2OQI

Human Dipeptidyl Peptidase IV (DPP4) with Piperidinone-constrained phenethylamine

Summary for 2OQI

DescriptorDipeptidyl peptidase 4 (Dipeptidyl peptidase IV) (DPP IV) (T-cell activation antigen CD26) (TP103) (Adenosine deaminase complexing protein 2) (ADABP), (4R,5R)-5-AMINO-1-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-2-ONE (2 entities in total)
Functional Keywordsserine-peptidase, inhibitor, hydrolase
Biological sourceHomo sapiens (human)
Cellular locationDipeptidyl peptidase 4 soluble form: Secreted . Cell membrane ; Single- pass type II membrane protein P27487
Total number of polymer chains4
Total molecular weight338242.84
Authors
Primary citation
Pei, Z.,Li, X.,Geldern, T.W.,Longenecker, K.,Pireh, D.,Stewart, K.D.,Backes, B.J.,Lai, C.,Lubben, T.H.,Ballaron, S.J.,Beno, D.W.,Kempf-Grote, A.J.,Sham, H.L.,Trevillyan, J.M.
Discovery and Structure-Activity Relationships of Piperidinone- and Piperidine-Constrained Phenethylamines as Novel, Potent, and Selective Dipeptidyl Peptidase IV Inhibitors.
J.Med.Chem., 50:1983-1987, 2007
PubMed: 17367123 (PDB entries with the same primary citation)
DOI: 10.1021/jm061436d
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.8 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.274231.5%7.9%3.1%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

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More Biological unit images

Molmil generated image of 2oqi
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Molmil generated image of 2oqi
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(*)In the case of coarse surface representation, the asymmetric unit is shown as red ribbon representation.
Coordinate files for Biological unit (2oqi.pdb1.gz [226.26 KB])
Coordinate files for Biological unit (2oqi.pdb2.gz [223.75 KB])