3OLF: Crystal Structure Of Human Fxr In Complex With 4-({(2s)-2-[2-(4- Chlorophenyl)-5,6-difluoro-1h-benzimidazol-1-yl]-2- Cyclohexylacetyl}amino)-3-methylbenzoic Acid

Structure-guided lead optimization of recently described benzimidazolyl acetamides addressed the key liabilities of the previous lead compound 1. These efforts culminated in the discovery of 4-{(S)-2-[2-(4-chloro-phenyl)-5,6-difluoro-benzoimidazol-1-yl]-2-cyclohexyl-acetylamino}-3-fluoro-benzoic acid 7g, a highly potent and selective FXR agonist with excellent physicochemical and ADME properties and potent lipid lowering activity after oral administration to LDL receptor deficient mice.
PDB ID: 3OLFDownload
MMDB ID: 88071
PDB Deposition Date: 2010/8/26
Updated in MMDB: 2011/05
Experimental Method:
x-ray diffraction
Resolution: 1.9  Å
Source Organism:
synthetic construct
Similar Structures:
Biological Unit for 3OLF: dimeric; determined by author and by software (PISA)
Molecular Components in 3OLF
Label Count Molecule
Proteins (2 molecules)
Bile Acid Receptor(Gene symbol: NR1H4)
Molecule annotation
Peptide of Nuclear Receptor Coactivator 1(Gene symbol: NCOA1)
Molecule annotation
Chemical (1 molecule)
* Click molecule labels to explore molecular sequence information.

Citing MMDB