MolNFT v1 · #74831 · protein
Fxr bound to isoquinolinecarboxylic acid
3P88 · Farnesoid X receptor: “Fxr bound to isoquinolinecarboxylic acid”. X-ray diffraction, 2 ligands (P88, SO4), 2 pockets (best druggability 0.84). MolNFT v1 #74831 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3P88
- Type
- protein
- Length
- 240 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Farnesoid X receptor; Nuclear receptor coactivator 1
- UniProt
- B6ZGS9, A8K1V4
- Ligands
- P88, SO4
- Pockets
- 2 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 74% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Farnesoid X receptor | protein | 229 | 74% helix, 0% strand | B6ZGS9 |
| B | Nuclear receptor coactivator 1 | protein | 11 | 73% helix, 0% strand | A8K1V4 |
Ligands and binding sites
- P88 · 7-(4-{[3-(2,6-dimethylphenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)isoquinoline-3-carboxylic acid · ligand · chains A
- SO4 · Sulfate ion · ion · 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 | 479 | 0.84 | 0.90 | 48 | P88 |
| 2 | 128 | 0.40 | 0.75 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 495 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 3P88 · FXR bound to isoquinolinecarboxylic acid · 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 B6ZGS9
- Every structure of UniProt A8K1V4
- Elsewhere: RCSB PDB 3P88 · PDBe 3P88 · UniProt B6ZGS9 · UniProt A8K1V4
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