2wbc

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[[Image:2wbc.jpg|left|200px]]<br /><applet load="2wbc" size="350" color="white" frame="true" align="right" spinBox="true"
 
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caption="2wbc, resolution 2.3&Aring;" />
 
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'''REFINED CRYSTAL STRUCTURE (2.3 ANGSTROM) OF A WINGED BEAN CHYMOTRYPSIN INHIBITOR AND LOCATION OF ITS SECOND REACTIVE SITE'''<br />
 
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==Overview==
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==REFINED CRYSTAL STRUCTURE (2.3 ANGSTROM) OF A WINGED BEAN CHYMOTRYPSIN INHIBITOR AND LOCATION OF ITS SECOND REACTIVE SITE==
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The crystal structure of a double-headed alpha-chymotrypsin inhibitor, WCI, from winged bean seeds has now been refined at 2.3 A resolution to an, R-factor of 18.7% for 9,897 reflections. The crystals belong to the, hexagonal space group P6(1)22 with cell parameters a = b = 61.8 A and c =, 212.8 A. The final model has a good stereochemistry and a root mean square, deviation of 0.011 A and 1.14 degrees from ideality for bond length and, bond angles, respectively. A total of 109 ordered solvent molecules were, localized in the structure. This improved structure at 2.3 A led to an, understanding of the mechanism of inhibition of the protein against, alpha-chymotrypsin. An analysis of this higher resolution structure also, helped us to predict the location of the second reactive site of the, protein, about which no previous biochemical information was available., The inhibitor structure is spherical and has twelve anti-parallel, beta-strands with connecting loops arranged in a characteristic, beta-trefoil fold common to other homologous serine protease inhibitors in, the Kunitz (STI) family as well as to some non homologous functionally, unrelated proteins. A wide variation in the surface loop regions is seen, in the latter ones.
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<StructureSection load='2wbc' size='340' side='right'caption='[[2wbc]], [[Resolution|resolution]] 2.30&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[2wbc]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Psophocarpus_tetragonolobus Psophocarpus tetragonolobus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2WBC OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2WBC FirstGlance]. <br>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.3&#8491;</td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=2wbc FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2wbc OCA], [https://pdbe.org/2wbc PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2wbc RCSB], [https://www.ebi.ac.uk/pdbsum/2wbc PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2wbc ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/ICW3_PSOTE ICW3_PSOTE] Inhibits alpha-chymotrypsin at the molar ratio of 1:2 in state of 1:1.
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== Evolutionary Conservation ==
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[[Image:Consurf_key_small.gif|200px|right]]
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Check<jmol>
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<jmolCheckbox>
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<scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/wb/2wbc_consurf.spt"</scriptWhenChecked>
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<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview03.spt</scriptWhenUnchecked>
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<text>to colour the structure by Evolutionary Conservation</text>
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</jmolCheckbox>
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</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/main_output.php?pdb_ID=2wbc ConSurf].
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<div style="clear:both"></div>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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The crystal structure of a double-headed alpha-chymotrypsin inhibitor, WCI, from winged bean seeds has now been refined at 2.3 A resolution to an R-factor of 18.7% for 9,897 reflections. The crystals belong to the hexagonal space group P6(1)22 with cell parameters a = b = 61.8 A and c = 212.8 A. The final model has a good stereochemistry and a root mean square deviation of 0.011 A and 1.14 degrees from ideality for bond length and bond angles, respectively. A total of 109 ordered solvent molecules were localized in the structure. This improved structure at 2.3 A led to an understanding of the mechanism of inhibition of the protein against alpha-chymotrypsin. An analysis of this higher resolution structure also helped us to predict the location of the second reactive site of the protein, about which no previous biochemical information was available. The inhibitor structure is spherical and has twelve anti-parallel beta-strands with connecting loops arranged in a characteristic beta-trefoil fold common to other homologous serine protease inhibitors in the Kunitz (STI) family as well as to some non homologous functionally unrelated proteins. A wide variation in the surface loop regions is seen in the latter ones.
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==About this Structure==
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Refined crystal structure (2.3 A) of a double-headed winged bean alpha-chymotrypsin inhibitor and location of its second reactive site.,Dattagupta JK, Podder A, Chakrabarti C, Sen U, Mukhopadhyay D, Dutta SK, Singh M Proteins. 1999 May 15;35(3):321-31. PMID:10328267<ref>PMID:10328267</ref>
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2WBC is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Psophocarpus_tetragonolobus Psophocarpus tetragonolobus]. Known structural/functional Sites: <scene name='pdbsite=1ST:This+Is+The+First+Reactive+Site+Of+Chymotrypsin+Inhibito+...'>1ST</scene> and <scene name='pdbsite=2ND:This+Is+The+Second+Reactive+Site+Of+Chymotrypsin+Inhibit+...'>2ND</scene>. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2WBC OCA].
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==Reference==
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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Refined crystal structure (2.3 A) of a double-headed winged bean alpha-chymotrypsin inhibitor and location of its second reactive site., Dattagupta JK, Podder A, Chakrabarti C, Sen U, Mukhopadhyay D, Dutta SK, Singh M, Proteins. 1999 May 15;35(3):321-31. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=10328267 10328267]
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</div>
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[[Category: Psophocarpus tetragonolobus]]
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<div class="pdbe-citations 2wbc" style="background-color:#fffaf0;"></div>
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[[Category: Single protein]]
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[[Category: Chakrabarti, C.]]
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[[Category: Dattagupta, J.K.]]
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[[Category: Dutta, S.K.]]
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[[Category: Mukhopadhyay, D.]]
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[[Category: Podder, A.]]
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[[Category: Sen, U.]]
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[[Category: Singh, M.]]
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[[Category: serine protease inhibitor]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Feb 3 10:51:31 2008''
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==See Also==
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*[[Chymotrypsin inhibitor 3D structures|Chymotrypsin inhibitor 3D structures]]
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== References ==
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<references/>
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__TOC__
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</StructureSection>
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[[Category: Large Structures]]
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[[Category: Psophocarpus tetragonolobus]]
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[[Category: Chakrabarti C]]
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[[Category: Dattagupta JK]]
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[[Category: Dutta SK]]
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[[Category: Mukhopadhyay D]]
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[[Category: Podder A]]
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[[Category: Sen U]]
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[[Category: Singh M]]

Current revision

REFINED CRYSTAL STRUCTURE (2.3 ANGSTROM) OF A WINGED BEAN CHYMOTRYPSIN INHIBITOR AND LOCATION OF ITS SECOND REACTIVE SITE

PDB ID 2wbc

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