2I78

Crystal structure of human dipeptidyl peptidase IV (DPP IV) complexed with ABT-341, a cyclohexene-constrained phenethylamine inhibitor

Summary for 2I78

DescriptorDipeptidyl peptidase IV, (1S,6R)-3-{[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-(2,4,5-TRIFLUOROPHENYL)CYCLOHEX-3-EN-1-AMINE (3 entities in total)
Functional Keywordsserine peptidase, 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 weight337454.71
Authors
Longenecker, K.L.,Pei, Z.,Li, X. (deposition date: 2006-08-30, release date: 2007-10-09, Last modification date: 2017-10-18)
Primary citation
Pei, Z.,Li, X.,vonGeldern, T.W.,Madar, D.J.,L Longenecker, K.,Yong, H.,Lubben, T.H.,Stewart, K.D.,Zinker, B.A.,Backes, B.J.,Judd, A.S.,Mulhern, M.,Ballaron, S.J.,Stashko, M.A.,Mika, A.K.,Beno, D.W.A.,Reinhart, G.A.,Fryer, R.M.,Preusser, L.C.,Kempf-Grote, A.J.,Sham, H.L.,Trevillyan, J.M.
Discovery of Cyclohexene-constrained Phenethylamine ABT-341, a Highly Potent, Selective, Orally Bioavailable, Safe and Potential Next-generation Dipeptidyl Peptidase IV Inhibitor for the Treatment of Type 2 Diabetes
To be Published,
Experimental method
X-RAY DIFFRACTION (2.5 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.27191.1%8.9%3.8%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 2i78
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Molmil generated image of 2i78
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More Biological unit images

Molmil generated image of 2i78
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Molmil generated image of 2i78
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Molmil generated image of 2i78
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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 (2i78.pdb1.gz [250.3 KB])
Coordinate files for Biological unit (2i78.pdb2.gz [244.82 KB])