2ijn

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[[Image:2ijn.gif|left|200px]]
[[Image:2ijn.gif|left|200px]]
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{{Structure
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<!--
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|PDB= 2ijn |SIZE=350|CAPTION= <scene name='initialview01'>2ijn</scene>, resolution 2.20&Aring;
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The line below this paragraph, containing "STRUCTURE_2ijn", 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=221:(2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYANO-3-THIOXOPROPANAMIDE'>221</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/RNA-directed_RNA_polymerase RNA-directed RNA polymerase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.7.48 2.7.7.48] </span>
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or leave the SCENE parameter empty for the default display.
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|GENE=
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-->
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|DOMAIN=
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{{STRUCTURE_2ijn| PDB=2ijn | SCENE= }}
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|RELATEDENTRY=[[2i1r|2I1R]], [[2hwh|2HWH]], [[2hwi|2HWI]]
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2ijn FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2ijn OCA], [http://www.ebi.ac.uk/pdbsum/2ijn PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2ijn RCSB]</span>
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}}
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'''Isothiazoles as active-site inhibitors of HCV NS5B polymerase'''
'''Isothiazoles as active-site inhibitors of HCV NS5B polymerase'''
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[[Category: Yan, S.]]
[[Category: Yan, S.]]
[[Category: Yao, N.]]
[[Category: Yao, N.]]
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[[Category: active site]]
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[[Category: Active site]]
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[[Category: covalent inhibitor]]
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[[Category: Covalent inhibitor]]
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[[Category: hcv]]
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[[Category: Hcv]]
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[[Category: ns5b]]
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[[Category: Ns5b]]
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[[Category: rdrp]]
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[[Category: Rdrp]]
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[[Category: viral rna directed rna polymerase]]
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[[Category: Viral rna directed rna polymerase]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May 4 07:34:51 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 03:45:13 2008''
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Revision as of 04:34, 4 May 2008

Image:2ijn.gif

Template:STRUCTURE 2ijn

Isothiazoles as active-site inhibitors of HCV NS5B polymerase


Overview

Isothiazole analogs were discovered as a novel class of active-site inhibitors of HCV NS5B polymerase. The best compound has an IC(50) of 200 nM and EC(50) of 100 nM, which is a significant improvement over the starting inhibitor (1). The X-ray complex structure of 1 with HCV NS5B was obtained at a resolution of 2.2A, revealing that the inhibitor is covalently linked with Cys 366 of the 'primer-grip'. Furthermore, it makes considerable contacts with the C-terminus, beta-loop, and more importantly, to the active-site of the enzyme. The uniqueness of this binding mode offers a new insight for the rational design of novel inhibitors for HCV NS5B polymerase.

About this Structure

2IJN is a Single protein structure of sequence from Hepatitis c virus subtype 1b. Full crystallographic information is available from OCA.

Reference

Isothiazoles as active-site inhibitors of HCV NS5B polymerase., Yan S, Appleby T, Gunic E, Shim JH, Tasu T, Kim H, Rong F, Chen H, Hamatake R, Wu JZ, Hong Z, Yao N, Bioorg Med Chem Lett. 2007 Jan 1;17(1):28-33. Epub 2006 Oct 5. PMID:17049853 Page seeded by OCA on Sun May 4 07:34:51 2008

Proteopedia Page Contributors and Editors (what is this?)

OCA

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