Crystal structure of wild type Plasmodium falciparum DHFR-TS complexed with BT2, NADPH, and dUMP

Summary for 6A2M

DescriptorBifunctional dihydrofolate reductase-thymidylate synthase, 5-(4-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... (6 entities in total)
Functional Keywordsrossmann fold, dual-binding inhibitor, oxidoreductase
Biological sourcePlasmodium falciparum (malaria parasite P. falciparum)
Total number of polymer chains2
Total molecular weight146798.11
Chitnumsub, P.,Jaruwat, A.,Tarnchampoo, B.,Yuthavong, Y. (deposition date: 2018-06-12, release date: 2019-04-24)
Primary citation
Tarnchompoo, B.,Chitnumsub, P.,Jaruwat, A.,Shaw, P.J.,Vanichtanankul, J.,Poen, S.,Rattanajak, R.,Wongsombat, C.,Tonsomboon, A.,Decharuangsilp, S.,Anukunwithaya, T.,Arwon, U.,Kamchonwongpaisan, S.,Yuthavong, Y.
Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance.
ACS Med Chem Lett, 9:1235-1240, 2018
PubMed: 30613332 (PDB entries with the same primary citation)
DOI: 10.1021/acsmedchemlett.8b00389
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.24020 3.4% 8.6%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation reportDownload
PDB entries from 2020-08-12