4eph - Revision history

OCA at 15:06, 14 March 2024

2024-03-14T15:06:32Z

← Older revision		Revision as of 15:06, 14 March 2024
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	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4eph]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Rattus_norvegicus Rattus norvegicus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4EPH OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4EPH FirstGlance]. <br>		<table><tr><td colspan='2'>[[4eph]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Rattus_norvegicus Rattus norvegicus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4EPH OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4EPH FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=0RK:2-CHLORO-4-[({1-[(5-CHLORO-2-METHOXYPHENYL)SULFONYL]-4-METHYL-2,3-DIHYDRO-1H-INDOL-6-YL}CARBONYL)AMINO]BENZOIC+ACID'>0RK</scene>, <scene name='pdbligand=BOG:B-OCTYLGLUCOSIDE'>BOG</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]] 2.3Å</td></tr>
			<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=0RK:2-CHLORO-4-[({1-[(5-CHLORO-2-METHOXYPHENYL)SULFONYL]-4-METHYL-2,3-DIHYDRO-1H-INDOL-6-YL}CARBONYL)AMINO]BENZOIC+ACID'>0RK</scene>, <scene name='pdbligand=BOG:B-OCTYLGLUCOSIDE'>BOG</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=4eph FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4eph OCA], [https://pdbe.org/4eph PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4eph RCSB], [https://www.ebi.ac.uk/pdbsum/4eph PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4eph 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=4eph FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4eph OCA], [https://pdbe.org/4eph PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4eph RCSB], [https://www.ebi.ac.uk/pdbsum/4eph PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4eph ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
	[[https://www.uniprot.org/uniprot/CPT2_RAT CPT2_RAT]]		[https://www.uniprot.org/uniprot/CPT2_RAT CPT2_RAT]
	~~<div style="background-color:#fffaf0;">~~
	~~== Publication Abstract from PubMed ==~~
	Carnitine palmitoyl transferase 2 (CPT-2) is a key enzyme in the mitochondrial fatty acid metabolism. The active site is comprised of a Y-shaped tunnel with distinct binding sites for the substrate acylcarnitine and the cofactor CoA. We investigated the thermodynamics of binding of four inhibitors directed against either the CoA or the acylcarnitine binding sites using isothermal titration calorimetry (ITC). CPT-2 is a monotopic membrane protein and was solubilized by beta-octylglucoside (beta-OG) above its critical micellar concentration (CMC) to perform inhibitor titrations in solutions containing detergent micelles. The CMC of beta-OG in the presence of inhibitors was measured with ITC and small variations were observed. The inhibitors bound to rat CPT-2 (rCPT-2) with 1:1 stoichiometry and the dissociation constants were in the range of K D = 2-20 muM. New X-ray structures and docking models of rCPT-2 in complex with inhibitors enable an analysis of the thermodynamic data in the context of the interaction observed for the individual binding sites of the ligands. For all ligands the binding enthalpy was exothermic, and enthalpy as well as entropy contributed to the binding reaction, with the exception of ST1326 for which binding was solely enthalpy-driven. The substrate analog ST1326 binds to the acylcarnitine binding site and a heat capacity change close to zero suggests a balance of electrostatic and hydrophobic interactions. An excellent correlation of the thermodynamic (ITC) and structural (X-ray crystallography, models) data was observed suggesting that ITC measurements provide valuable information for optimizing inhibitor binding in drug discovery.

	Isothermal titration calorimetry with micelles: Thermodynamics of inhibitor binding to carnitine palmitoyltransferase 2 membrane protein.,Perspicace S, Rufer AC, Thoma R, Mueller F, Hennig M, Ceccarelli S, Schulz-Gasch T, Seelig J FEBS Open Bio. 2013 Apr 19;3:204-11. doi: 10.1016/j.fob.2013.04.003. Print 2013. PMID:23772395<ref>PMID:23772395</ref>

	~~From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>~~
	~~</div>~~
	~~<div class="pdbe-citations 4eph" style="background-color:#fffaf0;"></div>~~

	==See Also==		==See Also==
	*[[Carnitine palmitoyltransferase\|Carnitine palmitoyltransferase]]		*[[Carnitine palmitoyltransferase\|Carnitine palmitoyltransferase]]
	~~== References ==~~
	~~<references/>~~
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>

OCA at 07:21, 28 September 2022

2022-09-28T07:21:58Z

← Older revision		Revision as of 07:21, 28 September 2022
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	==CRYSTAL STRUCTURE OF RAT CARNITINE PALMITOYLTRANSFERASE 2 IN COMPLEX with CoA-site inhibitor==		==CRYSTAL STRUCTURE OF RAT CARNITINE PALMITOYLTRANSFERASE 2 IN COMPLEX with CoA-site inhibitor==
	<StructureSection load='4eph' size='340' side='right' caption='[[4eph]], [[Resolution\|resolution]] 2.30Å' scene=''>		<StructureSection load='4eph' size='340' side='right'caption='[[4eph]], [[Resolution\|resolution]] 2.30Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4eph]] is a 1 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/~~Buffalo_rat Buffalo rat~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4EPH OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=4EPH FirstGlance]. <br>		<table><tr><td colspan='2'>[[4eph]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Rattus_norvegicus Rattus norvegicus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4EPH OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4EPH FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=0RK:2-CHLORO-4-[({1-[(5-CHLORO-2-METHOXYPHENYL)SULFONYL]-4-METHYL-2,3-DIHYDRO-1H-INDOL-6-YL}CARBONYL)AMINO]BENZOIC+ACID'>0RK</scene>, <scene name='pdbligand=BOG:B-OCTYLGLUCOSIDE'>BOG</scene~~></td></tr>~~		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=0RK:2-CHLORO-4-[({1-[(5-CHLORO-2-METHOXYPHENYL)SULFONYL]-4-METHYL-2,3-DIHYDRO-1H-INDOL-6-YL}CARBONYL)AMINO]BENZOIC+ACID'>0RK</scene>, <scene name='pdbligand=BOG:B-OCTYLGLUCOSIDE'>BOG</scene></td></tr>
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4ep9\|4ep9]], [[2rcu\|2rcu]], [[2deb\|2deb]], [[2fyo\|2fyo]], [[2fw3\|2fw3]], [[2h4t\|2h4t]]</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=4eph FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4eph OCA], [https://pdbe.org/4eph PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4eph RCSB], [https://www.ebi.ac.uk/pdbsum/4eph PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4eph ProSAT]</span></td></tr>
	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">Cpt2, Cpt-2 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=10116 Buffalo rat])</td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Carnitine_O-palmitoyltransferase Carnitine O-palmitoyltransferase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.3.1.21 2.3.1.21] </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=4eph FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4eph OCA], [~~http~~://pdbe.org/4eph PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=4eph RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/4eph PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=4eph ProSAT]</span></td></tr>
	</table>		</table>
			== Function ==
			[[https://www.uniprot.org/uniprot/CPT2_RAT CPT2_RAT]]
	<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 4eph" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 4eph" style="background-color:#fffaf0;"></div>

			==See Also==
			*[[Carnitine palmitoyltransferase\|Carnitine palmitoyltransferase]]
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
	[[Category: ~~Buffalo rat~~]]		[[Category: Large Structures]]
	[[Category: ~~Carnitine O-palmitoyltransferase~~]]		[[Category: Rattus norvegicus]]
	[[Category: Banner~~, D W~~]]		[[Category: Banner DW]]
	[[Category: Benz, J]]		[[Category: Benz J]]
	[[Category: Chomienne, O]]		[[Category: Chomienne O]]
	[[Category: ~~Gsell, B~~]]		[[Category: De Roo E]]
	[[Category: ~~Hennig, M~~]]		[[Category: Gsell B]]
	[[Category: ~~Mueller, F~~]]		[[Category: Hennig M]]
	[[Category: ~~Roo, E De~~]]		[[Category: Mueller F]]
	[[Category: Rufer~~, A C~~]]		[[Category: Rufer AC]]
	[[Category: Stihle, M]]		[[Category: Stihle M]]
	[[Category: Thoma, R]]		[[Category: Thoma R]]
	~~[[Category: Acylcarnitine]]~~
	~~[[Category: Acyltransferase]]~~
	~~[[Category: Coa]]~~
	~~[[Category: Lipid transport]]~~
	~~[[Category: Mitochondrial inner membrane]]~~
	~~[[Category: Mitochondrial protein]]~~
	~~[[Category: Transferase]]~~
	~~[[Category: Transferase-transferase inhibitor complex~~]]

OCA at 08:06, 15 November 2017

2017-11-15T08:06:26Z

← Older revision		Revision as of 08:06, 15 November 2017
Line 19:		Line 19:
	</div>		</div>
	<div class="pdbe-citations 4eph" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 4eph" style="background-color:#fffaf0;"></div>

	~~==See Also==~~
	*[[Carnitine palmitoyltransferase\|Carnitine palmitoyltransferase]]
	== References ==		== References ==
	<references/>		<references/>

OCA at 21:51, 4 August 2016

2016-08-04T21:51:39Z

← Older revision		Revision as of 21:51, 4 August 2016
Line 1:		Line 1:

	==CRYSTAL STRUCTURE OF RAT CARNITINE PALMITOYLTRANSFERASE 2 IN COMPLEX with CoA-site inhibitor==		==CRYSTAL STRUCTURE OF RAT CARNITINE PALMITOYLTRANSFERASE 2 IN COMPLEX with CoA-site inhibitor==
	<StructureSection load='4eph' size='340' side='right' caption='[[4eph]], [[Resolution\|resolution]] 2.30Å' scene=''>		<StructureSection load='4eph' size='340' side='right' caption='[[4eph]], [[Resolution\|resolution]] 2.30Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4eph]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/~~Rattus_norvegicus Rattus norvegicus~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4EPH OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4EPH FirstGlance]. <br>		<table><tr><td colspan='2'>[[4eph]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Buffalo_rat Buffalo rat]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4EPH OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4EPH FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=0RK:2-CHLORO-4-[({1-[(5-CHLORO-2-METHOXYPHENYL)SULFONYL]-4-METHYL-2,3-DIHYDRO-1H-INDOL-6-YL}CARBONYL)AMINO]BENZOIC+ACID'>0RK</scene>, <scene name='pdbligand=BOG:B-OCTYLGLUCOSIDE'>BOG</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=0RK:2-CHLORO-4-[({1-[(5-CHLORO-2-METHOXYPHENYL)SULFONYL]-4-METHYL-2,3-DIHYDRO-1H-INDOL-6-YL}CARBONYL)AMINO]BENZOIC+ACID'>0RK</scene>, <scene name='pdbligand=BOG:B-OCTYLGLUCOSIDE'>BOG</scene></td></tr>
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4ep9\|4ep9]], [[2rcu\|2rcu]], [[2deb\|2deb]], [[2fyo\|2fyo]], [[2fw3\|2fw3]], [[2h4t\|2h4t]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4ep9\|4ep9]], [[2rcu\|2rcu]], [[2deb\|2deb]], [[2fyo\|2fyo]], [[2fw3\|2fw3]], [[2h4t\|2h4t]]</td></tr>
	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">Cpt2, Cpt-2 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=10116 ~~Rattus norvegicus~~])</td></tr>		<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">Cpt2, Cpt-2 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=10116 Buffalo rat])</td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Carnitine_O-palmitoyltransferase Carnitine O-palmitoyltransferase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.3.1.21 2.3.1.21] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Carnitine_O-palmitoyltransferase Carnitine O-palmitoyltransferase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.3.1.21 2.3.1.21] </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=4eph FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4eph OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4eph RCSB], [http://www.ebi.ac.uk/pdbsum/4eph 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=4eph FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4eph OCA], [http://pdbe.org/4eph PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4eph RCSB], [http://www.ebi.ac.uk/pdbsum/4eph PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4eph ProSAT]</span></td></tr>
	</table>		</table>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
Line 17:		Line 18:
	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 4eph" style="background-color:#fffaf0;"></div>

	==See Also==		==See Also==
Line 24:		Line 26:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
			[[Category: Buffalo rat]]
	[[Category: Carnitine O-palmitoyltransferase]]		[[Category: Carnitine O-palmitoyltransferase]]
	~~[[Category: Rattus norvegicus]]~~
	[[Category: Banner, D W]]		[[Category: Banner, D W]]
	[[Category: Benz, J]]		[[Category: Benz, J]]

OCA at 11:17, 21 December 2014

2014-12-21T11:17:18Z

← Older revision		Revision as of 11:17, 21 December 2014
Line 1:		Line 1:
	~~{{STRUCTURE_4eph\| PDB=4eph \| SCENE= }}~~		==CRYSTAL STRUCTURE OF RAT CARNITINE PALMITOYLTRANSFERASE 2 IN COMPLEX with CoA-site inhibitor==
	===CRYSTAL STRUCTURE OF RAT CARNITINE PALMITOYLTRANSFERASE 2 IN COMPLEX with CoA-site inhibitor===		<StructureSection load='4eph' size='340' side='right' caption='[[4eph]], [[Resolution\|resolution]] 2.30Å' scene=''>
	{~~{ABSTRACT_PUBMED_23772395}~~}		== Structural highlights ==
			<table><tr><td colspan='2'>[[4eph]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Rattus_norvegicus Rattus norvegicus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4EPH OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4EPH FirstGlance]. <br>
			</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=0RK:2-CHLORO-4-[({1-[(5-CHLORO-2-METHOXYPHENYL)SULFONYL]-4-METHYL-2,3-DIHYDRO-1H-INDOL-6-YL}CARBONYL)AMINO]BENZOIC+ACID'>0RK</scene>, <scene name='pdbligand=BOG:B-OCTYLGLUCOSIDE'>BOG</scene></td></tr>
			<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4ep9\|4ep9]], [[2rcu\|2rcu]], [[2deb\|2deb]], [[2fyo\|2fyo]], [[2fw3\|2fw3]], [[2h4t\|2h4t]]</td></tr>
			<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">Cpt2, Cpt-2 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=10116 Rattus norvegicus])</td></tr>
			<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Carnitine_O-palmitoyltransferase Carnitine O-palmitoyltransferase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.3.1.21 2.3.1.21] </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=4eph FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4eph OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4eph RCSB], [http://www.ebi.ac.uk/pdbsum/4eph PDBsum]</span></td></tr>
			</table>
			<div style="background-color:#fffaf0;">
			== Publication Abstract from PubMed ==
			Carnitine palmitoyl transferase 2 (CPT-2) is a key enzyme in the mitochondrial fatty acid metabolism. The active site is comprised of a Y-shaped tunnel with distinct binding sites for the substrate acylcarnitine and the cofactor CoA. We investigated the thermodynamics of binding of four inhibitors directed against either the CoA or the acylcarnitine binding sites using isothermal titration calorimetry (ITC). CPT-2 is a monotopic membrane protein and was solubilized by beta-octylglucoside (beta-OG) above its critical micellar concentration (CMC) to perform inhibitor titrations in solutions containing detergent micelles. The CMC of beta-OG in the presence of inhibitors was measured with ITC and small variations were observed. The inhibitors bound to rat CPT-2 (rCPT-2) with 1:1 stoichiometry and the dissociation constants were in the range of K D = 2-20 muM. New X-ray structures and docking models of rCPT-2 in complex with inhibitors enable an analysis of the thermodynamic data in the context of the interaction observed for the individual binding sites of the ligands. For all ligands the binding enthalpy was exothermic, and enthalpy as well as entropy contributed to the binding reaction, with the exception of ST1326 for which binding was solely enthalpy-driven. The substrate analog ST1326 binds to the acylcarnitine binding site and a heat capacity change close to zero suggests a balance of electrostatic and hydrophobic interactions. An excellent correlation of the thermodynamic (ITC) and structural (X-ray crystallography, models) data was observed suggesting that ITC measurements provide valuable information for optimizing inhibitor binding in drug discovery.

	~~==About this Structure==~~		Isothermal titration calorimetry with micelles: Thermodynamics of inhibitor binding to carnitine palmitoyltransferase 2 membrane protein.,Perspicace S, Rufer AC, Thoma R, Mueller F, Hennig M, Ceccarelli S, Schulz-Gasch T, Seelig J FEBS Open Bio. 2013 Apr 19;3:204-11. doi: 10.1016/j.fob.2013.04.003. Print 2013. PMID:23772395<ref>PMID:23772395</ref>
	~~[[4eph]] is a 1 chain structure~~ with ~~sequence from [http~~:~~//en~~.~~wikipedia~~.~~org/wiki/Rattus_norvegicus Rattus norvegicus]~~. ~~Full crystallographic information is available from [http~~:/~~/oca~~.~~weizmann~~.ac.~~il/oca-bin~~/~~ocashort?id=4EPH OCA].~~

	==~~Reference~~==		From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
	~~<ref group~~=~~"xtra">PMID:023772395</ref>~~<references ~~group="xtra"~~/><~~references~~/>		</div>

			==See Also==
			*[[Carnitine palmitoyltransferase\|Carnitine palmitoyltransferase]]
			== References ==
			<references/>
			__TOC__
			</StructureSection>
	[[Category: Carnitine O-palmitoyltransferase]]		[[Category: Carnitine O-palmitoyltransferase]]
	[[Category: Rattus norvegicus]]		[[Category: Rattus norvegicus]]
	[[Category: Banner, D W.]]		[[Category: Banner, D W]]
	[[Category: Benz, J.]]		[[Category: Benz, J]]
	[[Category: Chomienne, O.]]		[[Category: Chomienne, O]]
	[[Category: Gsell, B.]]		[[Category: Gsell, B]]
	[[Category: Hennig, M.]]		[[Category: Hennig, M]]
	[[Category: Mueller, F.]]		[[Category: Mueller, F]]
	[[Category: Roo, E De.]]		[[Category: Roo, E De]]
	[[Category: Rufer, A C.]]		[[Category: Rufer, A C]]
	[[Category: Stihle, M.]]		[[Category: Stihle, M]]
	[[Category: Thoma, R.]]		[[Category: Thoma, R]]
	[[Category: Acylcarnitine]]		[[Category: Acylcarnitine]]
	[[Category: Acyltransferase]]		[[Category: Acyltransferase]]

OCA at 14:34, 10 July 2013

2013-07-10T14:34:12Z

← Older revision		Revision as of 14:34, 10 July 2013
Line 1:		Line 1:
	{{STRUCTURE_4eph\| PDB=4eph \| SCENE= }}		{{STRUCTURE_4eph\| PDB=4eph \| SCENE= }}
	===CRYSTAL STRUCTURE OF RAT CARNITINE PALMITOYLTRANSFERASE 2 IN COMPLEX with CoA-site inhibitor===		===CRYSTAL STRUCTURE OF RAT CARNITINE PALMITOYLTRANSFERASE 2 IN COMPLEX with CoA-site inhibitor===
			{{ABSTRACT_PUBMED_23772395}}

	==About this Structure==		==About this Structure==
	[[4eph]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Rattus_norvegicus Rattus norvegicus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4EPH OCA].		[[4eph]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Rattus_norvegicus Rattus norvegicus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4EPH OCA].

			==Reference==
			<ref group="xtra">PMID:023772395</ref><references group="xtra"/><references/>
	[[Category: Carnitine O-palmitoyltransferase]]		[[Category: Carnitine O-palmitoyltransferase]]
	[[Category: Rattus norvegicus]]		[[Category: Rattus norvegicus]]

OCA at 20:32, 17 April 2013

2013-04-17T20:32:45Z

@@ Line 1: / Line 1: @@
-'''Unreleased structure'''
+{{STRUCTURE_4eph|  PDB=4eph  |  SCENE=  }}
-The entry 4eph is ON HOLD  until Paper Publication
+==About this Structure==
+[[4eph]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Rattus_norvegicus Rattus norvegicus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4EPH OCA].
-Authors: Rufer, A.C., Thoma, R., Benz, J., Stihle, M., Gsell, B., De Roo, E., Banner, D.W., Mueller, F., Chomienne, O., Hennig, M.
+[[Category: Carnitine O-palmitoyltransferase]]
+[[Category: Rattus norvegicus]]
-Description: CRYSTAL STRUCTURE OF RAT CARNITINE PALMITOYLTRANSFERASE 2 IN COMPLEX with CoA-site inhibitor
+[[Category: Banner, D W.]]

OCA at 05:15, 15 August 2012

2012-08-15T05:15:57Z

← Older revision		Revision as of 05:15, 15 August 2012
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

	The entry 4eph is ON HOLD		The entry 4eph is ON HOLD until Paper Publication

	Authors: Rufer, A.C., Thoma, R., Benz, J., Stihle, M., Gsell, B., De Roo, E., Banner, D.W., Mueller, F., Chomienne, O., Hennig, M.		Authors: Rufer, A.C., Thoma, R., Benz, J., Stihle, M., Gsell, B., De Roo, E., Banner, D.W., Mueller, F., Chomienne, O., Hennig, M.

	Description: CRYSTAL STRUCTURE OF RAT CARNITINE PALMITOYLTRANSFERASE 2 IN COMPLEX with CoA-site inhibitor		Description: CRYSTAL STRUCTURE OF RAT CARNITINE PALMITOYLTRANSFERASE 2 IN COMPLEX with CoA-site inhibitor

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

2012-04-25T08:56:24Z

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

← Older revision	Revision as of 08:56, 25 April 2012
(No difference)

OCA: New page: '''Unreleased structure''' The entry 4eph is ON HOLD Authors: Rufer, A.C., Thoma, R., Benz, J., Stihle, M., Gsell, B., De Roo, E., Banner, D.W., Mueller, F., Chomienne, O., Hennig, M. ...

2012-04-25T08:56:23Z

New page: '''Unreleased structure''' The entry 4eph is ON HOLD Authors: Rufer, A.C., Thoma, R., Benz, J., Stihle, M., Gsell, B., De Roo, E., Banner, D.W., Mueller, F., Chomienne, O., Hennig, M. ...

New page

'''Unreleased structure'''

The entry 4eph is ON HOLD

Authors: Rufer, A.C., Thoma, R., Benz, J., Stihle, M., Gsell, B., De Roo, E., Banner, D.W., Mueller, F., Chomienne, O., Hennig, M.

Description: CRYSTAL STRUCTURE OF RAT CARNITINE PALMITOYLTRANSFERASE 2 IN COMPLEX with CoA-site inhibitor