1y2g

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[[Image:1y2g.gif|left|200px]]
[[Image:1y2g.gif|left|200px]]
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{{Structure
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<!--
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|PDB= 1y2g |SIZE=350|CAPTION= <scene name='initialview01'>1y2g</scene>, resolution 1.90&Aring;
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The line below this paragraph, containing "STRUCTURE_1y2g", 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=CL3:N-METHYL-N-[3-(6-PHENYL[1,2,4]TRIAZOLO[4,3-B]PYRIDAZIN-3-YL)PHENYL]ACETAMIDE'>CL3</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=
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or leave the SCENE parameter empty for the default display.
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|GENE= zipa ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=562 Escherichia coli])
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|DOMAIN=
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{{STRUCTURE_1y2g| PDB=1y2g | SCENE= }}
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|RELATEDENTRY=[[1y2f|1Y2F]]
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1y2g FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1y2g OCA], [http://www.ebi.ac.uk/pdbsum/1y2g PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=1y2g RCSB]</span>
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}}
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'''Crystal STructure of ZipA in complex with an inhibitor'''
'''Crystal STructure of ZipA in complex with an inhibitor'''
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[[Category: Mosyak, L.]]
[[Category: Mosyak, L.]]
[[Category: Rush, T S.]]
[[Category: Rush, T S.]]
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[[Category: cell cycle]]
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[[Category: Cell cycle]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sat May 3 15:48:21 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 00:57:55 2008''
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Revision as of 12:48, 3 May 2008

Image:1y2g.gif

Template:STRUCTURE 1y2g

Crystal STructure of ZipA in complex with an inhibitor


Overview

In this paper, we describe the first prospective application of the shape-comparison program ROCS (Rapid Overlay of Chemical Structures) to find new scaffolds for small molecule inhibitors of the ZipA-FtsZ protein-protein interaction, a proposed antibacterial target. The shape comparisons are made relative to the crystallographically determined, bioactive conformation of a high-throughput screening (HTS) hit. The use of ROCS led to the identification of a set of novel, weakly binding inhibitors with scaffolds presenting synthetic opportunities to further optimize biological affinity and lacking development issues associated with the HTS lead. These ROCS-identified scaffolds would have been missed using other structural similarity approaches such as ISIS 2D fingerprints. X-ray crystallographic analysis of one of the new inhibitors bound to ZipA reveals that the shape comparison approach very accurately predicted the binding mode. These experimental results validate this use of ROCS for chemotype switching or "lead hopping" and suggest that it is of general interest for lead identification in drug discovery endeavors.

About this Structure

1Y2G is a Single protein structure of sequence from Escherichia coli. Full crystallographic information is available from OCA.

Reference

A shape-based 3-D scaffold hopping method and its application to a bacterial protein-protein interaction., Rush TS 3rd, Grant JA, Mosyak L, Nicholls A, J Med Chem. 2005 Mar 10;48(5):1489-95. PMID:15743191 Page seeded by OCA on Sat May 3 15:48:21 2008

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