6F2U: 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: 6F2UDownload
MMDB ID: 160790
PDB Deposition Date: 2017/11/27
Updated in MMDB: 2018/04
Experimental Method:
x-ray diffraction
Resolution: 1.88  Å
Source Organism:
Similar Structures:
Biological Unit for 6F2U: dimeric; determined by author and by software (PISA)
Molecular Components in 6F2U
Label Count Molecule
Proteins (2 molecules)
2
Aldo-keto Reductase Family 1 Member C3
(Gene symbol: AKR1C3)
Molecule annotation
Chemicals and Non-standard biopolymers (4 molecules)
1
2
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATENADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
2
2
3-[(4-methoxyphenyl)methyl]-5-oxidanyl-~{N}-[3-(trifluoromethyl)phenyl]-1,2,3-triazole-4-carboxamide3-[(4-methoxyphenyl)methyl]-5-oxidanyl-~{N}-[3-(trifluoromethyl)phenyl]-1,2,3-triazole-4-carboxamide
* 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