1ito: Difference between revisions
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[[Image:1ito.jpg|left|200px]] | [[Image:1ito.jpg|left|200px]] | ||
'''Crystal Structure Analysis of Bovine Spleen Cathepsin B-E64c complex''' | {{Structure | ||
|PDB= 1ito |SIZE=350|CAPTION= <scene name='initialview01'>1ito</scene>, resolution 2.286Å | |||
|SITE= | |||
|LIGAND= <scene name='pdbligand=E6C:N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-2-METHYL-BUTANE'>E6C</scene> | |||
|ACTIVITY= [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] | |||
|GENE= | |||
}} | |||
'''Crystal Structure Analysis of Bovine Spleen Cathepsin B-E64c complex''' | |||
==Overview== | ==Overview== | ||
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==About this Structure== | ==About this Structure== | ||
1ITO is a [ | 1ITO is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Bos_taurus Bos taurus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1ITO OCA]. | ||
==Reference== | ==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:[http:// | 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:[http://www.ncbi.nlm.nih.gov/pubmed/12044902 12044902] | ||
[[Category: Bos taurus]] | [[Category: Bos taurus]] | ||
[[Category: Cathepsin B]] | [[Category: Cathepsin B]] | ||
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[[Category: e64c]] | [[Category: e64c]] | ||
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 11:54:47 2008'' | ||
Revision as of 09:54, 20 March 2008
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| 1ito, resolution 2.286Å | |||||||||||||
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| Ligands: | E6C | ||||||||||||
| Activity: | Cathepsin B, with EC number 3.4.22.1 | ||||||||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||||||||
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
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