2I03

Crystal structure of human dipeptidyl peptidase 4 (DPP IV) with potent alkynyl cyanopyrrolidine (ABT-279)

Summary for 2I03

Related2G5P 2G5T 2G63
DescriptorDipeptidyl peptidase 4, 2-[4-({2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-2-OXOETHYL}AMINO)-4-METHYLPIPERIDIN-1-YL]ISONICOTINIC ACID (3 entities in total)
Functional Keywordsenzyme, serine 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 weight337408.83
Authors
Longenecker, K.L.,Madar, D.J. (deposition date: 2006-08-09, release date: 2006-12-12, Last modification date: 2017-10-18)
Primary citation
Madar, D.J.,Kopecka, H.,Pireh, D.,Yong, H.,Pei, Z.,Li, X.,Wiedeman, P.E.,Djuric, S.W.,Von Geldern, T.W.,Fickes, M.G.,Bhagavatula, L.,McDermott, T.,Wittenberger, S.,Richards, S.J.,Longenecker, K.L.,Stewart, K.D.,Lubben, T.H.,Ballaron, S.J.,Stashko, M.A.,Long, M.A.,Wells, H.,Zinker, B.A.,Mika, A.K.,Beno, D.W.,Kempf-Grote, A.J.,Polakowski, J.,Segreti, J.,Reinhart, G.A.,Fryer, R.M.,Sham, H.L.,Trevillyan, J.M.
Discovery of 2-[4-{{2-(2S,5R)-2-cyano-5-ethynyl-1-pyrrolidinyl]-2-oxoethyl]amino]- 4-methyl-1-piperidinyl]-4-pyridinecarboxylic acid (ABT-279): a very potent, selective, effective, and well-tolerated inhibitor of dipeptidyl peptidase-IV, useful for the treatment of diabetes.
J.Med.Chem., 49:6416-6420, 2006
PubMed: 17034148 (PDB entries with the same primary citation)
DOI: 10.1021/jm060777o
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.4 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.245221.2%7.4%2.6%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

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Molmil generated image of 2i03
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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 (2i03.pdb2.gz [271.19 KB])
Coordinate files for Biological unit (2i03.pdb1.gz [278.53 KB])