5hex - Revision history

OCA at 12:32, 6 March 2024

2024-03-06T12:32:04Z

← Older revision		Revision as of 12:32, 6 March 2024
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	== Function ==		== Function ==
	[https://www.uniprot.org/uniprot/HXK2_HUMAN HXK2_HUMAN]		[https://www.uniprot.org/uniprot/HXK2_HUMAN HXK2_HUMAN]
	~~<div style="background-color:#fffaf0;">~~
	~~== Publication Abstract from PubMed ==~~
	A novel series of potent and selective hexokinase 2 (HK2) inhibitors, 2,6-disubstituted glucosamines, has been identified based on HTS hits, exemplified by compound 1. Inhibitor-bound crystal structures revealed that the HK2 enzyme could adopt an "induced-fit" conformation. The SAR study led to the identification of potent HK2 inhibitors, such as compound 34 with greater than 100-fold selectivity over HK1. Compound 25 inhibits in situ glycolysis in a UM-UC-3 bladder tumor cell line via (13)CNMR measurement of [3-(13)C]lactate produced from [1,6-(13)C2]glucose added to the cell culture.

	Discovery of a Novel 2,6-Disubstituted Glucosamine Series of Potent and Selective Hexokinase 2 Inhibitors.,Lin H, Zeng J, Xie R, Schulz MJ, Tedesco R, Qu J, Erhard KF, Mack JF, Raha K, Rendina AR, Szewczuk LM, Kratz PM, Jurewicz AJ, Cecconie T, Martens S, McDevitt PJ, Martin JD, Chen SB, Jiang Y, Nickels L, Schwartz BJ, Smallwood A, Zhao B, Campobasso N, Qian Y, Briand J, Rominger CM, Oleykowski C, Hardwicke MA, Luengo JI ACS Med Chem Lett. 2015 Dec 28;7(3):217-22. doi: 10.1021/acsmedchemlett.5b00214. , eCollection 2016 Mar 10. PMID:26985301<ref>PMID:26985301</ref>

	~~From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>~~
	~~</div>~~
	~~<div class="pdbe-citations 5hex" style="background-color:#fffaf0;"></div>~~

	==See Also==		==See Also==
	*[[Hexokinase 3D structures\|Hexokinase 3D structures]]		*[[Hexokinase 3D structures\|Hexokinase 3D structures]]
	~~== References ==~~
	~~<references/>~~
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>

OCA at 07:33, 9 August 2023

2023-08-09T07:33:43Z

← Older revision		Revision as of 07:33, 9 August 2023
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	<StructureSection load='5hex' size='340' side='right'caption='[[5hex]], [[Resolution\|resolution]] 2.73Å' scene=''>		<StructureSection load='5hex' size='340' side='right'caption='[[5hex]], [[Resolution\|resolution]] 2.73Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[5hex]] 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=5HEX OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://proteopedia.org/fgij/fg.htm?mol=5HEX FirstGlance]. <br>		<table><tr><td colspan='2'>[[5hex]] 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=5HEX OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5HEX FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=604:5-[[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-[(3-BROMOPHENYL)CARBONYLAMINO]-3,4,6-TRIS(OXIDANYL)OXAN-2-YL]METHYLSULFAMOYL]-2-METHYL-FURAN-3-CARBOXYLIC+ACID'>604</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]] 2.734Å</td></tr>
	~~<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[5hfu\|5hfu]]</td></tr>~~		<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=604:5-[[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-[(3-BROMOPHENYL)CARBONYLAMINO]-3,4,6-TRIS(OXIDANYL)OXAN-2-YL]METHYLSULFAMOYL]-2-METHYL-FURAN-3-CARBOXYLIC+ACID'>604</scene></td></tr>
	~~<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">HK2 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</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=5hex FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5hex OCA], [https://pdbe.org/5hex PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5hex RCSB], [https://www.ebi.ac.uk/pdbsum/5hex PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5hex ProSAT]</span></td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Hexokinase Hexokinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.1.1 2.7.1.1] </span></td></tr>
	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[~~http~~://proteopedia.org/fgij/fg.htm?mol=5hex FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5hex OCA], [~~http~~://pdbe.org/5hex PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=5hex RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/5hex PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=5hex ProSAT]</span></td></tr>
	</table>		</table>
			== Function ==
			[https://www.uniprot.org/uniprot/HXK2_HUMAN HXK2_HUMAN]
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
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	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
	[[Category: ~~Hexokinase]]~~		[[Category: Homo sapiens]]
	~~[[Category: Human~~]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
	[[Category: Campobasso, N]]		[[Category: Campobasso N]]
	[[Category: Smallwood, A]]		[[Category: Smallwood A]]
	[[Category: Zhao, B]]		[[Category: Zhao B]]
	~~[[Category: Inhibitor complex]]~~
	~~[[Category: Transferase-transferase inhibitor complex~~]]

OCA at 07:03, 20 May 2020

2020-05-20T07:03:14Z

← Older revision		Revision as of 07:03, 20 May 2020
Line 1:		Line 1:

	==Crystal Structure of Human Hexokinase 2 with cmpd 30, a 2-amino-6-benzenesulfonamide glucosamine==		==Crystal Structure of Human Hexokinase 2 with cmpd 30, a 2-amino-6-benzenesulfonamide glucosamine==
	<StructureSection load='5hex' size='340' side='right' caption='[[5hex]], [[Resolution\|resolution]] 2.73Å' scene=''>		<StructureSection load='5hex' size='340' side='right'caption='[[5hex]], [[Resolution\|resolution]] 2.73Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[5hex]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5HEX OCA]. For a <b>guided tour on the structure components</b> use [http://~~oca.weizmann.ac~~.~~il/oca-docs~~/fgij/fg.htm?mol=5HEX FirstGlance]. <br>		<table><tr><td colspan='2'>[[5hex]] 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=5HEX OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=5HEX FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=604:5-[[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-[(3-BROMOPHENYL)CARBONYLAMINO]-3,4,6-TRIS(OXIDANYL)OXAN-2-YL]METHYLSULFAMOYL]-2-METHYL-FURAN-3-CARBOXYLIC+ACID'>604</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=604:5-[[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-[(3-BROMOPHENYL)CARBONYLAMINO]-3,4,6-TRIS(OXIDANYL)OXAN-2-YL]METHYLSULFAMOYL]-2-METHYL-FURAN-3-CARBOXYLIC+ACID'>604</scene></td></tr>
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[5hfu\|5hfu]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[5hfu\|5hfu]]</td></tr>
			<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">HK2 ([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/Hexokinase Hexokinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.1.1 2.7.1.1] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Hexokinase Hexokinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.1.1 2.7.1.1] </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=5hex FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5hex OCA], [http://pdbe.org/5hex PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5hex RCSB], [http://www.ebi.ac.uk/pdbsum/5hex PDBsum]</span></td></tr>		<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://proteopedia.org/fgij/fg.htm?mol=5hex FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5hex OCA], [http://pdbe.org/5hex PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5hex RCSB], [http://www.ebi.ac.uk/pdbsum/5hex PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5hex ProSAT]</span></td></tr>
	</table>		</table>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
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	</div>		</div>
	<div class="pdbe-citations 5hex" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 5hex" style="background-color:#fffaf0;"></div>

			==See Also==
			*[[Hexokinase 3D structures\|Hexokinase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
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	</StructureSection>		</StructureSection>
	[[Category: Hexokinase]]		[[Category: Hexokinase]]
			[[Category: Human]]
			[[Category: Large Structures]]
	[[Category: Campobasso, N]]		[[Category: Campobasso, N]]
	[[Category: Smallwood, A]]		[[Category: Smallwood, A]]

OCA at 20:36, 11 May 2016

2016-05-11T20:36:04Z

← Older revision		Revision as of 20:36, 11 May 2016
Line 1:		Line 1:
	~~'''Unreleased structure'''~~

	~~The entry~~ 5hex is ~~ON HOLD until Paper~~ Publication		==Crystal Structure of Human Hexokinase 2 with cmpd 30, a 2-amino-6-benzenesulfonamide glucosamine==
			<StructureSection load='5hex' size='340' side='right' caption='[[5hex]], [[Resolution\|resolution]] 2.73Å' scene=''>
			== Structural highlights ==
			<table><tr><td colspan='2'>[[5hex]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5HEX OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5HEX FirstGlance]. <br>
			</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=604:5-[[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-[(3-BROMOPHENYL)CARBONYLAMINO]-3,4,6-TRIS(OXIDANYL)OXAN-2-YL]METHYLSULFAMOYL]-2-METHYL-FURAN-3-CARBOXYLIC+ACID'>604</scene></td></tr>
			<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[5hfu\|5hfu]]</td></tr>
			<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Hexokinase Hexokinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.1.1 2.7.1.1] </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=5hex FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5hex OCA], [http://pdbe.org/5hex PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5hex RCSB], [http://www.ebi.ac.uk/pdbsum/5hex PDBsum]</span></td></tr>
			</table>
			<div style="background-color:#fffaf0;">
			== Publication Abstract from PubMed ==
			A novel series of potent and selective hexokinase 2 (HK2) inhibitors, 2,6-disubstituted glucosamines, has been identified based on HTS hits, exemplified by compound 1. Inhibitor-bound crystal structures revealed that the HK2 enzyme could adopt an "induced-fit" conformation. The SAR study led to the identification of potent HK2 inhibitors, such as compound 34 with greater than 100-fold selectivity over HK1. Compound 25 inhibits in situ glycolysis in a UM-UC-3 bladder tumor cell line via (13)CNMR measurement of [3-(13)C]lactate produced from [1,6-(13)C2]glucose added to the cell culture.

	~~Authors: Campobasso~~, N., Zhao, B., ~~Smallwood, A~~.		Discovery of a Novel 2,6-Disubstituted Glucosamine Series of Potent and Selective Hexokinase 2 Inhibitors.,Lin H, Zeng J, Xie R, Schulz MJ, Tedesco R, Qu J, Erhard KF, Mack JF, Raha K, Rendina AR, Szewczuk LM, Kratz PM, Jurewicz AJ, Cecconie T, Martens S, McDevitt PJ, Martin JD, Chen SB, Jiang Y, Nickels L, Schwartz BJ, Smallwood A, Zhao B, Campobasso N, Qian Y, Briand J, Rominger CM, Oleykowski C, Hardwicke MA, Luengo JI ACS Med Chem Lett. 2015 Dec 28;7(3):217-22. doi: 10.1021/acsmedchemlett.5b00214. , eCollection 2016 Mar 10. PMID:26985301<ref>PMID:26985301</ref>

	~~Description: Crystal Structure of Human Hexokinase 2 with cmpd 30~~, a 2-~~amino~~-~~6-benzenesulfonamide glucosamine~~		From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
	[[Category: ~~Unreleased Structures~~]]		</div>
			<div class="pdbe-citations 5hex" style="background-color:#fffaf0;"></div>
			== References ==
			<references/>
			__TOC__
			</StructureSection>
			[[Category: Hexokinase]]
			[[Category: Campobasso, N]]
	[[Category: Smallwood, A]]		[[Category: Smallwood, A]]
	[[Category: Zhao, B]]		[[Category: Zhao, B]]
	[[Category: ~~Campobasso, N~~]]		[[Category: Inhibitor complex]]
			[[Category: Transferase-transferase inhibitor complex]]

OCA at 15:12, 10 February 2016

2016-02-10T15:12:11Z

← Older revision		Revision as of 15:12, 10 February 2016
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

	The entry 5hex is ON HOLD		The entry 5hex is ON HOLD until Paper Publication

	Authors: Campobasso, N., Zhao, B., Smallwood, A.		Authors: Campobasso, N., Zhao, B., Smallwood, A.

OCA: Protected "5hex" [edit=sysop:move=sysop]

2016-01-13T18:57:18Z

Protected "5hex" [edit=sysop:move=sysop]

← Older revision	Revision as of 18:57, 13 January 2016
(No difference)

OCA: New page: '''Unreleased structure''' The entry 5hex is ON HOLD Authors: Campobasso, N., Zhao, B., Smallwood, A. Description: Crystal Structure of Human Hexokinase 2 with cmpd 30, a 2-amino-6-ben...

2016-01-13T18:57:17Z

New page: '''Unreleased structure''' The entry 5hex is ON HOLD Authors: Campobasso, N., Zhao, B., Smallwood, A. Description: Crystal Structure of Human Hexokinase 2 with cmpd 30, a 2-amino-6-ben...

New page

'''Unreleased structure'''

The entry 5hex is ON HOLD

Authors: Campobasso, N., Zhao, B., Smallwood, A.

Description: Crystal Structure of Human Hexokinase 2 with cmpd 30, a 2-amino-6-benzenesulfonamide glucosamine
[[Category: Unreleased Structures]]
[[Category: Smallwood, A]]
[[Category: Zhao, B]]
[[Category: Campobasso, N]]