3hd3 - Revision history

OCA at 11:58, 13 October 2021

2021-10-13T11:58:14Z

←Older revision		Revision as of 11:58, 13 October 2021
Line 1:		Line 1:

	==High resolution crystal structure of cruzain bound to the vinyl sulfone inhibitor SMDC-256047==		==High resolution crystal structure of cruzain bound to the vinyl sulfone inhibitor SMDC-256047==
-	<StructureSection load='3hd3' size='340' side='right' caption='[[3hd3]], [[Resolution\|resolution]] 1.75Å' scene=''>	+	<StructureSection load='3hd3' size='340' side='right'caption='[[3hd3]], [[Resolution\|resolution]] 1.75Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[3hd3]] is a 2 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/Trycr Trycr]. 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 [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=3HD3 FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3hd3]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Trycr Trycr]. 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>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><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>	+	</td></tr><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>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">cruzain ([~~http~~://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=5693 TRYCR])</td></tr>	+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">cruzain ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=5693 TRYCR])</td></tr>
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[~~http~~://en.wikipedia.org/wiki/Cruzipain Cruzipain], with EC number [~~http~~://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.22.51 3.4.22.51] </span></td></tr>	+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/Cruzipain Cruzipain], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.22.51 3.4.22.51] </span></td></tr>
-	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=3hd3 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3hd3 OCA], [~~http~~://pdbe.org/3hd3 PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=3hd3 RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/3hd3 PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=3hd3 ProSAT]</span></td></tr>	+	<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>
	</table>		</table>
	== Function ==		== Function ==
-	[[~~http~~://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.	+	[[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.
	== Evolutionary Conservation ==		== Evolutionary Conservation ==
	[[Image:Consurf_key_small.gif\|200px\|right]]		[[Image:Consurf_key_small.gif\|200px\|right]]
Line 38:		Line 38:
	</StructureSection>		</StructureSection>
	[[Category: Cruzipain]]		[[Category: Cruzipain]]
		+	[[Category: Large Structures]]
	[[Category: Trycr]]		[[Category: Trycr]]
	[[Category: Brinen, L S]]		[[Category: Brinen, L S]]

OCA at 07:45, 12 December 2018

2018-12-12T07:45:04Z

←Older revision		Revision as of 07:45, 12 December 2018
Line 1:		Line 1:
		+
	==High resolution crystal structure of cruzain bound to the vinyl sulfone inhibitor SMDC-256047==		==High resolution crystal structure of cruzain bound to the vinyl sulfone inhibitor SMDC-256047==
	<StructureSection load='3hd3' size='340' side='right' caption='[[3hd3]], [[Resolution\|resolution]] 1.75Å' scene=''>		<StructureSection load='3hd3' size='340' side='right' caption='[[3hd3]], [[Resolution\|resolution]] 1.75Å' scene=''>
Line 6:		Line 7:
	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">cruzain ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=5693 TRYCR])</td></tr>		<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">cruzain ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=5693 TRYCR])</td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Cruzipain Cruzipain], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.22.51 3.4.22.51] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Cruzipain Cruzipain], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.22.51 3.4.22.51] </span></td></tr>
-	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3hd3 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3hd3 OCA], [http://pdbe.org/3hd3 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3hd3 RCSB], [http://www.ebi.ac.uk/pdbsum/3hd3 PDBsum]</span></td></tr>	+	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3hd3 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3hd3 OCA], [http://pdbe.org/3hd3 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3hd3 RCSB], [http://www.ebi.ac.uk/pdbsum/3hd3 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=3hd3 ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
Line 14:		Line 15:
	Check<jmol>		Check<jmol>
	<jmolCheckbox>		<jmolCheckbox>
-	<scriptWhenChecked>select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/hd/3hd3_consurf.spt"</scriptWhenChecked>	+	<scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/hd/3hd3_consurf.spt"</scriptWhenChecked>
	<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>		<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
	<text>to colour the structure by Evolutionary Conservation</text>		<text>to colour the structure by Evolutionary Conservation</text>
Line 29:		Line 30:
	</div>		</div>
	<div class="pdbe-citations 3hd3" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 3hd3" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Cruzain\|Cruzain]]
	== References ==		== References ==
	<references/>		<references/>

OCA at 05:45, 9 February 2016

2016-02-09T05:45:27Z

←Older revision		Revision as of 05:45, 9 February 2016
Line 2:		Line 2:
	<StructureSection load='3hd3' size='340' side='right' caption='[[3hd3]], [[Resolution\|resolution]] 1.75Å' scene=''>		<StructureSection load='3hd3' size='340' side='right' caption='[[3hd3]], [[Resolution\|resolution]] 1.75Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[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]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3HD3 FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3hd3]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Trycr Trycr]. 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 [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3HD3 FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><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>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><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>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">cruzain ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=5693 ~~Trypanosoma cruzi~~])</td></tr>	+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">cruzain ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=5693 TRYCR])</td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Cruzipain Cruzipain], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.22.51 3.4.22.51] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Cruzipain Cruzipain], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.22.51 3.4.22.51] </span></td></tr>
-	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3hd3 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3hd3 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3hd3 RCSB], [http://www.ebi.ac.uk/pdbsum/3hd3 PDBsum]</span></td></tr>	+	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3hd3 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3hd3 OCA], [http://pdbe.org/3hd3 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3hd3 RCSB], [http://www.ebi.ac.uk/pdbsum/3hd3 PDBsum]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
Line 18:		Line 18:
	<text>to colour the structure by Evolutionary Conservation</text>		<text>to colour the structure by Evolutionary Conservation</text>
	</jmolCheckbox>		</jmolCheckbox>
-	</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/~~chain_selection~~.php?pdb_ID=~~2ata~~ ConSurf].	+	</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].
	<div style="clear:both"></div>		<div style="clear:both"></div>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
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	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>		From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
	</div>		</div>
		+	<div class="pdbe-citations 3hd3" style="background-color:#fffaf0;"></div>
	== References ==		== References ==
	<references/>		<references/>
Line 33:		Line 34:
	</StructureSection>		</StructureSection>
	[[Category: Cruzipain]]		[[Category: Cruzipain]]
-	[[Category: ~~Trypanosoma cruzi~~]]	+	[[Category: Trycr]]
	[[Category: Brinen, L S]]		[[Category: Brinen, L S]]
	[[Category: Debnath, M]]		[[Category: Debnath, M]]

OCA at 04:49, 25 December 2014

2014-12-25T04:49:27Z

←Older revision		Revision as of 04:49, 25 December 2014
Line 3:		Line 3:
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[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]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3HD3 FirstGlance]. <br>		<table><tr><td colspan='2'>[[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]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3HD3 FirstGlance]. <br>
-	</td></tr><tr><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><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><br>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><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>
-	<tr><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">cruzain ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=5693 Trypanosoma cruzi])</td></tr>	+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">cruzain ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=5693 Trypanosoma cruzi])</td></tr>
-	<tr><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Cruzipain Cruzipain], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.22.51 3.4.22.51] </span></td></tr>	+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Cruzipain Cruzipain], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.22.51 3.4.22.51] </span></td></tr>
-	<tr><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3hd3 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3hd3 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3hd3 RCSB], [http://www.ebi.ac.uk/pdbsum/3hd3 PDBsum]</span></td></tr>	+	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3hd3 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3hd3 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3hd3 RCSB], [http://www.ebi.ac.uk/pdbsum/3hd3 PDBsum]</span></td></tr>
-	<table>	+	</table>
		+	== Function ==
		+	[[http://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.
	== Evolutionary Conservation ==		== Evolutionary Conservation ==
	[[Image:Consurf_key_small.gif\|200px\|right]]		[[Image:Consurf_key_small.gif\|200px\|right]]
Line 24:		Line 26:
	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>		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>

-	From ~~MEDLINEÂ®~~/~~PubMedÂ®~~, a database of the U.S. National Library of Medicine.<br>	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
	</div>		</div>
	== References ==		== References ==
Line 32:		Line 34:
	[[Category: Cruzipain]]		[[Category: Cruzipain]]
	[[Category: Trypanosoma cruzi]]		[[Category: Trypanosoma cruzi]]
-	[[Category: Brinen, L S.]]	+	[[Category: Brinen, L S]]
-	[[Category: Debnath, M.]]	+	[[Category: Debnath, M]]
-	[[Category: Kerr, I D.]]	+	[[Category: Kerr, I D]]
	[[Category: Autocatalytic cleavage]]		[[Category: Autocatalytic cleavage]]
	[[Category: Cysteine protease]]		[[Category: Cysteine protease]]

OCA at 09:44, 21 May 2014

2014-05-21T09:44:07Z

←Older revision		Revision as of 09:44, 21 May 2014
Line 1:		Line 1:
-	[[~~Image:~~3hd3.~~png~~\|~~left~~\|200px]]	+	==High resolution crystal structure of cruzain bound to the vinyl sulfone inhibitor SMDC-256047==
		+	<StructureSection load='3hd3' size='340' side='right' caption='[[3hd3]], [[Resolution\|resolution]] 1.75Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[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]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3HD3 FirstGlance]. <br>
		+	</td></tr><tr><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><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><br>
		+	<tr><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">cruzain ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=5693 Trypanosoma cruzi])</td></tr>
		+	<tr><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Cruzipain Cruzipain], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.22.51 3.4.22.51] </span></td></tr>
		+	<tr><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3hd3 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3hd3 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3hd3 RCSB], [http://www.ebi.ac.uk/pdbsum/3hd3 PDBsum]</span></td></tr>
		+	<table>
		+	== Evolutionary Conservation ==
		+	[[Image:Consurf_key_small.gif\|200px\|right]]
		+	Check<jmol>
		+	<jmolCheckbox>
		+	<scriptWhenChecked>select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/hd/3hd3_consurf.spt"</scriptWhenChecked>
		+	<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
		+	<text>to colour the structure by Evolutionary Conservation</text>
		+	</jmolCheckbox>
		+	</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/chain_selection.php?pdb_ID=2ata ConSurf].
		+	<div style="clear:both"></div>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	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.

-	~~<!-~~-	+	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>
-	~~The line below this paragraph~~, ~~containing "STRUCTURE_3hd3"~~, ~~creates the "Structure Box" on the page~~.	+
-	~~You may change the PDB parameter~~ (~~which sets the PDB file loaded into the applet~~)	+
-	~~or the SCENE parameter (which sets the initial scene displayed when the page is loaded),~~	+
-	~~or leave the SCENE parameter empty for the default display.~~	+
-	-->	+
-	~~{{STRUCTURE_3hd3\| PDB=3hd3 \| SCENE= }}~~	+

-	~~===High resolution crystal structure~~ of ~~cruzain bound to~~ the ~~vinyl sulfone inhibitor SMDC-256047===~~	+	From MEDLINEÂ®/PubMedÂ®, a database of the U.S. National Library of Medicine.<br>
-		+	</div>
-		+	== References ==
-	~~<!--~~	+	<references/>
-	~~The line below this paragraph, {{ABSTRACT_PUBMED_19773167}}, adds the Publication Abstract to the page~~	+	__TOC__
-	~~(as it appears on PubMed at http://www~~.~~pubmed~~.~~gov), where 19773167 is the PubMed ID number~~.	+	</StructureSection>
-	-->	+
-	~~{{ABSTRACT_PUBMED_19773167}}~~	+
-		+
-	~~==About this Structure==~~	+
-	~~[[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].~~	+
-		+
-	==~~Reference~~==	+
-	<~~ref group="xtra">PMID:019773167<~~/~~ref~~><~~references group="xtra"~~/>	+
	[[Category: Cruzipain]]		[[Category: Cruzipain]]
	[[Category: Trypanosoma cruzi]]		[[Category: Trypanosoma cruzi]]

OCA: Protected "3hd3" [edit=sysop:move=sysop]

2012-06-02T09:22:28Z

Protected "3hd3" [edit=sysop:move=sysop]

←Older revision

Revision as of 09:22, 2 June 2012