2p8s

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[[Image:2p8s.gif|left|200px]]
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{{STRUCTURE_2p8s| PDB=2p8s | SCENE= }}
{{STRUCTURE_2p8s| PDB=2p8s | SCENE= }}
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'''Human dipeptidyl peptidase IV/CD26 in complex with a cyclohexalamine inhibitor'''
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===Human dipeptidyl peptidase IV/CD26 in complex with a cyclohexalamine inhibitor===
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==Overview==
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Molecular modeling was used to design a rigid analog of sitagliptin 1. The X-ray crystal structure of sitagliptin bound to DPP-4 suggested that the central beta-amino butyl amide moiety could be replaced with a cyclohexylamine group. This was confirmed by structural analysis and the resulting analog 2a was synthesized and found to be a potent DPP-4 inhibitor (IC(50)=21 nM) with excellent in vivo activity and pharmacokinetic profile.
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(as it appears on PubMed at http://www.pubmed.gov), where 17433672 is the PubMed ID number.
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{{ABSTRACT_PUBMED_17433672}}
==About this Structure==
==About this Structure==
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[[Category: Dimer]]
[[Category: Dimer]]
[[Category: Structure-based design]]
[[Category: Structure-based design]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May 4 12:37:21 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Jul 27 21:23:08 2008''

Revision as of 18:23, 27 July 2008

Image:2p8s.png

Template:STRUCTURE 2p8s

Human dipeptidyl peptidase IV/CD26 in complex with a cyclohexalamine inhibitor

Template:ABSTRACT PUBMED 17433672

About this Structure

2P8S is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Rational design of a novel, potent, and orally bioavailable cyclohexylamine DPP-4 inhibitor by application of molecular modeling and X-ray crystallography of sitagliptin., Biftu T, Scapin G, Singh S, Feng D, Becker JW, Eiermann G, He H, Lyons K, Patel S, Petrov A, Sinha-Roy R, Zhang B, Wu J, Zhang X, Doss GA, Thornberry NA, Weber AE, Bioorg Med Chem Lett. 2007 Jun 15;17(12):3384-7. Epub 2007 Apr 2. PMID:17433672

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