3hd3

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[[Image:3hd3.png|left|200px]]
 
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==High resolution crystal structure of cruzain bound to the vinyl sulfone inhibitor SMDC-256047==
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The line below this paragraph, containing "STRUCTURE_3hd3", creates the "Structure Box" on the page.
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<StructureSection load='3hd3' size='340' side='right'caption='[[3hd3]], [[Resolution|resolution]] 1.75&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[3hd3]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Trypanosoma_cruzi Trypanosoma cruzi]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3HD3 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3HD3 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]] 1.75&#8491;</td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=25B:(1R,2R)-2-[(4-CHLOROPHENYL)CARBONYL]-N-{(1S)-1-[2-(PHENYLSULFONYL)ETHYL]PENTYL}CYCLOHEXANECARBOXAMIDE'>25B</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=EOH:ETHANOL'>EOH</scene>, <scene name='pdbligand=PEG:DI(HYDROXYETHYL)ETHER'>PEG</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
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{{STRUCTURE_3hd3| PDB=3hd3 | SCENE= }}
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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=3hd3 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3hd3 OCA], [https://pdbe.org/3hd3 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3hd3 RCSB], [https://www.ebi.ac.uk/pdbsum/3hd3 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3hd3 ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/CYSP_TRYCR CYSP_TRYCR] Hydrolyzes chromogenic peptides at the carboxyl Arg or Lys; requires at least one more amino acid, preferably Arg, Phe, Val or Leu, between the terminal Arg or Lys and the amino-blocking group. The cysteine protease may play an important role in the development and differentiation of the parasites at several stages of their life cycle.
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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/hd/3hd3_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=3hd3 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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We describe here the identification of non-peptidic vinylsulfones that inhibit parasite cysteine proteases in vitro and inhibit the growth of Trypanosoma brucei brucei parasites in culture. A high resolution (1.75 A) co-crystal structure of 8a bound to cruzain reveals how the non-peptidic P2/P3 moiety in such analogs bind the S2 and S3 subsites of the protease, effectively recapitulating important binding interactions present in more traditional peptide-based protease inhibitors and natural substrates.
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===High resolution crystal structure of cruzain bound to the vinyl sulfone inhibitor SMDC-256047===
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Novel non-peptidic vinylsulfones targeting the S2 and S3 subsites of parasite cysteine proteases.,Bryant C, Kerr ID, Debnath M, Ang KK, Ratnam J, Ferreira RS, Jaishankar P, Zhao D, Arkin MR, McKerrow JH, Brinen LS, Renslo AR Bioorg Med Chem Lett. 2009 Nov 1;19(21):6218-21. Epub 2009 Sep 3. PMID:19773167<ref>PMID:19773167</ref>
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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<div class="pdbe-citations 3hd3" style="background-color:#fffaf0;"></div>
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==See Also==
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The line below this paragraph, {{ABSTRACT_PUBMED_19773167}}, adds the Publication Abstract to the page
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*[[Cruzain|Cruzain]]
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(as it appears on PubMed at http://www.pubmed.gov), where 19773167 is the PubMed ID number.
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== References ==
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<references/>
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{{ABSTRACT_PUBMED_19773167}}
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__TOC__
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</StructureSection>
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==About this Structure==
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[[Category: Large Structures]]
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[[3hd3]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Trypanosoma_cruzi Trypanosoma cruzi]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3HD3 OCA].
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==Reference==
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<ref group="xtra">PMID:019773167</ref><references group="xtra"/>
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[[Category: Cruzipain]]
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[[Category: Trypanosoma cruzi]]
[[Category: Trypanosoma cruzi]]
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[[Category: Brinen, L S.]]
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[[Category: Brinen LS]]
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[[Category: Debnath, M.]]
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[[Category: Debnath M]]
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[[Category: Kerr, I D.]]
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[[Category: Kerr ID]]
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[[Category: Autocatalytic cleavage]]
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[[Category: Cysteine protease]]
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[[Category: Disulfide bond]]
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[[Category: Glycoprotein]]
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[[Category: Hydrolase]]
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[[Category: Protease]]
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[[Category: Thiol protease]]
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[[Category: Zymogen]]
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Current revision

High resolution crystal structure of cruzain bound to the vinyl sulfone inhibitor SMDC-256047

PDB ID 3hd3

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OCA

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