Crystal Structure of DPP-IV with Compound C3

Summary for 4J3J

DescriptorDipeptidyl peptidase 4, N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxamide (2 entities in total)
Functional Keywordsinhibitor complex, serine exopeptidase, 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 weight169793.99
Xiong, B.,Zhu, L.R.,Chen, D.Q.,Zhao, Y.L.,Jiang, F.,Shen, J.K. (deposition date: 2013-02-05, release date: 2014-02-05)
Primary citation
Zhu, L.,Li, Y.,Qiu, L.,Su, M.,Wang, X.,Xia, C.,Qu, Y.,Li, J.,Li, J.,Xiong, B.,Shen, J.
Design and synthesis of 4-(2,4,5-trifluorophenyl)butane-1,3-diamines as dipeptidyl peptidase IV inhibitors
Chemmedchem, 8:1104-1116, 2013
PubMed: 23671024 (PDB entries with the same primary citation)
DOI: 10.1002/cmdc.201300104
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.269300.8%1.3%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 4j3j
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Molmil generated image of 4j3j
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Molmil generated image of 4j3j
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