Human DPP4 in complex with a novel 5,5,6-tricyclic pyrrolidine inhibitor

Summary for 5ISM

DescriptorDipeptidyl peptidase 4, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... (6 entities in total)
Functional Keywordsstructure-based drug design, diabetes, dpp4 inhibitors, hydrolase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological sourceHomo sapiens (Human)
Cellular locationDipeptidyl peptidase 4 soluble form: Secreted . Cell membrane ; Single- pass type II membrane protein P27487
Total number of polymer chains2
Total molecular weight173574.69
Scapin, G. (deposition date: 2016-03-15, release date: 2016-05-11, Last modification date: 2020-07-29)
Primary citation
Cox, J.M.,Chu, H.D.,Kuethe, J.T.,Gao, Y.D.,Scapin, G.,Eiermann, G.,He, H.,Li, X.,Lyons, K.A.,Metzger, J.,Petrov, A.,Wu, J.K.,Xu, S.,Sinha-Roy, R.,Weber, A.E.,Biftu, T.
The discovery of novel 5,6,5- and 5,5,6-tricyclic pyrrolidines as potent and selective DPP-4 inhibitors.
Bioorg.Med.Chem.Lett., 26:2622-2626, 2016
PubMed: 27106708 (PDB entries with the same primary citation)
DOI: 10.1016/j.bmcl.2016.04.020
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.20920 2.1% 2.6%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
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PDB entries from 2020-10-28