3sie - Revision history

OCA at 08:36, 20 March 2024

2024-03-20T08:36:53Z

← Older revision		Revision as of 08:36, 20 March 2024
Line 3:		Line 3:
	<StructureSection load='3sie' size='340' side='right'caption='[[3sie]], [[Resolution\|resolution]] 1.93Å' scene=''>		<StructureSection load='3sie' size='340' side='right'caption='[[3sie]], [[Resolution\|resolution]] 1.93Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[3sie]] is a 2 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=3SIE OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3SIE FirstGlance]. <br>		<table><tr><td colspan='2'>[[3sie]] is a 2 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=3SIE OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3SIE FirstGlance]. <br>
	</td></tr><tr id='~~ligand~~'><td class="sblockLbl"><b>[[~~Ligand~~\|~~Ligands~~:]]</b></td><td class="sblockDat" id="~~ligandDat~~">~~<scene name='pdbligand=5BO:5~~-~~BROMO-6-ETHYL-2-{5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]-2-PROPOXYPHENYL}PYRIMIDIN-4(3H)-ONE'>5BO</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]] 1.93Å</td></tr>
	~~<tr id='related'><td class="sblockLbl"><b>~~[[~~Related_structure~~\|~~Related:~~]]~~</b></td><td class="sblockDat"><div style='overflow: auto~~; ~~max-height: 3em;'>[[3shy\|3shy]], [[3shz\|3shz]]</div>~~</td></tr>		<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=5BO:5-BROMO-6-ETHYL-2-{5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]-2-PROPOXYPHENYL}PYRIMIDIN-4(3H)-ONE'>5BO</scene></td></tr>
	<tr id='~~gene~~'><td class="sblockLbl"><b>[[~~Gene~~\|~~Gene~~:]]</b></td><td class="sblockDat"~~>PDE5, PDE5A ([https://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/3',~~5'-~~cyclic~~-~~GMP_phosphodiesterase 3',~~5'-~~cyclic~~-~~GMP phosphodiesterase~~]~~, with EC number [https://www.brenda~~-~~enzymes.info/php/result_flat.php4?ecno=3.1.~~4~~.35 3.1.4.35]~~ </~~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=3sie FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3sie OCA], [https://pdbe.org/3sie PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3sie RCSB], [https://www.ebi.ac.uk/pdbsum/3sie PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3sie 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=3sie FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3sie OCA], [https://pdbe.org/3sie PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3sie RCSB], [https://www.ebi.ac.uk/pdbsum/3sie PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3sie ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
	[[https://www.uniprot.org/uniprot/PDE5A_HUMAN PDE5A_HUMAN]] Plays a role in signal transduction by regulating the intracellular concentration of cyclic nucleotides. This phosphodiesterase catalyzes the specific hydrolysis of cGMP to 5'-GMP.		[https://www.uniprot.org/uniprot/PDE5A_HUMAN PDE5A_HUMAN] Plays a role in signal transduction by regulating the intracellular concentration of cyclic nucleotides. This phosphodiesterase catalyzes the specific hydrolysis of cGMP to 5'-GMP.
	~~<div style="background-color:#fffaf0;">~~
	~~== Publication Abstract from PubMed ==~~
	For proof-of-concept of halogen bonding in drug design, a series of halogenated compounds were designed based on a lead structure as new inhibitors of phosphodiesterase type 5. Bioassay results revealed a good correlation between the measured bioactivity and the calculated halogen bond energy. Our X-ray crystal structures verified the existence of the predicted halogen bonds, demonstrating that the halogen bond is an applicable tool in drug design and should be routinely considered in lead optimization.

	Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors.,Xu Z, Liu Z, Chen T, Chen T, Wang Z, Tian G, Shi J, Wang X, Lu Y, Yan X, Wang G, Jiang H, Chen K, Wang S, Xu Y, Shen J, Zhu W J Med Chem. 2011 Aug 11;54(15):5607-11. Epub 2011 Jul 14. PMID:21714539<ref>PMID:21714539</ref>

	~~From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>~~
	~~</div>~~
	~~<div class="pdbe-citations 3sie" style="background-color:#fffaf0;"></div>~~

	==See Also==		==See Also==
	*[[Phosphodiesterase 3D structures\|Phosphodiesterase 3D structures]]		*[[Phosphodiesterase 3D structures\|Phosphodiesterase 3D structures]]
	~~== References ==~~
	~~<references/>~~
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
	[[Category: ~~3',5'-cyclic-GMP phosphodiesterase]]~~		[[Category: Homo sapiens]]
	~~[[Category: Human~~]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
	[[Category: Chen, T]]		[[Category: Chen T]]
	[[Category: Chen~~, T T~~]]		[[Category: Chen TT]]
	[[Category: Xu~~, Y C]]~~		[[Category: Xu YC]]
	~~[[Category: Hydrolase-hydrolase inhibitor complex]]~~
	~~[[Category: Pde5a inhibitor~~]]

OCA at 07:57, 29 June 2022

2022-06-29T07:57:27Z

← Older revision		Revision as of 07:57, 29 June 2022
Line 1:		Line 1:

	==Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors==		==Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors==
	<StructureSection load='3sie' size='340' side='right' caption='[[3sie]], [[Resolution\|resolution]] 1.93Å' scene=''>		<StructureSection load='3sie' size='340' side='right'caption='[[3sie]], [[Resolution\|resolution]] 1.93Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[3sie]] is a 2 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=3SIE OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=3SIE FirstGlance]. <br>		<table><tr><td colspan='2'>[[3sie]] is a 2 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=3SIE OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3SIE FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=5BO:5-BROMO-6-ETHYL-2-{5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]-2-PROPOXYPHENYL}PYRIMIDIN-4(3H)-ONE'>5BO</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=5BO:5-BROMO-6-ETHYL-2-{5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]-2-PROPOXYPHENYL}PYRIMIDIN-4(3H)-ONE'>5BO</scene></td></tr>
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3shy\|3shy]], [[3shz\|3shz]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[3shy\|3shy]], [[3shz\|3shz]]</div></td></tr>
	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">PDE5, PDE5A ([~~http~~://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</td></tr>		<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">PDE5, PDE5A ([https://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/3',5'-cyclic-GMP_phosphodiesterase 3',5'-cyclic-GMP phosphodiesterase], with EC number [~~http~~://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.4.35 3.1.4.35] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/3',5'-cyclic-GMP_phosphodiesterase 3',5'-cyclic-GMP phosphodiesterase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.4.35 3.1.4.35] </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=3sie FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3sie OCA], [~~http~~://pdbe.org/3sie PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=3sie RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/3sie PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=3sie 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=3sie FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3sie OCA], [https://pdbe.org/3sie PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3sie RCSB], [https://www.ebi.ac.uk/pdbsum/3sie PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3sie ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
	[[~~http~~://www.uniprot.org/uniprot/PDE5A_HUMAN PDE5A_HUMAN]] Plays a role in signal transduction by regulating the intracellular concentration of cyclic nucleotides. This phosphodiesterase catalyzes the specific hydrolysis of cGMP to 5'-GMP.		[[https://www.uniprot.org/uniprot/PDE5A_HUMAN PDE5A_HUMAN]] Plays a role in signal transduction by regulating the intracellular concentration of cyclic nucleotides. This phosphodiesterase catalyzes the specific hydrolysis of cGMP to 5'-GMP.
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 23:		Line 23:

	==See Also==		==See Also==
	*[[Phosphodiesterase\|Phosphodiesterase]]		*[[Phosphodiesterase 3D structures\|Phosphodiesterase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
Line 30:		Line 30:
	[[Category: 3',5'-cyclic-GMP phosphodiesterase]]		[[Category: 3',5'-cyclic-GMP phosphodiesterase]]
	[[Category: Human]]		[[Category: Human]]
			[[Category: Large Structures]]
	[[Category: Chen, T]]		[[Category: Chen, T]]
	[[Category: Chen, T T]]		[[Category: Chen, T T]]

OCA at 11:29, 4 August 2016

2016-08-04T11:29:08Z

← Older revision		Revision as of 11:29, 4 August 2016
Line 1:		Line 1:

	==Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors==		==Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors==
	<StructureSection load='3sie' size='340' side='right' caption='[[3sie]], [[Resolution\|resolution]] 1.93Å' scene=''>		<StructureSection load='3sie' size='340' side='right' caption='[[3sie]], [[Resolution\|resolution]] 1.93Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[3sie]] is a 2 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=3SIE OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3SIE FirstGlance]. <br>		<table><tr><td colspan='2'>[[3sie]] is a 2 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=3SIE OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3SIE FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=5BO:5-BROMO-6-ETHYL-2-{5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]-2-PROPOXYPHENYL}PYRIMIDIN-4(3H)-ONE'>5BO</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=5BO:5-BROMO-6-ETHYL-2-{5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]-2-PROPOXYPHENYL}PYRIMIDIN-4(3H)-ONE'>5BO</scene></td></tr>
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3shy\|3shy]], [[3shz\|3shz]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3shy\|3shy]], [[3shz\|3shz]]</td></tr>
	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">PDE5, PDE5A ([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">PDE5, PDE5A ([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/3',5'-cyclic-GMP_phosphodiesterase 3',5'-cyclic-GMP phosphodiesterase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.4.35 3.1.4.35] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/3',5'-cyclic-GMP_phosphodiesterase 3',5'-cyclic-GMP phosphodiesterase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.4.35 3.1.4.35] </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=3sie FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3sie OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3sie RCSB], [http://www.ebi.ac.uk/pdbsum/3sie 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=3sie FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3sie OCA], [http://pdbe.org/3sie PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3sie RCSB], [http://www.ebi.ac.uk/pdbsum/3sie PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=3sie 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 3sie" style="background-color:#fffaf0;"></div>

	==See Also==		==See Also==
Line 27:		Line 29:
	</StructureSection>		</StructureSection>
	[[Category: 3',5'-cyclic-GMP phosphodiesterase]]		[[Category: 3',5'-cyclic-GMP phosphodiesterase]]
	[[Category: ~~Homo sapiens~~]]		[[Category: Human]]
	[[Category: Chen, T]]		[[Category: Chen, T]]
	[[Category: Chen, T T]]		[[Category: Chen, T T]]

OCA at 08:51, 25 December 2014

2014-12-25T08:51:11Z

← Older revision		Revision as of 08:51, 25 December 2014
Line 9:		Line 9:
	<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=3sie FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3sie OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3sie RCSB], [http://www.ebi.ac.uk/pdbsum/3sie 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=3sie FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3sie OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3sie RCSB], [http://www.ebi.ac.uk/pdbsum/3sie PDBsum]</span></td></tr>
	</table>		</table>
			== Function ==
			[[http://www.uniprot.org/uniprot/PDE5A_HUMAN PDE5A_HUMAN]] Plays a role in signal transduction by regulating the intracellular concentration of cyclic nucleotides. This phosphodiesterase catalyzes the specific hydrolysis of cGMP to 5'-GMP.
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==

OCA at 13:11, 9 December 2014

2014-12-09T13:11:26Z

← Older revision		Revision as of 13:11, 9 December 2014
Line 1:		Line 1:
	[[~~Image~~:~~3sie~~.~~png~~\|~~left~~\|~~200px~~]]		==Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors==
			<StructureSection load='3sie' size='340' side='right' caption='[[3sie]], [[Resolution\|resolution]] 1.93Å' scene=''>
			== Structural highlights ==
			<table><tr><td colspan='2'>[[3sie]] is a 2 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=3SIE OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3SIE FirstGlance]. <br>
			</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=5BO:5-BROMO-6-ETHYL-2-{5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]-2-PROPOXYPHENYL}PYRIMIDIN-4(3H)-ONE'>5BO</scene></td></tr>
			<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3shy\|3shy]], [[3shz\|3shz]]</td></tr>
			<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">PDE5, PDE5A ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])</td></tr>
			<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/3',5'-cyclic-GMP_phosphodiesterase 3',5'-cyclic-GMP phosphodiesterase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.4.35 3.1.4.35] </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=3sie FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3sie OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3sie RCSB], [http://www.ebi.ac.uk/pdbsum/3sie PDBsum]</span></td></tr>
			</table>
			<div style="background-color:#fffaf0;">
			== Publication Abstract from PubMed ==
			For proof-of-concept of halogen bonding in drug design, a series of halogenated compounds were designed based on a lead structure as new inhibitors of phosphodiesterase type 5. Bioassay results revealed a good correlation between the measured bioactivity and the calculated halogen bond energy. Our X-ray crystal structures verified the existence of the predicted halogen bonds, demonstrating that the halogen bond is an applicable tool in drug design and should be routinely considered in lead optimization.

	~~{{STRUCTURE_3sie\| PDB=3sie \| SCENE= }}~~		Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors.,Xu Z, Liu Z, Chen T, Chen T, Wang Z, Tian G, Shi J, Wang X, Lu Y, Yan X, Wang G, Jiang H, Chen K, Wang S, Xu Y, Shen J, Zhu W J Med Chem. 2011 Aug 11;54(15):5607-11. Epub 2011 Jul 14. PMID:21714539<ref>PMID:21714539</ref>

	~~===Crystal structure~~ of the ~~PDE5A1 catalytic domain in complex with novel inhibitors===~~		From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
			</div>
	~~{{ABSTRACT_PUBMED_21714539}}~~

	~~==About this Structure==~~
	~~[[3sie]] is a 2 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=3SIE OCA].~~

	==See Also==		==See Also==
	*[[Phosphodiesterase\|Phosphodiesterase]]		*[[Phosphodiesterase\|Phosphodiesterase]]
			== References ==
	==~~Reference~~==		<references/>
	<~~ref group="xtra">PMID:021714539<~~/~~ref~~><~~references group="xtra"~~/>		__TOC__
			</StructureSection>
	[[Category: 3',5'-cyclic-GMP phosphodiesterase]]		[[Category: 3',5'-cyclic-GMP phosphodiesterase]]
	[[Category: Homo sapiens]]		[[Category: Homo sapiens]]
	[[Category: Chen, T.]]		[[Category: Chen, T]]
	[[Category: Chen, T T.]]		[[Category: Chen, T T]]
	[[Category: Xu, Y C.]]		[[Category: Xu, Y C]]
	[[Category: Hydrolase-hydrolase inhibitor complex]]		[[Category: Hydrolase-hydrolase inhibitor complex]]
	[[Category: Pde5a inhibitor]]		[[Category: Pde5a inhibitor]]

OCA at 14:48, 20 October 2012

2012-10-20T14:48:57Z

← Older revision		Revision as of 14:48, 20 October 2012
Line 8:		Line 8:

	==About this Structure==		==About this Structure==
	[[3sie]] is a 2 chain structure ~~of [[Phosphodiesterase]]~~ 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=3SIE OCA].		[[3sie]] is a 2 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=3SIE OCA].

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

OCA at 04:27, 27 June 2012

2012-06-27T04:27:24Z

← Older revision		Revision as of 04:27, 27 June 2012
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	[[Image:3sie.~~jpg~~\|left\|200px]]		[[Image:3sie.png\|left\|200px]]

	~~<!--~~
	~~The line below this paragraph, containing "STRUCTURE_3sie", 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.~~
	~~-->~~
	{{STRUCTURE_3sie\| PDB=3sie \| SCENE= }}		{{STRUCTURE_3sie\| PDB=3sie \| SCENE= }}

	===Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors===		===Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors===


	~~<!--~~
	~~The line below this paragraph, {{ABSTRACT_PUBMED_21714539}}, adds the Publication Abstract to the page~~
	~~(as it appears on PubMed at http://www.pubmed.gov), where 21714539 is the PubMed ID number.~~
	~~-->~~
	{{ABSTRACT_PUBMED_21714539}}		{{ABSTRACT_PUBMED_21714539}}

	==About this Structure==		==About this Structure==
	[[3sie]] is a 2 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=3SIE OCA].		[[3sie]] is a 2 chain structure of [[Phosphodiesterase]] 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=3SIE OCA].

			==See Also==
			*[[Phosphodiesterase\|Phosphodiesterase]]

	==Reference==		==Reference==

OCA at 07:28, 24 August 2011

2011-08-24T07:28:00Z

@@ Line 1: / Line 1: @@
-'''Unreleased structure'''
+[[Image:3sie.jpg|left|200px]]
-The entry 3sie is ON HOLD
+<!--
-Authors: Chen,T.T., Chen,T., Xu,Y.C.
+===Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors===
-Description: Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors

OCA at 06:51, 13 July 2011

2011-07-13T06:51:30Z

← Older revision		Revision as of 06:51, 13 July 2011
Line 5:		Line 5:
	Authors: Chen,T.T., Chen,T., Xu,Y.C.		Authors: Chen,T.T., Chen,T., Xu,Y.C.

	Description: ~~CRYSTAL STRUCTURE OF THE~~ PDE5A1 ~~CATALYTIC DOMAIN IN COMPLEX WITH NOVEL INHIBITORS~~		Description: Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors

OCA: Protected "3sie" [edit=sysop:move=sysop]

2011-06-29T05:45:46Z

Protected "3sie" [edit=sysop:move=sysop]

← Older revision	Revision as of 05:45, 29 June 2011
(No difference)