2OAG

Crystal structure of human dipeptidyl peptidase IV (DPPIV) with pyrrolidine-constrained phenethylamine 29g

Summary for 2OAG

DescriptorDipeptidyl peptidase 4, (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE (3 entities in total)
Functional Keywordsserine-peptidase, 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 chains4
Total molecular weight337457.81
Authors
Backes, B.J.,Longenecker, K.L.,Hamilton, G.L.,Stewart, K.D.,Lai, C.,Kopecka, H. (deposition date: 2006-12-15, release date: 2007-09-11, Last modification date: 2017-10-18)
Primary citation
Backes, B.J.,Longenecker, K.,Hamilton, G.L.,Stewart, K.,Lai, C.,Kopecka, H.,von Geldern, T.W.,Madar, D.J.,Pei, Z.,Lubben, T.H.,Zinker, B.A.,Tian, Z.,Ballaron, S.J.,Stashko, M.A.,Mika, A.K.,Beno, D.W.,Kempf-Grote, A.J.,Black-Schaefer, C.,Sham, H.L.,Trevillyan, J.M.
Pyrrolidine-constrained phenethylamines: The design of potent, selective, and pharmacologically efficacious dipeptidyl peptidase IV (DPP4) inhibitors from a lead-like screening hit.
Bioorg.Med.Chem.Lett., 17:2005-2012, 2007
PubMed: 17276063 (PDB entries with the same primary citation)
DOI: 10.1016/j.bmcl.2007.01.026
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.3 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.237201.0%7.3%7.2%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 2oag
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Molmil generated image of 2oag
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Molmil generated image of 2oag
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More Biological unit images

Molmil generated image of 2oag
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Molmil generated image of 2oag
rotated about x axis by 90°
Molmil generated image of 2oag
rotated about y axis by 90°
(*)In the case of coarse surface representation, the asymmetric unit is shown as red ribbon representation.
Coordinate files for Biological unit (2oag.pdb2.gz [272.98 KB])
Coordinate files for Biological unit (2oag.pdb1.gz [281.66 KB])