Crystal structure of Aldose Reductase complexed with 2S4R (Stereoisomer of Fidarestat, 2S4S) at 0.78 A

Summary for 3BCJ

Related1X98 1PWM
DescriptorAldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, CITRIC ACID, ... (5 entities in total)
Functional Keywordsaldo-keto reductases, diabetes, drug design, polyl pathway, acetylation, cataract, cytoplasm, nadp, oxidoreductase, polymorphism
Biological sourceHomo sapiens (human)
Cellular locationCytoplasm P15121
Total number of polymer chains1
Total molecular weight37113.09
Zhao, H.T.,El-Kabbani, O. (deposition date: 2007-11-13, release date: 2008-04-08, Last modification date: 2011-07-13)
Primary citation
Zhao, H.T.,Hazemann, I.,Mitschler, A.,Carbone, V.,Joachimiak, A.,Ginell, S.,Podjarny, A.,El-Kabbani, O.
Unusual Binding Mode of the 2S4R Stereoisomer of the Potent Aldose Reductase Cyclic Imide Inhibitor Fidarestat (2S4S) in the 15 K Crystal Structure of the Ternary Complex Refined at 0.78 A Resolution: Implications for the Inhibition Mechanism
J.Med.Chem., 51:1478-1481, 2008
PubMed: 18284183 (PDB entries with the same primary citation)
DOI: 10.1021/jm701514k
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.1122802.5%3.2%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation report