1t40 - Revision history

OCA at 13:30, 13 March 2024

OCA — Wed, 13 Mar 2024 13:30:06 GMT

←Older revision		Revision as of 13:30, 13 March 2024
Line 3:		Line 3:
	<StructureSection load='1t40' size='340' side='right'caption='[[1t40]], [[Resolution\|resolution]] 1.80Å' scene=''>		<StructureSection load='1t40' size='340' side='right'caption='[[1t40]], [[Resolution\|resolution]] 1.80Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[1t40]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/~~Human Human~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1T40 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1T40 FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[1t40]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1T40 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1T40 FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=ID5:[5-FLUORO-2-({[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]AMINO}CARBONYL)PHENOXY]ACETIC+ACID'>ID5</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</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]] 1.8Å</td></tr>
-	~~<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[1t41\|1t41]]</div></td></tr>~~	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=ID5:[5-FLUORO-2-({[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]AMINO}CARBONYL)PHENOXY]ACETIC+ACID'>ID5</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</scene></td></tr>
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/Aldehyde_reductase Aldehyde reductase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.21 1.1.1.21] </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=1t40 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1t40 OCA], [https://pdbe.org/1t40 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=1t40 RCSB], [https://www.ebi.ac.uk/pdbsum/1t40 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1t40 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=1t40 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1t40 OCA], [https://pdbe.org/1t40 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=1t40 RCSB], [https://www.ebi.ac.uk/pdbsum/1t40 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1t40 ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
-	[[https://www.uniprot.org/uniprot/ALDR_HUMAN ALDR_HUMAN]] Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols with a broad range of catalytic efficiencies.	+	[https://www.uniprot.org/uniprot/ALDR_HUMAN ALDR_HUMAN] Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols with a broad range of catalytic efficiencies.
	== Evolutionary Conservation ==		== Evolutionary Conservation ==
	[[Image:Consurf_key_small.gif\|200px\|right]]		[[Image:Consurf_key_small.gif\|200px\|right]]
Line 21:		Line 20:
	</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=1t40 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=1t40 ConSurf].
	<div style="clear:both"></div>		<div style="clear:both"></div>
-	<div style="background-color:#fffaf0;">
-	== Publication Abstract from PubMed ==
-	The X-ray crystal structure of human aldose reductase (ALR2) in complex with the inhibitor IDD552 was determined using crystals obtained from two crystallization conditions with different pH values (pH 5 and 8). In both structures the charged carboxylic head of the inhibitor binds to the active site, making hydrogen-bond interactions with His110 and Tyr48 and electrostatic interactions with NADP+. There is an important difference between the two structures: the observation of a double conformation of the carboxylic acid moiety of the inhibitor at pH 8, with one water molecule interacting with the main configuration. This is the first time that a water molecule has been observed deep inside the ALR2 active site. Furthermore, in the configuration with the lower occupancy factor the difference electron-density map shows a clear peak (2.5sigma) for the H atom in the hydrogen bond between the inhibitor's carboxylic acid and the Tyr48 side-chain O atom. The position of this peak implies that this H atom is shared between both O atoms, indicating possible direct proton transfer from this residue to the inhibitor. This fact agrees with the model of the catalytic mechanism, in which the proton is donated by the Tyr48 hydroxyl to the substrate. These observations are useful both in drug design and in understanding the ALR2 mechanism.
-
-	The crystallographic structure of the aldose reductase-IDD552 complex shows direct proton donation from tyrosine 48.,Ruiz F, Hazemann I, Mitschler A, Joachimiak A, Schneider T, Karplus M, Podjarny A Acta Crystallogr D Biol Crystallogr. 2004 Aug;60(Pt 8):1347-54. Epub 2004, Jul 21. PMID:15272156<ref>PMID:15272156</ref>
-
-	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	</div>
-	<div class="pdbe-citations 1t40" style="background-color:#fffaf0;"></div>

	==See Also==		==See Also==
	*[[Aldose reductase 3D structures\|Aldose reductase 3D structures]]		*[[Aldose reductase 3D structures\|Aldose reductase 3D structures]]
-	== References ==
-	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~Aldehyde reductase]]~~	+	[[Category: Homo sapiens]]
-	~~[[Category: Human~~]]	+
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Chevrier, B]]	+	[[Category: Chevrier B]]
-	[[Category: Hazemann, I]]	+	[[Category: Hazemann I]]
-	[[Category: Joachimiak, A]]	+	[[Category: Joachimiak A]]
-	[[Category: Karplus, M]]	+	[[Category: Karplus M]]
-	[[Category: Mitschler, A]]	+	[[Category: Mitschler A]]
-	[[Category: Podjarny, A]]	+	[[Category: Podjarny A]]
-	[[Category: Ruiz, F]]	+	[[Category: Ruiz F]]
-	[[Category: Schneider, T]]	+	[[Category: Schneider T]]
-	~~[[Category: Aldose reductase]]~~	+
-	~~[[Category: Inhibitor binding]]~~	+
-	~~[[Category: Oxidoreductase]]~~	+
-	~~[[Category: Ternary complex~~]]	+

OCA at 09:02, 21 April 2021

OCA — Wed, 21 Apr 2021 09:02:27 GMT

←Older revision		Revision as of 09:02, 21 April 2021
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	<StructureSection load='1t40' size='340' side='right'caption='[[1t40]], [[Resolution\|resolution]] 1.80Å' scene=''>		<StructureSection load='1t40' size='340' side='right'caption='[[1t40]], [[Resolution\|resolution]] 1.80Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[1t40]] is a 1 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1T40 OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=1T40 FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[1t40]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1T40 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1T40 FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=ID5:[5-FLUORO-2-({[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]AMINO}CARBONYL)PHENOXY]ACETIC+ACID'>ID5</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</scene></td></tr>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=ID5:[5-FLUORO-2-({[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]AMINO}CARBONYL)PHENOXY]ACETIC+ACID'>ID5</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</scene></td></tr>
-	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[1t41\|1t41]]</td></tr>	+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[1t41\|1t41]]</div></td></tr>
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[~~http~~://en.wikipedia.org/wiki/Aldehyde_reductase Aldehyde reductase], with EC number [~~http~~://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.21 1.1.1.21] </span></td></tr>	+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/Aldehyde_reductase Aldehyde reductase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.21 1.1.1.21] </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=1t40 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1t40 OCA], [~~http~~://pdbe.org/1t40 PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=1t40 RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/1t40 PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=1t40 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=1t40 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1t40 OCA], [https://pdbe.org/1t40 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=1t40 RCSB], [https://www.ebi.ac.uk/pdbsum/1t40 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1t40 ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
-	[[~~http~~://www.uniprot.org/uniprot/ALDR_HUMAN ALDR_HUMAN]] Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols with a broad range of catalytic efficiencies.	+	[[https://www.uniprot.org/uniprot/ALDR_HUMAN ALDR_HUMAN]] Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols with a broad range of catalytic efficiencies.
	== Evolutionary Conservation ==		== Evolutionary Conservation ==
	[[Image:Consurf_key_small.gif\|200px\|right]]		[[Image:Consurf_key_small.gif\|200px\|right]]

OCA at 13:29, 17 July 2019

OCA — Wed, 17 Jul 2019 13:29:36 GMT

←Older revision		Revision as of 13:29, 17 July 2019
Line 1:		Line 1:

	==Crystal structure of human aldose reductase complexed with NADP and IDD552 at ph 5==		==Crystal structure of human aldose reductase complexed with NADP and IDD552 at ph 5==
-	<StructureSection load='1t40' size='340' side='right' caption='[[1t40]], [[Resolution\|resolution]] 1.80Å' scene=''>	+	<StructureSection load='1t40' size='340' side='right'caption='[[1t40]], [[Resolution\|resolution]] 1.80Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[1t40]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1T40 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1T40 FirstGlance]. <br>		<table><tr><td colspan='2'>[[1t40]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1T40 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1T40 FirstGlance]. <br>
Line 15:		Line 15:
	Check<jmol>		Check<jmol>
	<jmolCheckbox>		<jmolCheckbox>
-	<scriptWhenChecked>select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/t4/1t40_consurf.spt"</scriptWhenChecked>	+	<scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/t4/1t40_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 30:		Line 30:
	</div>		</div>
	<div class="pdbe-citations 1t40" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 1t40" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Aldose reductase 3D structures\|Aldose reductase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
Line 36:		Line 39:
	[[Category: Aldehyde reductase]]		[[Category: Aldehyde reductase]]
	[[Category: Human]]		[[Category: Human]]
		+	[[Category: Large Structures]]
	[[Category: Chevrier, B]]		[[Category: Chevrier, B]]
	[[Category: Hazemann, I]]		[[Category: Hazemann, I]]

OCA at 11:33, 12 October 2017

OCA — Thu, 12 Oct 2017 11:33:31 GMT

←Older revision		Revision as of 11:33, 12 October 2017
Line 1:		Line 1:
		+
	==Crystal structure of human aldose reductase complexed with NADP and IDD552 at ph 5==		==Crystal structure of human aldose reductase complexed with NADP and IDD552 at ph 5==
	<StructureSection load='1t40' size='340' side='right' caption='[[1t40]], [[Resolution\|resolution]] 1.80Å' scene=''>		<StructureSection load='1t40' size='340' side='right' caption='[[1t40]], [[Resolution\|resolution]] 1.80Å' scene=''>
Line 6:		Line 7:
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[1t41\|1t41]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[1t41\|1t41]]</td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Aldehyde_reductase Aldehyde reductase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.21 1.1.1.21] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Aldehyde_reductase Aldehyde reductase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.21 1.1.1.21] </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=1t40 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1t40 OCA], [http://pdbe.org/1t40 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=1t40 RCSB], [http://www.ebi.ac.uk/pdbsum/1t40 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=1t40 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1t40 OCA], [http://pdbe.org/1t40 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=1t40 RCSB], [http://www.ebi.ac.uk/pdbsum/1t40 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=1t40 ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
Line 18:		Line 19:
	<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=1t40 ConSurf].
	<div style="clear:both"></div>		<div style="clear:both"></div>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
Line 29:		Line 30:
	</div>		</div>
	<div class="pdbe-citations 1t40" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 1t40" style="background-color:#fffaf0;"></div>
-
-	==See Also==
-	*[[Aldose Reductase\|Aldose Reductase]]
	== References ==		== References ==
	<references/>		<references/>

OCA at 11:34, 11 September 2015

OCA — Fri, 11 Sep 2015 11:34:36 GMT

←Older revision		Revision as of 11:34, 11 September 2015
Line 2:		Line 2:
	<StructureSection load='1t40' size='340' side='right' caption='[[1t40]], [[Resolution\|resolution]] 1.80Å' scene=''>		<StructureSection load='1t40' size='340' side='right' caption='[[1t40]], [[Resolution\|resolution]] 1.80Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[1t40]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/~~Homo_sapiens Homo sapiens~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1T40 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1T40 FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[1t40]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1T40 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1T40 FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=ID5:[5-FLUORO-2-({[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]AMINO}CARBONYL)PHENOXY]ACETIC+ACID'>ID5</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=ID5:[5-FLUORO-2-({[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]AMINO}CARBONYL)PHENOXY]ACETIC+ACID'>ID5</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</scene></td></tr>
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[1t41\|1t41]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[1t41\|1t41]]</td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Aldehyde_reductase Aldehyde reductase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.21 1.1.1.21] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Aldehyde_reductase Aldehyde reductase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.21 1.1.1.21] </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=1t40 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1t40 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=1t40 RCSB], [http://www.ebi.ac.uk/pdbsum/1t40 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=1t40 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1t40 OCA], [http://pdbe.org/1t40 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=1t40 RCSB], [http://www.ebi.ac.uk/pdbsum/1t40 PDBsum]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
Line 28:		Line 28:
	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 1t40" style="background-color:#fffaf0;"></div>

	==See Also==		==See Also==
Line 36:		Line 37:
	</StructureSection>		</StructureSection>
	[[Category: Aldehyde reductase]]		[[Category: Aldehyde reductase]]
-	[[Category: ~~Homo sapiens~~]]	+	[[Category: Human]]
	[[Category: Chevrier, B]]		[[Category: Chevrier, B]]
	[[Category: Hazemann, I]]		[[Category: Hazemann, I]]

OCA at 15:55, 25 December 2014

OCA — Thu, 25 Dec 2014 15:55:05 GMT

←Older revision		Revision as of 15:55, 25 December 2014
Line 3:		Line 3:
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[1t40]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1T40 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1T40 FirstGlance]. <br>		<table><tr><td colspan='2'>[[1t40]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1T40 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1T40 FirstGlance]. <br>
-	</td></tr><tr><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=ID5:[5-FLUORO-2-({[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]AMINO}CARBONYL)PHENOXY]ACETIC+ACID'>ID5</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</scene><br>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=ID5:[5-FLUORO-2-({[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]AMINO}CARBONYL)PHENOXY]ACETIC+ACID'>ID5</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</scene></td></tr>
-	<tr><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[1t41\|1t41]]</td></tr>	+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[1t41\|1t41]]</td></tr>
-	<tr><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Aldehyde_reductase Aldehyde reductase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.21 1.1.1.21] </span></td></tr>	+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Aldehyde_reductase Aldehyde reductase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.21 1.1.1.21] </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=1t40 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1t40 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=1t40 RCSB], [http://www.ebi.ac.uk/pdbsum/1t40 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=1t40 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1t40 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=1t40 RCSB], [http://www.ebi.ac.uk/pdbsum/1t40 PDBsum]</span></td></tr>
-	<table>	+	</table>
		+	== Function ==
		+	[[http://www.uniprot.org/uniprot/ALDR_HUMAN ALDR_HUMAN]] Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols with a broad range of catalytic efficiencies.
	== Evolutionary Conservation ==		== Evolutionary Conservation ==
	[[Image:Consurf_key_small.gif\|200px\|right]]		[[Image:Consurf_key_small.gif\|200px\|right]]
Line 35:		Line 37:
	[[Category: Aldehyde reductase]]		[[Category: Aldehyde reductase]]
	[[Category: Homo sapiens]]		[[Category: Homo sapiens]]
-	[[Category: Chevrier, B.]]	+	[[Category: Chevrier, B]]
-	[[Category: Hazemann, I.]]	+	[[Category: Hazemann, I]]
-	[[Category: Joachimiak, A.]]	+	[[Category: Joachimiak, A]]
-	[[Category: Karplus, M.]]	+	[[Category: Karplus, M]]
-	[[Category: Mitschler, A.]]	+	[[Category: Mitschler, A]]
-	[[Category: Podjarny, A.]]	+	[[Category: Podjarny, A]]
-	[[Category: Ruiz, F.]]	+	[[Category: Ruiz, F]]
-	[[Category: Schneider, T.]]	+	[[Category: Schneider, T]]
	[[Category: Aldose reductase]]		[[Category: Aldose reductase]]
	[[Category: Inhibitor binding]]		[[Category: Inhibitor binding]]
	[[Category: Oxidoreductase]]		[[Category: Oxidoreductase]]
	[[Category: Ternary complex]]		[[Category: Ternary complex]]

OCA at 20:31, 28 September 2014

OCA — Sun, 28 Sep 2014 20:31:24 GMT

←Older revision		Revision as of 20:31, 28 September 2014
Line 1:		Line 1:
-	[[~~Image:~~1t40.~~png~~\|~~left~~\|200px]]	+	==Crystal structure of human aldose reductase complexed with NADP and IDD552 at ph 5==
		+	<StructureSection load='1t40' size='340' side='right' caption='[[1t40]], [[Resolution\|resolution]] 1.80Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[1t40]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1T40 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1T40 FirstGlance]. <br>
		+	</td></tr><tr><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=ID5:[5-FLUORO-2-({[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]AMINO}CARBONYL)PHENOXY]ACETIC+ACID'>ID5</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</scene><br>
		+	<tr><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[1t41\|1t41]]</td></tr>
		+	<tr><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Aldehyde_reductase Aldehyde reductase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.21 1.1.1.21] </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=1t40 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1t40 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=1t40 RCSB], [http://www.ebi.ac.uk/pdbsum/1t40 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/t4/1t40_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 ==
		+	The X-ray crystal structure of human aldose reductase (ALR2) in complex with the inhibitor IDD552 was determined using crystals obtained from two crystallization conditions with different pH values (pH 5 and 8). In both structures the charged carboxylic head of the inhibitor binds to the active site, making hydrogen-bond interactions with His110 and Tyr48 and electrostatic interactions with NADP+. There is an important difference between the two structures: the observation of a double conformation of the carboxylic acid moiety of the inhibitor at pH 8, with one water molecule interacting with the main configuration. This is the first time that a water molecule has been observed deep inside the ALR2 active site. Furthermore, in the configuration with the lower occupancy factor the difference electron-density map shows a clear peak (2.5sigma) for the H atom in the hydrogen bond between the inhibitor's carboxylic acid and the Tyr48 side-chain O atom. The position of this peak implies that this H atom is shared between both O atoms, indicating possible direct proton transfer from this residue to the inhibitor. This fact agrees with the model of the catalytic mechanism, in which the proton is donated by the Tyr48 hydroxyl to the substrate. These observations are useful both in drug design and in understanding the ALR2 mechanism.

-	~~{{STRUCTURE_1t40\| PDB=1t40 \| SCENE= }}~~	+	The crystallographic structure of the aldose reductase-IDD552 complex shows direct proton donation from tyrosine 48.,Ruiz F, Hazemann I, Mitschler A, Joachimiak A, Schneider T, Karplus M, Podjarny A Acta Crystallogr D Biol Crystallogr. 2004 Aug;60(Pt 8):1347-54. Epub 2004, Jul 21. PMID:15272156<ref>PMID:15272156</ref>

-	~~===Crystal structure~~ of ~~human aldose reductase complexed with NADP and IDD552 at ph 5===~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-		+	</div>
-	~~{{ABSTRACT_PUBMED_15272156}}~~	+
-		+
-	~~==About this Structure==~~	+
-	~~[[1t40]] is a 1 chain structure with sequence from [http://en~~.~~wikipedia~~.~~org/wiki/Homo_sapiens Homo sapiens]~~. ~~Full crystallographic information is available from [http:~~/~~/oca.weizmann.ac.il/oca-bin/ocashort?id=1T40 OCA].~~	+

	==See Also==		==See Also==
	*[[Aldose Reductase\|Aldose Reductase]]		*[[Aldose Reductase\|Aldose Reductase]]
-		+	== References ==
-	==~~Reference~~==	+	<references/>
-	<~~ref group="xtra">PMID:015272156<~~/~~ref~~><~~references group="xtra"~~/>	+	__TOC__
		+	</StructureSection>
	[[Category: Aldehyde reductase]]		[[Category: Aldehyde reductase]]
	[[Category: Homo sapiens]]		[[Category: Homo sapiens]]

OCA at 18:35, 20 October 2012

OCA — Sat, 20 Oct 2012 18:35:36 GMT

←Older revision		Revision as of 18:35, 20 October 2012
Line 8:		Line 8:

	==About this Structure==		==About this Structure==
-	[[1t40]] is a 1 chain structure ~~of [[Aldose Reductase]]~~ with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1T40 OCA].	+	[[1t40]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1T40 OCA].

	==See Also==		==See Also==

OCA: Protected "1t40" [edit=sysop:move=sysop]

OCA — Fri, 27 Jul 2012 04:34:23 GMT

Protected "1t40" [edit=sysop:move=sysop]

←Older revision

Revision as of 04:34, 27 July 2012

OCA at 04:34, 27 July 2012

OCA — Fri, 27 Jul 2012 04:34:22 GMT

←Older revision		Revision as of 04:34, 27 July 2012
Line 1:		Line 1:
-	{{Seed}}
	[[Image:1t40.png\|left\|200px]]		[[Image:1t40.png\|left\|200px]]

-	<!--
-	The line below this paragraph, containing "STRUCTURE_1t40", 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.
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	{{STRUCTURE_1t40\| PDB=1t40 \| SCENE= }}		{{STRUCTURE_1t40\| PDB=1t40 \| SCENE= }}

	===Crystal structure of human aldose reductase complexed with NADP and IDD552 at ph 5===		===Crystal structure of human aldose reductase complexed with NADP and IDD552 at ph 5===

-
-	<!--
-	The line below this paragraph, {{ABSTRACT_PUBMED_15272156}}, adds the Publication Abstract to the page
-	(as it appears on PubMed at http://www.pubmed.gov), where 15272156 is the PubMed ID number.
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	{{ABSTRACT_PUBMED_15272156}}		{{ABSTRACT_PUBMED_15272156}}

	==About this Structure==		==About this Structure==
-	~~1T40~~ is a 1 chain structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1T40 OCA].	+	[[1t40]] is a 1 chain structure of [[Aldose Reductase]] with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1T40 OCA].
		+
		+	==See Also==
		+	*[[Aldose Reductase\|Aldose Reductase]]

	==Reference==		==Reference==
-	<ref group="xtra">PMID:~~15272156~~</ref><references group="xtra"/>	+	<ref group="xtra">PMID:015272156</ref><references group="xtra"/>
	[[Category: Aldehyde reductase]]		[[Category: Aldehyde reductase]]
	[[Category: Homo sapiens]]		[[Category: Homo sapiens]]
Line 36:		Line 27:
	[[Category: Aldose reductase]]		[[Category: Aldose reductase]]
	[[Category: Inhibitor binding]]		[[Category: Inhibitor binding]]
		+	[[Category: Oxidoreductase]]
	[[Category: Ternary complex]]		[[Category: Ternary complex]]
-	[[Category: X-ray crystallography]]
-
-	''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Tue Feb 17 21:01:57 2009''