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2p8s

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[[Image:2p8s.gif|left|200px]]
[[Image:2p8s.gif|left|200px]]
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{{Structure
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<!--
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|PDB= 2p8s |SIZE=350|CAPTION= <scene name='initialview01'>2p8s</scene>, resolution 2.20&Aring;
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The line below this paragraph, containing "STRUCTURE_2p8s", creates the "Structure Box" on the page.
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|SITE=
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You may change the PDB parameter (which sets the PDB file loaded into the applet)
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|LIGAND= <scene name='pdbligand=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'>417</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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|ACTIVITY= <span class='plainlinks'>[http://en.wikipedia.org/wiki/Dipeptidyl-peptidase_IV Dipeptidyl-peptidase IV], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.14.5 3.4.14.5] </span>
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or leave the SCENE parameter empty for the default display.
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|GENE= DPP4, ADCP2, CD26 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])
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-->
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|DOMAIN=
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{{STRUCTURE_2p8s| PDB=2p8s | SCENE= }}
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|RELATEDENTRY=[[1x70|1X70]]
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2p8s FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2p8s OCA], [http://www.ebi.ac.uk/pdbsum/2p8s PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2p8s RCSB]</span>
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}}
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'''Human dipeptidyl peptidase IV/CD26 in complex with a cyclohexalamine inhibitor'''
'''Human dipeptidyl peptidase IV/CD26 in complex with a cyclohexalamine inhibitor'''
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[[Category: Biftu, T.]]
[[Category: Biftu, T.]]
[[Category: Scapin, G.]]
[[Category: Scapin, G.]]
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[[Category: alpha/beta]]
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[[Category: Alpha/beta]]
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[[Category: beta-propeller]]
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[[Category: Beta-propeller]]
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[[Category: dimer]]
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[[Category: Dimer]]
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[[Category: structure-based design]]
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[[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 Mon Mar 31 04:32:23 2008''
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Revision as of 09:37, 4 May 2008

Image:2p8s.gif

Template:STRUCTURE 2p8s

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


Overview

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.

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 Page seeded by OCA on Sun May 4 12:37:21 2008

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OCA

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