7s19 - Revision history

OCA at 16:41, 18 October 2023

OCA — Wed, 18 Oct 2023 16:41:41 GMT

←Older revision		Revision as of 16:41, 18 October 2023
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	<StructureSection load='7s19' size='340' side='right'caption='[[7s19]], [[Resolution\|resolution]] 2.08Å' scene=''>		<StructureSection load='7s19' size='340' side='right'caption='[[7s19]], [[Resolution\|resolution]] 2.08Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[7s19]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7S19 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7S19 FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[7s19]] is a 1 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=7S19 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7S19 FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=83K:N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[(1H-indol-3-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide'>83K</scene~~></td></tr>~~	+	</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models\|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution\|Resolution]] 2.08Å</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='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=83K:N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[(1H-indol-3-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide'>83K</scene></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=7s19 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7s19 OCA], [https://pdbe.org/7s19 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7s19 RCSB], [https://www.ebi.ac.uk/pdbsum/7s19 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7s19 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=7s19 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7s19 OCA], [https://pdbe.org/7s19 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7s19 RCSB], [https://www.ebi.ac.uk/pdbsum/7s19 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7s19 ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
-	[[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.	+	[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.
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
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	</div>		</div>
	<div class="pdbe-citations 7s19" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 7s19" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Cruzain\|Cruzain]]
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: Cruzipain]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: ~~Podust, L M~~]]	+	[[Category: Trypanosoma cruzi]]
-	[[Category: ~~Sharma, V~~]]	+	[[Category: Podust LM]]
-	[[Category: ~~Cruzain]]~~	+	[[Category: Sharma V]]
-	~~[[Category: Cycteine protease]]~~	+
-	~~[[Category: Gallinamide]]~~	+
-	~~[[Category: Hydrolase~~]]	+

OCA at 12:00, 23 March 2022

OCA — Wed, 23 Mar 2022 12:00:12 GMT

←Older revision		Revision as of 12:00, 23 March 2022
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	==Crystal structure of cruzain with gallinamide analog from 2-indolyl series==		==Crystal structure of cruzain with gallinamide analog from 2-indolyl series==
-	<StructureSection load='7s19' size='340' side='right'caption='[[7s19]]' scene=''>	+	<StructureSection load='7s19' size='340' side='right'caption='[[7s19]], [[Resolution\|resolution]] 2.08Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7S19 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7S19 FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[7s19]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7S19 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7S19 FirstGlance]. <br>
-	</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=7s19 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7s19 OCA], [https://pdbe.org/7s19 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7s19 RCSB], [https://www.ebi.ac.uk/pdbsum/7s19 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7s19 ProSAT]</span></td></tr>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=83K:N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[(1H-indol-3-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide'>83K</scene></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'>[https://proteopedia.org/fgij/fg.htm?mol=7s19 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7s19 OCA], [https://pdbe.org/7s19 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7s19 RCSB], [https://www.ebi.ac.uk/pdbsum/7s19 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7s19 ProSAT]</span></td></tr>
	</table>		</table>
		+	== Function ==
		+	[[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.
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Gallinamide A, a metabolite of the marine cyanobacterium Schizothrix sp., selectively inhibits cathepsin L-like cysteine proteases. We evaluated the potency of gallinamide A and 23 synthetic analogues against intracellular Trypanosoma cruzi amastigotes and the cysteine protease, cruzain. We determined the co-crystal structures of cruzain with gallinamide A and two synthetic analogues at approximately 2 A. SAR data revealed that the N-terminal end of gallinamide A is loosely bound and weakly contributes in drug-target interactions. At the C-terminus, the intramolecular pi-pi stacking interactions between the aromatic substituents at P1' and P1 restrict the bioactive conformation of the inhibitors, thus minimizing the entropic loss associated with target binding. Molecular dynamics simulations showed that in the absence of an aromatic group at P1, the substituent at P1' interacts with tryptophan-184. The P1-P1' interactions had no effect on anti-cruzain activity, whereas anti-T. cruzi potency increased by approximately fivefold, likely due to an increase in solubility/permeability of the analogues.
		+
		+	Intramolecular Interactions Enhance the Potency of Gallinamide A Analogues against Trypanosoma cruzi.,Barbosa Da Silva E, Sharma V, Hernandez-Alvarez L, Tang AH, Stoye A, O'Donoghue AJ, Gerwick WH, Payne RJ, McKerrow JH, Podust LM J Med Chem. 2022 Feb 21. doi: 10.1021/acs.jmedchem.1c02063. PMID:35188371<ref>PMID:35188371</ref>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 7s19" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Cruzipain]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Podust LM]]	+	[[Category: Podust, L M]]
-	[[Category: Sharma V]]	+	[[Category: Sharma, V]]
		+	[[Category: Cruzain]]
		+	[[Category: Cycteine protease]]
		+	[[Category: Gallinamide]]
		+	[[Category: Hydrolase]]

OCA at 06:21, 2 March 2022

OCA — Wed, 02 Mar 2022 06:21:30 GMT

←Older revision		Revision as of 06:21, 2 March 2022
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-	'''Unreleased structure'''

-	~~The entry~~ 7s19 ~~is ON HOLD until Sep 01 2023~~	+	==Crystal structure of cruzain with gallinamide analog from 2-indolyl series==
-		+	<StructureSection load='7s19' size='340' side='right'caption='[[7s19]]' scene=''>
-	~~Authors~~:	+	== Structural highlights ==
-		+	<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7S19 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7S19 FirstGlance]. <br>
-	~~Description~~:	+	</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=7s19 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7s19 OCA], [https://pdbe.org/7s19 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7s19 RCSB], [https://www.ebi.ac.uk/pdbsum/7s19 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7s19 ProSAT]</span></td></tr>
-	[[Category: ~~Unreleased~~ Structures]]	+	</table>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Large Structures]]
		+	[[Category: Podust LM]]
		+	[[Category: Sharma V]]

OCA at 07:44, 29 September 2021

OCA — Wed, 29 Sep 2021 07:44:57 GMT

←Older revision		Revision as of 07:44, 29 September 2021
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 7s19 is ON HOLD	+	The entry 7s19 is ON HOLD until Sep 01 2023

	Authors:		Authors:

OCA: Protected "7s19" [edit=sysop:move=sysop]

OCA — Wed, 08 Sep 2021 07:52:59 GMT

Protected "7s19" [edit=sysop:move=sysop]

←Older revision

Revision as of 07:52, 8 September 2021

OCA: New page: '''Unreleased structure''' The entry 7s19 is ON HOLD Authors: Description: Category: Unreleased Structures

OCA — Wed, 08 Sep 2021 07:52:58 GMT

New page: '''Unreleased structure''' The entry 7s19 is ON HOLD Authors: Description: Category: Unreleased Structures

New page

'''Unreleased structure'''

The entry 7s19 is ON HOLD

Authors:

Description:
[[Category: Unreleased Structures]]