2P8S: Human Dipeptidyl Peptidase IvCD26 IN COMPLEX WITH A CYCLOHEXALAMINE Inhibitor

Citation:
Abstract
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.
PDB ID: 2P8SDownload
MMDB ID: 46526
PDB Deposition Date: 2007/3/23
Updated in MMDB: 2012/11
Experimental Method:
x-ray diffraction
Resolution: 2.2  Å
Source Organism:
Similar Structures:
Biological Unit for 2P8S: dimeric; determined by author and by software (PISA)
Molecular Components in 2P8S
Label Count Molecule
Proteins (2 molecules)
2
Dipeptidyl Peptidase IV Soluble Form(Gene symbol: DPP4)
Molecule annotation
Chemicals (27 molecules)
1
24
2
1
3
2
* Click molecule labels to explore molecular sequence information.

Citing MMDB
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