptor”. X-ray diffraction, 1 ligand (9KY), 4 pockets (best druggability 0.86). MolNFT v1 #131282 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5Q0L
- Type
- protein
- Length
- 482 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bile acid receptor; Coactivator peptide src-1 HD3
- UniProt
- Q96RI1, A8K1V4
- Ligands
- 9KY
- Pockets
- 4 · best druggability 0.86
Structure
x-ray diffraction · 4 distinct chains · 71% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bile acid receptor | protein | 230 | 71% helix, 0% strand | Q96RI1 |
| B | Coactivator peptide src-1 HD3 | protein | 11 | 73% helix, 0% strand | A8K1V4 |
| C | Bile acid receptor | protein | 229 | 72% helix, 0% strand | Q96RI1 |
| D | Coactivator peptide src-1 HD3 | protein | 12 | 67% helix, 0% strand | A8K1V4 |
Ligands and binding sites
- 9KY · (2S)-N,2-dicyclohexyl-2-{2-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-1-yl}acetamide · ligand · 2 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 335 | 0.86 | 0.95 | 35 | 9KY |
| 2 | 322 | 0.85 | 0.95 | 35 | 9KY |
| 3 | 1039 | 0.78 | 0.80 | 91 | empty |
| 4 | 253 | 0.58 | 0.78 | 34 | empty |
Interfaces
3 interfaces between chains.
- A–C · 993 Ų buried · 11 hydrogen bonds · protein-protein
- C–D · 623 Ų buried · 9 hydrogen bonds · protein-protein
- A–B · 601 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 18 modified (engineered).
Compared structures
- 5Q0L · Ligand binding to FARNESOID-X-RECEPTOR · 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 Q96RI1
- Every structure of UniProt A8K1V4
- Elsewhere: RCSB PDB 5Q0L · PDBe 5Q0L · UniProt Q96RI1 · UniProt A8K1V4
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