MolNFT v1 · #102342 · protein
Structural basis for small molecule ndb as a selective antagonist of fxr
4OIV · Bile acid receptor: “Structural basis for small molecule ndb as a selective antagonist of fxr”. X-ray diffraction, 1 ligand (XX9), 6 pockets (best druggability 0.86). MolNFT v1 #102342 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4OIV
- Type
- protein
- Length
- 428 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bile acid receptor
- UniProt
- Q96RI1
- Ligands
- XX9
- Pockets
- 6 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 71% helix, 2% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bile acid receptor | protein | 210 | 70% helix, 2% strand | Q96RI1 |
| B | Bile acid receptor | protein | 218 | 71% helix, 2% strand | Q96RI1 |
Ligands and binding sites
- XX9 · N-benzyl-N-(3-tert-butyl-4-hydroxyphenyl)-2,6-dichloro-4-(dimethylamino)benzamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 305 | 0.86 | 0.96 | 35 | XX9 |
| 2 | 348 | 0.85 | 0.94 | 37 | XX9 |
| 3 | 88 | 0.43 | 0.79 | 15 | empty |
| 4 | 77 | 0.35 | 0.76 | 15 | empty |
| 5 | 85 | 0.33 | 0.74 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1873 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 4OIV · Structural basis for small molecule NDB as a selective antagonist of FXR · 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
- Elsewhere: RCSB PDB 4OIV · PDBe 4OIV · UniProt Q96RI1
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