Structure of dengue virus protease with an allosteric Inhibitor that blocks replication

Summary for 6MO1

DescriptorFLAVIVIRUS_NS2B/Peptidase S7, 5-[4-(aminomethyl)phenyl]-6-[4-(furan-3-yl)phenyl]-N-[(piperidin-4-yl)methyl]pyrazin-2-amine (2 entities in total)
Functional Keywordsallosteric inhibitor, inhibitor, complex, protease, viral protein, viral protein-inhibitor complex, viral protein/inhibitor
Biological sourceDengue virus 2
Total number of polymer chains2
Total molecular weight53540.1
Lin, Y.-L.,Hua, Y.,Nie, S.,Wu, J.,Wu, F.,Huo, T.,Yao, Y.,Song, Y. (deposition date: 2018-10-03, release date: 2019-05-15)
Primary citation
Yao, Y.,Huo, T.,Lin, Y.L.,Nie, S.,Wu, F.,Hua, Y.,Wu, J.,Kneubehl, A.R.,Vogt, M.B.,Rico-Hesse, R.,Song, Y.
Discovery, X-ray Crystallography and Antiviral Activity of Allosteric Inhibitors of Flavivirus NS2B-NS3 Protease.
J.Am.Chem.Soc., 141:6832-6836, 2019
PubMed: 31017399 (PDB entries with the same primary citation)
DOI: 10.1021/jacs.9b02505
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.31715 0.6% 31.4% 2.1%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
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