7jwx - Revision history

OCA at 15:13, 18 October 2023

2023-10-18T15:13:15Z

←Older revision		Revision as of 15:13, 18 October 2023
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	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[7jwx]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/Bos_taurus Bos taurus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7JWX OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7JWX FirstGlance]. <br>		<table><tr><td colspan='2'>[[7jwx]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/Bos_taurus Bos taurus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7JWX OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7JWX FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=VN1:4-[(1-{(1S,2S)-1-[1-(4-aminobutyl)-1H-1,2,3-triazol-4-yl]-2-methylbutyl}-1H-1,2,3-triazol-4-yl)methoxy]-3-methoxybenzene-1-carboximidamide'>VN1</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]] 2.38Å</td></tr>
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/Trypsin Trypsin], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.21.4 3.4.21.4] </span></td></tr>	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=VN1:4-[(1-{(1S,2S)-1-[1-(4-aminobutyl)-1H-1,2,3-triazol-4-yl]-2-methylbutyl}-1H-1,2,3-triazol-4-yl)methoxy]-3-methoxybenzene-1-carboximidamide'>VN1</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=7jwx FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7jwx OCA], [https://pdbe.org/7jwx PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7jwx RCSB], [https://www.ebi.ac.uk/pdbsum/7jwx PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7jwx 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=7jwx FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7jwx OCA], [https://pdbe.org/7jwx PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7jwx RCSB], [https://www.ebi.ac.uk/pdbsum/7jwx PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7jwx ProSAT]</span></td></tr>
	</table>		</table>
		+	== Function ==
		+	[https://www.uniprot.org/uniprot/TRY1_BOVIN TRY1_BOVIN]
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 17:		Line 19:
	</div>		</div>
	<div class="pdbe-citations 7jwx" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 7jwx" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Trypsin 3D structures\|Trypsin 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
Line 23:		Line 28:
	[[Category: Bos taurus]]		[[Category: Bos taurus]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	~~[[Category: Trypsin]]~~	+	[[Category: Laganowsky A]]
-	[[Category: Laganowsky, A]]	+	[[Category: Packianathan C]]
-	[[Category: Packianathan, C]]	+
-	~~[[Category: Hydrolase]]~~	+
-	~~[[Category: Hydrolase inhibitor]]~~	+
-	~~[[Category: Hydrolase-hydrolase inhibitor complex~~]]	+

OCA at 07:16, 16 March 2022

2022-03-16T07:16:39Z

←Older revision		Revision as of 07:16, 16 March 2022
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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=7jwx FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7jwx OCA], [https://pdbe.org/7jwx PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7jwx RCSB], [https://www.ebi.ac.uk/pdbsum/7jwx PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7jwx 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=7jwx FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7jwx OCA], [https://pdbe.org/7jwx PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7jwx RCSB], [https://www.ebi.ac.uk/pdbsum/7jwx PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7jwx ProSAT]</span></td></tr>
	</table>		</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Examination of a series of naturally-occurring trypsin inhibitor proteins, led to identification of a set of three residues (which we call the "interface triplet") to be determinant of trypsin binding affinity, hence excellent templates for small molecule mimicry. Consequently, we attempted to use the Exploring Key Orientation (EKO) strategy developed in our lab to evaluate small molecules that mimic the interface triplet regions of natural trypsin inhibitors, and hence potentially might bind and inhibit the catalytic activity of trypsin. A bis-triazole scaffold ("TT-mer") was the most promising of the molecules evaluated in silico. Twelve such compounds were synthesized and assayed against trypsin, among which the best showed a Kd of 2.1 muM. X-ray crystallography revealed a high degree of matching between an illustrative TT-mer's actual binding mode and that of the mimics that overlaid the interface triplet in the crystal structure. Deviation of the third side chain from the PPI structure seems to be due to alleviation of an unfavorable dipole-dipole interaction in the small molecule's actual bound conformation.
		+
		+	Small molecule peptidomimetic trypsin inhibitors: validation of an EKO binding mode, but with a twist.,Lyu RL, Joy S, Packianathan C, Laganowsky A, Burgess K Org Biomol Chem. 2022 Mar 9;20(10):2075-2080. doi: 10.1039/d1ob02127c. PMID:35225309<ref>PMID:35225309</ref>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 7jwx" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>

OCA at 08:39, 23 February 2022

2022-02-23T08:39:19Z

←Older revision		Revision as of 08:39, 23 February 2022
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	==Crystal Structure of Trypsin Bound O-methyl Benzamidine==		==Crystal Structure of Trypsin Bound O-methyl Benzamidine==
-	<StructureSection load='7jwx' size='340' side='right'caption='[[7jwx]]' scene=''>	+	<StructureSection load='7jwx' size='340' side='right'caption='[[7jwx]], [[Resolution\|resolution]] 2.38Å' 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=7JWX OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7JWX FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[7jwx]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/Bos_taurus Bos taurus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7JWX OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7JWX 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=7jwx FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7jwx OCA], [https://pdbe.org/7jwx PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7jwx RCSB], [https://www.ebi.ac.uk/pdbsum/7jwx PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7jwx 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=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=VN1:4-[(1-{(1S,2S)-1-[1-(4-aminobutyl)-1H-1,2,3-triazol-4-yl]-2-methylbutyl}-1H-1,2,3-triazol-4-yl)methoxy]-3-methoxybenzene-1-carboximidamide'>VN1</scene></td></tr>
		+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/Trypsin Trypsin], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.21.4 3.4.21.4] </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=7jwx FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7jwx OCA], [https://pdbe.org/7jwx PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7jwx RCSB], [https://www.ebi.ac.uk/pdbsum/7jwx PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7jwx ProSAT]</span></td></tr>
	</table>		</table>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Bos taurus]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Laganowsky A]]	+	[[Category: Trypsin]]
-	[[Category: Packianathan C]]	+	[[Category: Laganowsky, A]]
		+	[[Category: Packianathan, C]]
		+	[[Category: Hydrolase]]
		+	[[Category: Hydrolase inhibitor]]
		+	[[Category: Hydrolase-hydrolase inhibitor complex]]

OCA at 10:18, 4 August 2021

2021-08-04T10:18:47Z

←Older revision		Revision as of 10:18, 4 August 2021
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 7jwx ~~is ON HOLD~~	+	==Crystal Structure of Trypsin Bound O-methyl Benzamidine==
-		+	<StructureSection load='7jwx' size='340' side='right'caption='[[7jwx]]' scene=''>
-	~~Authors~~: ~~Packianathan~~, C., ~~Laganowsky~~, A.	+	== Structural highlights ==
-		+	<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7JWX OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7JWX FirstGlance]. <br>
-	~~Description~~: ~~Crystal Structure of Trypsin Bound O~~-~~methyl Benzamidine~~	+	</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=7jwx FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7jwx OCA], [https://pdbe.org/7jwx PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7jwx RCSB], [https://www.ebi.ac.uk/pdbsum/7jwx PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7jwx ProSAT]</span></td></tr>
-	[[Category: ~~Unreleased~~ Structures]]	+	</table>
-	[[Category: ~~Packianathan, C~~]]	+	__TOC__
-	[[Category: ~~Laganowsky, A~~]]	+	</StructureSection>
		+	[[Category: Large Structures]]
		+	[[Category: Laganowsky A]]
		+	[[Category: Packianathan C]]

OCA at 07:40, 9 September 2020

2020-09-09T07:40:52Z

←Older revision		Revision as of 07:40, 9 September 2020
Line 5:		Line 5:
	Authors: Packianathan, C., Laganowsky, A.		Authors: Packianathan, C., Laganowsky, A.

-	Description: ~~crystal structure~~ of Trypsin Bound O-methyl Benzamidine	+	Description: Crystal Structure of Trypsin Bound O-methyl Benzamidine
	[[Category: Unreleased Structures]]		[[Category: Unreleased Structures]]
-	[[Category: Laganowsky, A]]
	[[Category: Packianathan, C]]		[[Category: Packianathan, C]]
		+	[[Category: Laganowsky, A]]

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

2020-09-02T05:25:59Z

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

←Older revision

Revision as of 05:25, 2 September 2020

OCA: New page: '''Unreleased structure''' The entry 7jwx is ON HOLD Authors: Packianathan, C., Laganowsky, A. Description: crystal structure of Trypsin Bound O-methyl Benzamidine [[Category: Unreleas...

2020-09-02T05:25:58Z

New page: '''Unreleased structure''' The entry 7jwx is ON HOLD Authors: Packianathan, C., Laganowsky, A. Description: crystal structure of Trypsin Bound O-methyl Benzamidine [[Category: Unreleas...

New page

'''Unreleased structure'''

The entry 7jwx is ON HOLD

Authors: Packianathan, C., Laganowsky, A.

Description: crystal structure of Trypsin Bound O-methyl Benzamidine
[[Category: Unreleased Structures]]
[[Category: Laganowsky, A]]
[[Category: Packianathan, C]]