Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1335

Summary for 6GXQ

DescriptorPhosphodiesterase, MAGNESIUM ION, ZINC ION, ... (7 entities in total)
Functional Keywordsparasitic phosphodiesterase, hydrolase, african trypanosomiasis, sleeping sickness
Biological sourceTrypanosoma brucei
Total number of polymer chains2
Total molecular weight82453.29
Singh, A.K.,Brown, D.G. (deposition date: 2018-06-27, release date: 2019-07-10, Last modification date: 2019-09-04)
Primary citation
de Heuvel, E.,Singh, A.K.,Boronat, P.,Kooistra, A.J.,van der Meer, T.,Sadek, P.,Blaazer, A.R.,Shaner, N.C.,Bindels, D.S.,Caljon, G.,Maes, L.,Sterk, G.J.,Siderius, M.,Oberholzer, M.,de Esch, I.J.P.,Brown, D.G.,Leurs, R.
Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2).
Bioorg.Med.Chem., 27:4013-4029, 2019
PubMed: 31378593 (PDB entries with the same primary citation)
DOI: 10.1016/j.bmc.2019.06.026
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.2503 0.3% 2.1% 0.8%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation reportDownload
PDB entries from 2020-07-29