Research workbench
Discovery of XL335, a highly potent, selective and orally- active agonist of the farnesoid X receptor (fxr)
Analyse Discovery of XL335, a highly potent, selective and orally- active agonist of… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3FLI
- Type
- protein
- Length
- 221 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bile acid receptor
- UniProt
- Q96RI1
- Ligands
- 33Y
- Pockets
- 2 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 75% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bile acid receptor | protein | 221 | 75% helix, 0% strand | Q96RI1 |
Ligands and binding sites
- 33Y · 1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate · ligand · 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 | 309 | 0.85 | 0.94 | 36 | 33Y |
| 2 | 93 | 0.34 | 0.74 | 14 | empty |
Compared structures
- 3FLI · Discovery of XL335, a Highly Potent, Selective and Orally-Active Agonist of the Farnesoid… · the same entry in another collection · chain A against A, TM-score 1.00
- Q96RI1 · AlphaFold monomer V2.0 prediction for bile acid receptor (Q96RI1) · a predicted model of the same protein · chain A against A, TM-score 0.96
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 3FLI · PDBe 3FLI · UniProt Q96RI1
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.