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1ito

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[[Image:1ito.jpg|left|200px]]<br /><applet load="1ito" size="350" color="white" frame="true" align="right" spinBox="true"
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[[Image:1ito.jpg|left|200px]]
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caption="1ito, resolution 2.286&Aring;" />
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'''Crystal Structure Analysis of Bovine Spleen Cathepsin B-E64c complex'''<br />
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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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|SITE=
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|LIGAND= <scene name='pdbligand=E6C:N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-2-METHYL-BUTANE'>E6C</scene>
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|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]
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|GENE=
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}}
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'''Crystal Structure Analysis of Bovine Spleen Cathepsin B-E64c complex'''
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==Overview==
==Overview==
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==About this Structure==
==About this Structure==
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1ITO is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Bos_taurus Bos taurus] with <scene name='pdbligand=E6C:'>E6C</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Active as [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] Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1ITO OCA].
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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==
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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://ispc.weizmann.ac.il//pmbin/getpm?pmid=12044902 12044902]
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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]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 13:15:41 2008''
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''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

Image:1ito.jpg


PDB ID 1ito

Drag the structure with the mouse to rotate
, resolution 2.286Å
Ligands:
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

Page seeded by OCA on Thu Mar 20 11:54:47 2008

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