4qxi - Revision history

OCA at 15:11, 8 November 2023

OCA — Wed, 08 Nov 2023 15:11:01 GMT

←Older revision		Revision as of 15:11, 8 November 2023
Line 1:		Line 1:

	==Crystal structure of human AR complexed with NADP+ and AK198==		==Crystal structure of human AR complexed with NADP+ and AK198==
-	<StructureSection load='4qxi' size='340' side='right'caption='[[4qxi]]' scene=''>	+	<StructureSection load='4qxi' size='340' side='right'caption='[[4qxi]], [[Resolution\|resolution]] 0.87Å' 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=4QXI OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4QXI FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4qxi]] 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=4QXI OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4QXI 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=4qxi FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4qxi OCA], [https://pdbe.org/4qxi PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4qxi RCSB], [https://www.ebi.ac.uk/pdbsum/4qxi PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4qxi ProSAT]</span></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]] 0.867Å</td></tr>
		+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=I98:{2-[(4-AMINO-2-FLUOROBENZYL)CARBAMOYL]-5-CHLOROPHENOXY}ACETIC+ACID'>I98</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</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=4qxi FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4qxi OCA], [https://pdbe.org/4qxi PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4qxi RCSB], [https://www.ebi.ac.uk/pdbsum/4qxi PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4qxi ProSAT]</span></td></tr>
	</table>		</table>
		+	== 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.
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	The effect of halogen-to-hydrogen bond substitution on the binding energetics and biological activity of a human aldose reductase inhibitor has been studied using X-ray crystallography, IC50 measurements, advanced binding free energy calculations, and simulations. The replacement of Br or I atoms by an amine (NH2) group has not induced changes in the original geometry of the complex, which made it possible to study the isolated features of selected noncovalent interactions in a biomolecular complex.
		+
		+	The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition.,Fanfrlik J, Ruiz FX, Kadlcikova A, Rezac J, Cousido-Siah A, Mitschler A, Haldar S, Lepsik M, Kolar MH, Majer P, Podjarny AD, Hobza P ACS Chem Biol. 2015 Jul 17;10(7):1637-42. doi: 10.1021/acschembio.5b00151. Epub, 2015 May 6. PMID:25919404<ref>PMID:25919404</ref>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 4qxi" 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: Homo sapiens]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
	[[Category: Cousido-Siah A]]		[[Category: Cousido-Siah A]]

OCA at 10:56, 31 August 2022

OCA — Wed, 31 Aug 2022 10:56:57 GMT

←Older revision		Revision as of 10:56, 31 August 2022
Line 1:		Line 1:

	==Crystal structure of human AR complexed with NADP+ and AK198==		==Crystal structure of human AR complexed with NADP+ and AK198==
-	<StructureSection load='4qxi' size='340' side='right'caption='[[4qxi]]~~, [[Resolution\|resolution]] 0.87Å~~' scene=''>	+	<StructureSection load='4qxi' size='340' side='right'caption='[[4qxi]]' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>~~[[4qxi]] is a 1 chain structure.~~ Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4QXI OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4QXI FirstGlance]. <br>	+	<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4QXI OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4QXI FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=I98:{2-[(4-AMINO-2-FLUOROBENZYL)CARBAMOYL]-5-CHLOROPHENOXY}ACETIC+ACID'>I98</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</scene></td></tr>	+	</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=4qxi FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4qxi OCA], [https://pdbe.org/4qxi PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4qxi RCSB], [https://www.ebi.ac.uk/pdbsum/4qxi PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4qxi ProSAT]</span></td></tr>
-	~~<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[1us0\|1us0]], [[2iki\|2iki]]</div></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=4qxi FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4qxi OCA], [https://pdbe.org/4qxi PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4qxi RCSB], [https://www.ebi.ac.uk/pdbsum/4qxi PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4qxi ProSAT]</span></td></tr>	+
	</table>		</table>
-	== 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.
-	<div style="background-color:#fffaf0;">
-	== Publication Abstract from PubMed ==
-	The effect of halogen-to-hydrogen bond substitution on the binding energetics and biological activity of a human aldose reductase inhibitor has been studied using X-ray crystallography, IC50 measurements, advanced binding free energy calculations, and simulations. The replacement of Br or I atoms by an amine (NH2) group has not induced changes in the original geometry of the complex, which made it possible to study the isolated features of selected noncovalent interactions in a biomolecular complex.
-
-	The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition.,Fanfrlik J, Ruiz FX, Kadlcikova A, Rezac J, Cousido-Siah A, Mitschler A, Haldar S, Lepsik M, Kolar MH, Majer P, Podjarny AD, Hobza P ACS Chem Biol. 2015 Jul 17;10(7):1637-42. doi: 10.1021/acschembio.5b00151. Epub, 2015 May 6. PMID:25919404<ref>PMID:25919404</ref>
-
-	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	</div>
-	<div class="pdbe-citations 4qxi" 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: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Cousido-Siah, A]]	+	[[Category: Cousido-Siah A]]
-	[[Category: Fanfrlik, J]]	+	[[Category: Fanfrlik J]]
-	[[Category: Hobza, P]]	+	[[Category: Hobza P]]
-	[[Category: Mitschler, A]]	+	[[Category: Mitschler A]]
-	[[Category: Podjarny~~, A D~~]]	+	[[Category: Podjarny AD]]
-	[[Category: Ruiz~~, F X]]~~	+	[[Category: Ruiz FX]]
-	~~[[Category: Aldose reductase]]~~	+
-	~~[[Category: Cytosolic]]~~	+
-	~~[[Category: Diabetes]]~~	+
-	~~[[Category: Halogenated compound]]~~	+
-	~~[[Category: Oxidoreductase]]~~	+
-	~~[[Category: Tim barrel~~]]	+

OCA at 05:07, 25 August 2022

OCA — Thu, 25 Aug 2022 05:07:49 GMT

←Older revision		Revision as of 05:07, 25 August 2022
Line 3:		Line 3:
	<StructureSection load='4qxi' size='340' side='right'caption='[[4qxi]], [[Resolution\|resolution]] 0.87Å' scene=''>		<StructureSection load='4qxi' size='340' side='right'caption='[[4qxi]], [[Resolution\|resolution]] 0.87Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4qxi]] 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=4QXI OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=4QXI FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4qxi]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4QXI OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4QXI FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=I98:{2-[(4-AMINO-2-FLUOROBENZYL)CARBAMOYL]-5-CHLOROPHENOXY}ACETIC+ACID'>I98</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=I98:{2-[(4-AMINO-2-FLUOROBENZYL)CARBAMOYL]-5-CHLOROPHENOXY}ACETIC+ACID'>I98</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">[[1us0\|1us0]], [[2iki\|2iki]]</td>~~</tr>~~	+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[1us0\|1us0]], [[2iki\|2iki]]</div></td></tr>
-	~~<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">AKR1B1, ALDR1 ([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'>[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='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'>[https://proteopedia.org/fgij/fg.htm?mol=4qxi FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4qxi OCA], [https://pdbe.org/4qxi PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4qxi RCSB], [https://www.ebi.ac.uk/pdbsum/4qxi PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4qxi ProSAT]</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=4qxi FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4qxi OCA], [~~http~~://pdbe.org/4qxi PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=4qxi RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/4qxi PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=4qxi 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.
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 29:		Line 28:
	</StructureSection>		</StructureSection>
	[[Category: Aldehyde reductase]]		[[Category: Aldehyde reductase]]
-	[[Category: Human]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
	[[Category: Cousido-Siah, A]]		[[Category: Cousido-Siah, A]]

OCA at 08:56, 24 April 2019

OCA — Wed, 24 Apr 2019 08:56:24 GMT

←Older revision		Revision as of 08:56, 24 April 2019
Line 1:		Line 1:

	==Crystal structure of human AR complexed with NADP+ and AK198==		==Crystal structure of human AR complexed with NADP+ and AK198==
-	<StructureSection load='4qxi' size='340' side='right' caption='[[4qxi]], [[Resolution\|resolution]] 0.87Å' scene=''>	+	<StructureSection load='4qxi' size='340' side='right'caption='[[4qxi]], [[Resolution\|resolution]] 0.87Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4qxi]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4QXI OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4QXI FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4qxi]] 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=4QXI OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4QXI FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=I98:{2-[(4-AMINO-2-FLUOROBENZYL)CARBAMOYL]-5-CHLOROPHENOXY}ACETIC+ACID'>I98</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=I98:{2-[(4-AMINO-2-FLUOROBENZYL)CARBAMOYL]-5-CHLOROPHENOXY}ACETIC+ACID'>I98</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">[[1us0\|1us0]], [[2iki\|2iki]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[1us0\|1us0]], [[2iki\|2iki]]</td></tr>
		+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">AKR1B1, ALDR1 ([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/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=4qxi FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4qxi OCA], [http://pdbe.org/4qxi PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4qxi RCSB], [http://www.ebi.ac.uk/pdbsum/4qxi PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4qxi ProSAT]</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=4qxi FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4qxi OCA], [http://pdbe.org/4qxi PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4qxi RCSB], [http://www.ebi.ac.uk/pdbsum/4qxi PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4qxi ProSAT]</span></td></tr>
Line 22:		Line 23:

	==See Also==		==See Also==
-	*[[Aldose ~~Reductase~~\|Aldose ~~Reductase~~]]	+	*[[Aldose reductase 3D structures\|Aldose reductase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
Line 28:		Line 29:
	</StructureSection>		</StructureSection>
	[[Category: Aldehyde reductase]]		[[Category: Aldehyde reductase]]
		+	[[Category: Human]]
		+	[[Category: Large Structures]]
	[[Category: Cousido-Siah, A]]		[[Category: Cousido-Siah, A]]
	[[Category: Fanfrlik, J]]		[[Category: Fanfrlik, J]]

OCA at 14:17, 27 April 2017

OCA — Thu, 27 Apr 2017 14:17:30 GMT

←Older revision		Revision as of 14:17, 27 April 2017
Line 1:		Line 1:
		+
	==Crystal structure of human AR complexed with NADP+ and AK198==		==Crystal structure of human AR complexed with NADP+ and AK198==
	<StructureSection load='4qxi' size='340' side='right' caption='[[4qxi]], [[Resolution\|resolution]] 0.87Å' scene=''>		<StructureSection load='4qxi' size='340' side='right' caption='[[4qxi]], [[Resolution\|resolution]] 0.87Å' scene=''>
Line 6:		Line 7:
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[1us0\|1us0]], [[2iki\|2iki]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[1us0\|1us0]], [[2iki\|2iki]]</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=4qxi FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4qxi OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4qxi RCSB], [http://www.ebi.ac.uk/pdbsum/4qxi 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=4qxi FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4qxi OCA], [http://pdbe.org/4qxi PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4qxi RCSB], [http://www.ebi.ac.uk/pdbsum/4qxi PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4qxi ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
Line 18:		Line 19:
	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 4qxi" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Aldose Reductase\|Aldose Reductase]]
	== References ==		== References ==
	<references/>		<references/>

OCA at 14:05, 22 July 2015

OCA — Wed, 22 Jul 2015 14:05:02 GMT

←Older revision		Revision as of 14:05, 22 July 2015
Line 1:		Line 1:
-	'''~~Unreleased~~ structure'''	+	==Crystal structure of human AR complexed with NADP+ and AK198==
		+	<StructureSection load='4qxi' size='340' side='right' caption='[[4qxi]], [[Resolution\|resolution]] 0.87Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[4qxi]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4QXI OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4QXI FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=I98:{2-[(4-AMINO-2-FLUOROBENZYL)CARBAMOYL]-5-CHLOROPHENOXY}ACETIC+ACID'>I98</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">[[1us0\|1us0]], [[2iki\|2iki]]</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=4qxi FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4qxi OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4qxi RCSB], [http://www.ebi.ac.uk/pdbsum/4qxi PDBsum]</span></td></tr>
		+	</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.
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	The effect of halogen-to-hydrogen bond substitution on the binding energetics and biological activity of a human aldose reductase inhibitor has been studied using X-ray crystallography, IC50 measurements, advanced binding free energy calculations, and simulations. The replacement of Br or I atoms by an amine (NH2) group has not induced changes in the original geometry of the complex, which made it possible to study the isolated features of selected noncovalent interactions in a biomolecular complex.

-	The ~~entry 4qxi is ON HOLD until Paper Publication~~	+	The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition.,Fanfrlik J, Ruiz FX, Kadlcikova A, Rezac J, Cousido-Siah A, Mitschler A, Haldar S, Lepsik M, Kolar MH, Majer P, Podjarny AD, Hobza P ACS Chem Biol. 2015 Jul 17;10(7):1637-42. doi: 10.1021/acschembio.5b00151. Epub, 2015 May 6. PMID:25919404<ref>PMID:25919404</ref>

-	~~Authors: Cousido-Siah~~, A.~~, Mitschler, A~~.~~, Ruiz, F.X., Fanfrlik, J., Hobza, P., Podjarny, A~~.	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-		+	</div>
-	~~Description: Crystal structure of human AR complexed with NADP+ and AK198~~	+	== References ==
-	~~[[Category: Unreleased Structures]]~~	+	<references/>
-	~~[[Category: Mitschler, A]]~~	+	__TOC__
-	[[Category: ~~Podjarny, A~~]]	+	</StructureSection>
		+	[[Category: Aldehyde reductase]]
	[[Category: Cousido-Siah, A]]		[[Category: Cousido-Siah, A]]
		+	[[Category: Fanfrlik, J]]
	[[Category: Hobza, P]]		[[Category: Hobza, P]]
-	[[Category: Ruiz, F.X]]	+	[[Category: Mitschler, A]]
-	[[Category: ~~Fanfrlik, J~~]]	+	[[Category: Podjarny, A D]]
		+	[[Category: Ruiz, F X]]
		+	[[Category: Aldose reductase]]
		+	[[Category: Cytosolic]]
		+	[[Category: Diabetes]]
		+	[[Category: Halogenated compound]]
		+	[[Category: Oxidoreductase]]
		+	[[Category: Tim barrel]]

OCA at 16:13, 24 December 2014

OCA — Wed, 24 Dec 2014 16:13:58 GMT

←Older revision		Revision as of 16:13, 24 December 2014
Line 6:		Line 6:

	Description: Crystal structure of human AR complexed with NADP+ and AK198		Description: Crystal structure of human AR complexed with NADP+ and AK198
		+	[[Category: Unreleased Structures]]
		+	[[Category: Mitschler, A]]
		+	[[Category: Podjarny, A]]
		+	[[Category: Cousido-Siah, A]]
		+	[[Category: Hobza, P]]
		+	[[Category: Ruiz, F.X]]
		+	[[Category: Fanfrlik, J]]

OCA at 01:13, 7 August 2014

OCA — Thu, 07 Aug 2014 01:13:42 GMT

←Older revision		Revision as of 01:13, 7 August 2014
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 4qxi is ON HOLD	+	The entry 4qxi is ON HOLD until Paper Publication

-	Authors: Cousido-Siah, A. , Mitschler, A. , Ruiz, F.X. , Fanfrlik, J. , Hobza, P. , Podjarny, A.	+	Authors: Cousido-Siah, A., Mitschler, A., Ruiz, F.X., Fanfrlik, J., Hobza, P., Podjarny, A.

	Description: Crystal structure of human AR complexed with NADP+ and AK198		Description: Crystal structure of human AR complexed with NADP+ and AK198

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

OCA — Wed, 30 Jul 2014 07:05:26 GMT

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

←Older revision

Revision as of 07:05, 30 July 2014

OCA: New page: '''Unreleased structure''' The entry 4qxi is ON HOLD Authors: Cousido-Siah, A. , Mitschler, A. , Ruiz, F.X. , Fanfrlik, J. , Hobza, P. , Podjarny, A. Description: Crystal structure of ...

OCA — Wed, 30 Jul 2014 07:05:24 GMT

New page: '''Unreleased structure''' The entry 4qxi is ON HOLD Authors: Cousido-Siah, A. , Mitschler, A. , Ruiz, F.X. , Fanfrlik, J. , Hobza, P. , Podjarny, A. Description: Crystal structure of ...

New page

'''Unreleased structure'''

The entry 4qxi is ON HOLD

Authors: Cousido-Siah, A. , Mitschler, A. , Ruiz, F.X. , Fanfrlik, J. , Hobza, P. , Podjarny, A.

Description: Crystal structure of human AR complexed with NADP+ and AK198