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1ito

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{{STRUCTURE_1ito| PDB=1ito | SCENE= }}
{{STRUCTURE_1ito| PDB=1ito | SCENE= }}
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'''Crystal Structure Analysis of Bovine Spleen Cathepsin B-E64c complex'''
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===Crystal Structure Analysis of Bovine Spleen Cathepsin B-E64c complex===
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==Overview==
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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.
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(as it appears on PubMed at http://www.pubmed.gov), where 12044902 is the PubMed ID number.
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{{ABSTRACT_PUBMED_12044902}}
==About this Structure==
==About this Structure==
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[[Category: Cysteine protease]]
[[Category: Cysteine protease]]
[[Category: E64c]]
[[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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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Tue Jul 1 13:58:52 2008''

Revision as of 10:58, 1 July 2008

Image:1ito.png

Template:STRUCTURE 1ito

Crystal Structure Analysis of Bovine Spleen Cathepsin B-E64c complex

Template:ABSTRACT PUBMED 12044902

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

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