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1ito

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[[Image:1ito.jpg|left|200px]]
[[Image:1ito.jpg|left|200px]]
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{{Structure
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|PDB= 1ito |SIZE=350|CAPTION= <scene name='initialview01'>1ito</scene>, resolution 2.286&Aring;
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The line below this paragraph, containing "STRUCTURE_1ito", creates the "Structure Box" on the page.
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|SITE=
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|LIGAND= <scene name='pdbligand=E6C:N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-2-METHYL-BUTANE'>E6C</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/Cathepsin_B Cathepsin B], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.22.1 3.4.22.1] </span>
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{{STRUCTURE_1ito| PDB=1ito | SCENE= }}
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|RELATEDENTRY=[[1dqd|1DQD]]
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1ito FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1ito OCA], [http://www.ebi.ac.uk/pdbsum/1ito PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=1ito RCSB]</span>
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'''Crystal Structure Analysis of Bovine Spleen Cathepsin B-E64c complex'''
'''Crystal Structure Analysis of Bovine Spleen Cathepsin B-E64c complex'''
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[[Category: Tomoo, T.]]
[[Category: Tomoo, T.]]
[[Category: Yamamoto, A.]]
[[Category: Yamamoto, A.]]
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[[Category: cathepsin b]]
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[[Category: Cathepsin b]]
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[[Category: cysteine protease]]
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[[Category: Cysteine protease]]
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[[Category: e64c]]
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[[Category: E64c]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Fri May 2 20:24:00 2008''
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Revision as of 17:24, 2 May 2008

Image:1ito.jpg

Template:STRUCTURE 1ito

Crystal Structure Analysis of Bovine Spleen Cathepsin B-E64c complex


Overview

In order to elucidate the substrate specificity of the Sn subsites (n=1-3) of cathepsin B, its crystal structure inhibited by E64c [(+)-(2S,3S)-3-(1-[N-(3-methylbutyl)amino]-leucylcarbonyl)oxirane-2-carbox ylic acid] was analyzed by the X-ray diffraction method. Iterative manual rebuilding and convenient conjugate refinement of structure decreased R- and free R-factors to 19.7% and to 23.9%, respectively, where 130 water molecules were included for the refinement using 14,759 independent reflections from 10 to 2.3 A resolution. The epoxy carbonyl carbon of E64c was covalently bonded to the Cys(29) S(gamma) atom and the remaining parts were located at Sn subsites (n=1-3). The substrate specificity of these subsites was characterized based on their interactions with the inhibitor. Base on these structural data, we developed a novel cathepsin B-specific noncovalent-type inhibitor, which may bind to S2'-S3. The molecular design of possessing structural elements of both CA074 and E64c, assisted by energy minimization and molecular dynamics (MD) simulation, may lead to a new lead noncovalent-type inhibitor.

About this Structure

1ITO is a Single protein structure of sequence from Bos taurus. Full crystallographic information is available from OCA.

Reference

Structural basis for development of cathepsin B-specific noncovalent-type inhibitor: crystal structure of cathepsin B-E64c complex., Yamamoto A, Tomoo K, Matsugi K, Hara T, In Y, Murata M, Kitamura K, Ishida T, Biochim Biophys Acta. 2002 Jun 3;1597(2):244-51. PMID:12044902 Page seeded by OCA on Fri May 2 20:24:00 2008

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