4guy - Revision history

OCA at 14:02, 8 November 2023

2023-11-08T14:02:00Z

← Older revision		Revision as of 14:02, 8 November 2023
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	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4guy]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. This structure supersedes the now removed PDB entry [http://oca.weizmann.ac.il/oca-bin/send-pdb?obs=1&id=3rtu 3rtu]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4GUY OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4GUY FirstGlance]. <br>		<table><tr><td colspan='2'>[[4guy]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. This structure supersedes the now removed PDB entry [http://oca.weizmann.ac.il/oca-bin/send-pdb?obs=1&id=3rtu 3rtu]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4GUY OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4GUY 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=KLJ:N-HYDROXY-N~2~-{[2-(4-METHOXYPHENYL)ETHYL]SULFONYL}GLYCINAMIDE'>KLJ</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</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]] 2Å</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=KLJ:N-HYDROXY-N~2~-{[2-(4-METHOXYPHENYL)ETHYL]SULFONYL}GLYCINAMIDE'>KLJ</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</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=4guy FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4guy OCA], [https://pdbe.org/4guy PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4guy RCSB], [https://www.ebi.ac.uk/pdbsum/4guy PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4guy 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=4guy FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4guy OCA], [https://pdbe.org/4guy PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4guy RCSB], [https://www.ebi.ac.uk/pdbsum/4guy PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4guy ProSAT]</span></td></tr>
	</table>		</table>

OCA at 07:18, 26 October 2022

2022-10-26T07:18:49Z

← Older revision		Revision as of 07:18, 26 October 2022
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	==Human MMP12 catalytic domain in complex withN-Hydroxy-2-(2-(4-methoxyphenyl)ethylsulfonamido)acetamide==		==Human MMP12 catalytic domain in complex withN-Hydroxy-2-(2-(4-methoxyphenyl)ethylsulfonamido)acetamide==
	<StructureSection load='4guy' size='340' side='right' caption='[[4guy]], [[Resolution\|resolution]] 2.00Å' scene=''>		<StructureSection load='4guy' size='340' side='right'caption='[[4guy]], [[Resolution\|resolution]] 2.00Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4guy]] is a 1 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/~~Human Human~~]. This structure supersedes the now removed PDB entry [http://oca.weizmann.ac.il/oca-bin/send-pdb?obs=1&id=3rtu 3rtu]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4GUY OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=4GUY FirstGlance]. <br>		<table><tr><td colspan='2'>[[4guy]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. This structure supersedes the now removed PDB entry [http://oca.weizmann.ac.il/oca-bin/send-pdb?obs=1&id=3rtu 3rtu]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4GUY OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4GUY FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=KLJ:N-HYDROXY-N~2~-{[2-(4-METHOXYPHENYL)ETHYL]SULFONYL}GLYCINAMIDE'>KLJ</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene~~></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=KLJ:N-HYDROXY-N~2~-{[2-(4-METHOXYPHENYL)ETHYL]SULFONYL}GLYCINAMIDE'>KLJ</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3lk8\|3lk8]], [[3nx7\|3nx7]], [[3f15\|3f15]], [[3f16\|3f16]], [[3f17\|3f17]], [[3f1a\|3f1a]]</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=4guy FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4guy OCA], [https://pdbe.org/4guy PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4guy RCSB], [https://www.ebi.ac.uk/pdbsum/4guy PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4guy ProSAT]</span></td></tr>
	~~<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">MMP12, HME ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</td></tr>~~
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Macrophage_elastase Macrophage elastase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.24.65 3.4.24.65] </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=4guy FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4guy OCA], [~~http~~://pdbe.org/4guy PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=4guy RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/4guy PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=4guy ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
	[~~[http~~://www.uniprot.org/uniprot/MMP12_HUMAN MMP12_HUMAN]] May be involved in tissue injury and remodeling. Has significant elastolytic activity. Can accept large and small amino acids at the P1' site, but has a preference for leucine. Aromatic or hydrophobic residues are preferred at the P1 site, with small hydrophobic residues (preferably alanine) occupying P3.		[https://www.uniprot.org/uniprot/MMP12_HUMAN MMP12_HUMAN] May be involved in tissue injury and remodeling. Has significant elastolytic activity. Can accept large and small amino acids at the P1' site, but has a preference for leucine. Aromatic or hydrophobic residues are preferred at the P1 site, with small hydrophobic residues (preferably alanine) occupying P3.
	~~<div style="background-color:#fffaf0;">~~
	~~== Publication Abstract from PubMed ==~~
	By solving high-resolution crystal structures of a large number (14 in this case) of adducts of matrix metalloproteinase 12 (MMP12) with strong, nanomolar, inhibitors all derived from a single ligand scaffold, it is shown that the energetics of the ligand-protein interactions can be accounted for directly from the structures to a level of detail that allows us to rationalize for the differential binding affinity between pairs of closely related ligands. In each case, variations in binding affinities can be traced back to slight improvements or worsening of specific interactions with the protein of one or more ligand atoms. Isothermal calorimetry measurements show that the binding of this class of MMP inhibitors is largely enthalpy driven, but a favorable entropic contribution is always present. The binding enthalpy of acetohydroxamic acid (AHA), the prototype zinc-binding group in MMP drug discovery, has been also accurately measured. In principle, this research permits the planning of either improved inhibitors, or inhibitors with improved selectivity for one or another MMP. The present analysis is applicable to any drug target for which structural information on adducts with a series of homologous ligands can be obtained, while structural information obtained from in silico docking is probably not accurate enough for this type of study.

	Exploring the subtleties of drug-receptor interactions: the case of matrix metalloproteinases.,Bertini I, Calderone V, Fragai M, Giachetti A, Loconte M, Luchinat C, Maletta M, Nativi C, Yeo KJ J Am Chem Soc. 2007 Mar 7;129(9):2466-75. Epub 2007 Feb 2. PMID:17269766<ref>PMID:17269766</ref>		==See Also==
			*[[Matrix metalloproteinase 3D structures\|Matrix metalloproteinase 3D structures]]
	~~From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>~~
	~~</div>~~
	~~<div class="pdbe-citations 4guy" style="background-color:#fffaf0;"></div>~~
	== ~~References~~ ==
	~~<references/>~~
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
	[[Category: ~~Human~~]]		[[Category: Homo sapiens]]
	[[Category: ~~Macrophage elastase~~]]		[[Category: Large Structures]]
	[[Category: Calderone, V]]		[[Category: Calderone V]]
	[[Category: Fragai, M]]		[[Category: Fragai M]]
	[[Category: Luchinat, C]]		[[Category: Luchinat C]]
	[[Category: Massaro, A]]		[[Category: Massaro A]]
	[[Category: Mordini, A]]		[[Category: Mordini A]]
	[[Category: Mori, M]]		[[Category: Mori M]]
	~~[[Category: Hydrolase-hydrolase inhibitor complex]]~~
	~~[[Category: Matrix]]~~
	~~[[Category: Metalloproteinase]]~~
	~~[[Category: Mmp-12~~]]

OCA at 08:33, 15 November 2017

2017-11-15T08:33:11Z

← Older revision		Revision as of 08:33, 15 November 2017
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	</div>		</div>
	<div class="pdbe-citations 4guy" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 4guy" style="background-color:#fffaf0;"></div>

	~~==See Also==~~
	*[[Matrix metalloproteinase\|Matrix metalloproteinase]]
	== References ==		== References ==
	<references/>		<references/>

OCA at 20:46, 4 August 2016

2016-08-04T20:46:20Z

← Older revision		Revision as of 20:46, 4 August 2016
Line 1:		Line 1:

	==Human MMP12 catalytic domain in complex withN-Hydroxy-2-(2-(4-methoxyphenyl)ethylsulfonamido)acetamide==		==Human MMP12 catalytic domain in complex withN-Hydroxy-2-(2-(4-methoxyphenyl)ethylsulfonamido)acetamide==
	<StructureSection load='4guy' size='340' side='right' caption='[[4guy]], [[Resolution\|resolution]] 2.00Å' scene=''>		<StructureSection load='4guy' size='340' side='right' caption='[[4guy]], [[Resolution\|resolution]] 2.00Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4guy]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/~~Homo_sapiens Homo sapiens~~]. This structure supersedes the now removed PDB entry [http://oca.weizmann.ac.il/oca-bin/send-pdb?obs=1&id=3rtu 3rtu]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4GUY OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4GUY FirstGlance]. <br>		<table><tr><td colspan='2'>[[4guy]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Human Human]. This structure supersedes the now removed PDB entry [http://oca.weizmann.ac.il/oca-bin/send-pdb?obs=1&id=3rtu 3rtu]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4GUY OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4GUY FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=KLJ:N-HYDROXY-N~2~-{[2-(4-METHOXYPHENYL)ETHYL]SULFONYL}GLYCINAMIDE'>KLJ</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=KLJ:N-HYDROXY-N~2~-{[2-(4-METHOXYPHENYL)ETHYL]SULFONYL}GLYCINAMIDE'>KLJ</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3lk8\|3lk8]], [[3nx7\|3nx7]], [[3f15\|3f15]], [[3f16\|3f16]], [[3f17\|3f17]], [[3f1a\|3f1a]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3lk8\|3lk8]], [[3nx7\|3nx7]], [[3f15\|3f15]], [[3f16\|3f16]], [[3f17\|3f17]], [[3f1a\|3f1a]]</td></tr>
	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">MMP12, HME ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 ~~Homo sapiens~~])</td></tr>		<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">MMP12, HME ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Macrophage_elastase Macrophage elastase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.24.65 3.4.24.65] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Macrophage_elastase Macrophage elastase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.24.65 3.4.24.65] </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=4guy FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4guy OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4guy RCSB], [http://www.ebi.ac.uk/pdbsum/4guy 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=4guy FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4guy OCA], [http://pdbe.org/4guy PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4guy RCSB], [http://www.ebi.ac.uk/pdbsum/4guy PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4guy ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
Line 19:		Line 20:
	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 4guy" style="background-color:#fffaf0;"></div>

	==See Also==		==See Also==
Line 26:		Line 28:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
	[[Category: ~~Homo sapiens~~]]		[[Category: Human]]
	[[Category: Macrophage elastase]]		[[Category: Macrophage elastase]]
	[[Category: Calderone, V]]		[[Category: Calderone, V]]

OCA at 13:01, 25 December 2014

2014-12-25T13:01:32Z

← Older revision		Revision as of 13:01, 25 December 2014
Line 3:		Line 3:
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4guy]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. This structure supersedes the now removed PDB entry [http://oca.weizmann.ac.il/oca-bin/send-pdb?obs=1&id=3rtu 3rtu]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4GUY OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4GUY FirstGlance]. <br>		<table><tr><td colspan='2'>[[4guy]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. This structure supersedes the now removed PDB entry [http://oca.weizmann.ac.il/oca-bin/send-pdb?obs=1&id=3rtu 3rtu]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4GUY OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4GUY FirstGlance]. <br>
	</td></tr><tr><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=KLJ:N-HYDROXY-N~2~-{[2-(4-METHOXYPHENYL)ETHYL]SULFONYL}GLYCINAMIDE'>KLJ</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene><br>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=KLJ:N-HYDROXY-N~2~-{[2-(4-METHOXYPHENYL)ETHYL]SULFONYL}GLYCINAMIDE'>KLJ</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
	<tr><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3lk8\|3lk8]], [[3nx7\|3nx7]], [[3f15\|3f15]], [[3f16\|3f16]], [[3f17\|3f17]], [[3f1a\|3f1a]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3lk8\|3lk8]], [[3nx7\|3nx7]], [[3f15\|3f15]], [[3f16\|3f16]], [[3f17\|3f17]], [[3f1a\|3f1a]]</td></tr>
	<tr><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">MMP12, HME ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])</td></tr>		<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">MMP12, HME ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])</td></tr>
	<tr><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Macrophage_elastase Macrophage elastase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.24.65 3.4.24.65] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Macrophage_elastase Macrophage elastase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.24.65 3.4.24.65] </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=4guy FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4guy OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4guy RCSB], [http://www.ebi.ac.uk/pdbsum/4guy 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=4guy FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4guy OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4guy RCSB], [http://www.ebi.ac.uk/pdbsum/4guy PDBsum]</span></td></tr>
	<table>		</table>
			== Function ==
			[[http://www.uniprot.org/uniprot/MMP12_HUMAN MMP12_HUMAN]] May be involved in tissue injury and remodeling. Has significant elastolytic activity. Can accept large and small amino acids at the P1' site, but has a preference for leucine. Aromatic or hydrophobic residues are preferred at the P1 site, with small hydrophobic residues (preferably alanine) occupying P3.
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 26:		Line 28:
	[[Category: Homo sapiens]]		[[Category: Homo sapiens]]
	[[Category: Macrophage elastase]]		[[Category: Macrophage elastase]]
	[[Category: Calderone, V.]]		[[Category: Calderone, V]]
	[[Category: Fragai, M.]]		[[Category: Fragai, M]]
	[[Category: Luchinat, C.]]		[[Category: Luchinat, C]]
	[[Category: Massaro, A.]]		[[Category: Massaro, A]]
	[[Category: Mordini, A.]]		[[Category: Mordini, A]]
	[[Category: Mori, M.]]		[[Category: Mori, M]]
	[[Category: Hydrolase-hydrolase inhibitor complex]]		[[Category: Hydrolase-hydrolase inhibitor complex]]
	[[Category: Matrix]]		[[Category: Matrix]]
	[[Category: Metalloproteinase]]		[[Category: Metalloproteinase]]
	[[Category: Mmp-12]]		[[Category: Mmp-12]]

OCA at 06:54, 25 June 2014

2014-06-25T06:54:34Z

← Older revision		Revision as of 06:54, 25 June 2014
Line 1:		Line 1:
	[[~~Image~~:~~4guy~~.~~jpg~~\|~~left~~\|~~200px~~]]		==Human MMP12 catalytic domain in complex withN-Hydroxy-2-(2-(4-methoxyphenyl)ethylsulfonamido)acetamide==
			<StructureSection load='4guy' size='340' side='right' caption='[[4guy]], [[Resolution\|resolution]] 2.00Å' scene=''>
			== Structural highlights ==
			<table><tr><td colspan='2'>[[4guy]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. This structure supersedes the now removed PDB entry [http://oca.weizmann.ac.il/oca-bin/send-pdb?obs=1&id=3rtu 3rtu]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4GUY OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4GUY FirstGlance]. <br>
			</td></tr><tr><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=KLJ:N-HYDROXY-N~2~-{[2-(4-METHOXYPHENYL)ETHYL]SULFONYL}GLYCINAMIDE'>KLJ</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene><br>
			<tr><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3lk8\|3lk8]], [[3nx7\|3nx7]], [[3f15\|3f15]], [[3f16\|3f16]], [[3f17\|3f17]], [[3f1a\|3f1a]]</td></tr>
			<tr><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">MMP12, HME ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])</td></tr>
			<tr><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Macrophage_elastase Macrophage elastase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.24.65 3.4.24.65] </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=4guy FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4guy OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4guy RCSB], [http://www.ebi.ac.uk/pdbsum/4guy PDBsum]</span></td></tr>
			<table>
			<div style="background-color:#fffaf0;">
			== Publication Abstract from PubMed ==
			By solving high-resolution crystal structures of a large number (14 in this case) of adducts of matrix metalloproteinase 12 (MMP12) with strong, nanomolar, inhibitors all derived from a single ligand scaffold, it is shown that the energetics of the ligand-protein interactions can be accounted for directly from the structures to a level of detail that allows us to rationalize for the differential binding affinity between pairs of closely related ligands. In each case, variations in binding affinities can be traced back to slight improvements or worsening of specific interactions with the protein of one or more ligand atoms. Isothermal calorimetry measurements show that the binding of this class of MMP inhibitors is largely enthalpy driven, but a favorable entropic contribution is always present. The binding enthalpy of acetohydroxamic acid (AHA), the prototype zinc-binding group in MMP drug discovery, has been also accurately measured. In principle, this research permits the planning of either improved inhibitors, or inhibitors with improved selectivity for one or another MMP. The present analysis is applicable to any drug target for which structural information on adducts with a series of homologous ligands can be obtained, while structural information obtained from in silico docking is probably not accurate enough for this type of study.

	~~{{STRUCTURE_4guy\| PDB=4guy \| SCENE= }}~~		Exploring the subtleties of drug-receptor interactions: the case of matrix metalloproteinases.,Bertini I, Calderone V, Fragai M, Giachetti A, Loconte M, Luchinat C, Maletta M, Nativi C, Yeo KJ J Am Chem Soc. 2007 Mar 7;129(9):2466-75. Epub 2007 Feb 2. PMID:17269766<ref>PMID:17269766</ref>

	~~===Human MMP12 catalytic domain in complex withN-Hydroxy-2-(2-(4-methoxyphenyl)ethylsulfonamido)acetamide===~~		From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
			</div>

	~~{{ABSTRACT_PUBMED_17269766}}~~		==See Also==
			*[[Matrix metalloproteinase\|Matrix metalloproteinase]]
	==~~About this Structure~~==		== References ==
	[[4guy]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. This structure supersedes the now removed PDB entry [http://oca.weizmann.ac.il/oca-bin/send-pdb?obs=1&id=3rtu 3rtu]~~. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4GUY OCA~~].		<references/>
			__TOC__
	==~~Reference~~==		</StructureSection>
	<~~ref group="xtra">PMID:017269766<~~/~~ref~~><~~references group="xtra"~~/>
	[[Category: Homo sapiens]]		[[Category: Homo sapiens]]
	[[Category: Macrophage elastase]]		[[Category: Macrophage elastase]]

OCA at 07:11, 19 September 2012

2012-09-19T07:11:27Z

@@ Line 1: / Line 1: @@
-'''Unreleased structure'''
+[[Image:4guy.jpg|left|200px]]
-The entry 4guy is ON HOLD
+{{STRUCTURE_4guy|  PDB=4guy  |  SCENE=  }}
-Authors: Calderone, V., Fragai, M., Luchinat, C., Massaro, A., Mordini, A., Mori, M.
+===Human MMP12 catalytic domain in complex with*N*-Hydroxy-2-(2-(4-methoxyphenyl)ethylsulfonamido)acetamide===
-Description: Human MMP12 catalytic domain in complex with*N*-Hydroxy-2-(2-(4-methoxyphenyl)ethylsulfonamido)acetamide
+{{ABSTRACT_PUBMED_17269766}}

OCA at 04:53, 12 September 2012

2012-09-12T04:53:50Z

← Older revision		Revision as of 04:53, 12 September 2012
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	Authors: Calderone, V., Fragai, M., Luchinat, C., Massaro, A., Mordini, A., Mori, M.		Authors: Calderone, V., Fragai, M., Luchinat, C., Massaro, A., Mordini, A., Mori, M.

	Description: ~~HUMAN~~ MMP12 ~~CATALYTIC DOMAIN IN COMPLEX WITH~~N-~~HYDROXY~~-2-(2-(4-~~METHOXYPHENYL~~)~~ETHYLSULFONAMIDO~~)~~ACETAMIDE~~		Description: Human MMP12 catalytic domain in complex withN-Hydroxy-2-(2-(4-methoxyphenyl)ethylsulfonamido)acetamide

OCA: Protected "4guy" [edit=sysop:move=sysop]

2012-09-05T05:00:17Z

Protected "4guy" [edit=sysop:move=sysop]

← Older revision	Revision as of 05:00, 5 September 2012
(No difference)

OCA: New page: '''Unreleased structure''' The entry 4guy is ON HOLD Authors: Calderone, V., Fragai, M., Luchinat, C., Massaro, A., Mordini, A., Mori, M. Description: HUMAN MMP12 CATALYTIC DOMAIN IN C...

2012-09-05T05:00:16Z

New page: '''Unreleased structure''' The entry 4guy is ON HOLD Authors: Calderone, V., Fragai, M., Luchinat, C., Massaro, A., Mordini, A., Mori, M. Description: HUMAN MMP12 CATALYTIC DOMAIN IN C...

New page

'''Unreleased structure'''

The entry 4guy is ON HOLD

Authors: Calderone, V., Fragai, M., Luchinat, C., Massaro, A., Mordini, A., Mori, M.

Description: HUMAN MMP12 CATALYTIC DOMAIN IN COMPLEX WITH*N*-HYDROXY-2-(2-(4-METHOXYPHENYL)ETHYLSULFONAMIDO)ACETAMIDE