4QH6

Crystal structure of cruzain with nitrile inhibitor N-(2-AMINOETHYL)-NALPHA-BENZOYL-L-PHENYLALANINAMIDE

Summary for 4QH6

DescriptorCruzipain, N-(2-aminoethyl)-Nalpha-benzoyl-L-phenylalaninamide (2 entities in total)
Functional Keywordsthiol protease, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological sourceTrypanosoma cruzi
Total number of polymer chains5
Total molecular weight113887.04
Authors
Fernandes, W.B.,Montanari, C.A.,McKerrow, J.H. (deposition date: 2014-05-27, release date: 2015-08-05, Last modification date: 2017-11-22)
Primary citation
Avelar, L.A.,Camilo, C.D.,de Albuquerque, S.,Fernandes, W.B.,Goncalez, C.,Kenny, P.W.,Leitao, A.,McKerrow, J.H.,Montanari, C.A.,Orozco, E.V.,Ribeiro, J.F.,Rocha, J.R.,Rosini, F.,Saidel, M.E.
Molecular Design, Synthesis and Trypanocidal Activity of Dipeptidyl Nitriles as Cruzain Inhibitors.
Plos Negl Trop Dis, 9:e0003916-e0003916, 2015
PubMed: 26173110 (PDB entries with the same primary citation)
DOI: 10.1371/journal.pntd.0003916
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (3.13 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.244401.2%3.3%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation report