6F78: Potent and selective Aldo-Keto Reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: Application of a Bioisosteric Scaffold Hopping Approach to Flufenamic acid

PDB ID: 6F78Download
MMDB ID: 160799
PDB Deposition Date: 2017/12/7
Updated in MMDB: 2018/04
Experimental Method:
x-ray diffraction
Resolution: 1.3  Å
Source Organism:
Similar Structures:
Biological Unit for 6F78: monomeric; determined by author
Molecular Components in 6F78
Label Count Molecule
Protein (1 molecule)
1
Aldo-keto Reductase Family 1 Member C3
(Gene symbol: AKR1C3)
Molecule annotation
Chemicals and Non-standard biopolymers (3 molecules)
1
1
4-[[3,5-bis(trifluoromethyl)phenyl]amino]-1,2-benzoxazol-3-one4-[[3,5-bis(trifluoromethyl)phenyl]amino]-1,2-benzoxazol-3-one
2
1
CHLORIDE IONCHLORIDE ION
3
1
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATENADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
* Click molecule labels to explore molecular sequence information.
Citing MMDB
Madej T, Lanczycki CJ, Zhang D, Thiessen PA, Geer RC, Marchler-Bauer A, Bryant SH. " MMDB and VAST+: tracking structural similarities between macromolecular complexes. Nucleic Acids Res. 2014 Jan; 42(Database issue):D297-303