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Structure paper

TitleRational design of a novel, potent, and orally bioavailable cyclohexylamine DPP-4 inhibitor by application of molecular modeling and X-ray crystallography of sitagliptin
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 17, Page 3384-3387, Year 2007
Publish dateMar 23, 2007 (structure data deposition date)
AuthorsBiftu, T. / Scapin, G. / Singh, S. / Feng, D. / Becker, J.W. / Eiermann, G. / He, H. / Lyons, K. / Patel, S. / Petrov, A. ...Biftu, T. / Scapin, G. / Singh, S. / Feng, D. / Becker, J.W. / Eiermann, G. / He, H. / Lyons, K. / Patel, S. / Petrov, A. / Sinha-Roy, R. / Zhang, B. / Wu, J. / Zhang, X. / Doss, G.A. / Thornberry, N.A. / Weber, A.E.
External linksBioorg. Med. Chem. Lett. / PubMed:17433672
MethodsX-ray diffraction
Resolution2.2 Å
Structure data

PDB-2p8s:
Human dipeptidyl peptidase IV/CD26 in complex with a cyclohexalamine inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose

ChemComp-NA:
Unknown entry

ChemComp-417:
(1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANAMINE

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsHYDROLASE / ALPHA/BETA / BETA-PROPELLER / DIMER / STRUCTURE-BASED DESIGN

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