Structure Determination of Tetrahydroquinazoline Antifolates in Complex with Human and Pneumocystis carinii Dihydrofolate Reductase: Correlations of Enzyme Selectivity and Stereochemistry

Summary for 1S3V

DescriptorDihydrofolate reductase, SULFATE ION, (2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine, ... (4 entities in total)
Functional Keywordsdihydrofolate reductase, inhibitor, stereochemistry, oxidoreductase
Biological sourceHomo sapiens (human)
Total number of polymer chains1
Total molecular weight21917.12
Cody, V.,Luft, J.R.,Pangborn, W.,Gangjee, A.,Queener, S.F. (deposition date: 2004-01-14, release date: 2004-03-30, Last modification date: 2011-07-13)
Primary citation
Cody, V.,Luft, J.R.,Pangborn, W.,Gangjee, A.,Queener, S.F.
Structure determination of tetrahydroquinazoline antifolates in complex with human and Pneumocystis carinii dihydrofolate reductase: correlations between enzyme selectivity and stereochemistry.
Acta Crystallogr.,Sect.D, 60:646-655, 2004
PubMed: 15039552 (PDB entries with the same primary citation)
DOI: 10.1107/S0907444904002094
MImport into Mendeley
Experimental method

Structure validation

ClashscoreRamachandran outliersSidechain outliersRSRZ outliers160.5%8.3%6.5%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation reportDownload
PDB entries from 2020-09-16