5hg1

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==Crystal Structure of Human Hexokinase 2 with cmpd 1, a C-2-substituted glucosamine==
==Crystal Structure of Human Hexokinase 2 with cmpd 1, a C-2-substituted glucosamine==
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<StructureSection load='5hg1' size='340' side='right' caption='[[5hg1]], [[Resolution|resolution]] 2.76&Aring;' scene=''>
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<StructureSection load='5hg1' size='340' side='right'caption='[[5hg1]], [[Resolution|resolution]] 2.76&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[5hg1]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5HG1 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5HG1 FirstGlance]. <br>
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<table><tr><td colspan='2'>[[5hg1]] 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=5HG1 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5HG1 FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=62C:2-DEOXY-2-{[(2E)-3-(3,4-DICHLOROPHENYL)PROP-2-ENOYL]AMINO}-ALPHA-D-GLUCOPYRANOSE'>62C</scene>, <scene name='pdbligand=BG6:BETA-D-GLUCOSE-6-PHOSPHATE'>BG6</scene>, <scene name='pdbligand=FLC:CITRATE+ANION'>FLC</scene></td></tr>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.76&#8491;</td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[5hex|5hex]], [[5hfu|5hfu]]</td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=62C:2-DEOXY-2-{[(2E)-3-(3,4-DICHLOROPHENYL)PROP-2-ENOYL]AMINO}-ALPHA-D-GLUCOPYRANOSE'>62C</scene>, <scene name='pdbligand=BG6:BETA-D-GLUCOSE-6-PHOSPHATE'>BG6</scene>, <scene name='pdbligand=FLC:CITRATE+ANION'>FLC</scene></td></tr>
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<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>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=5hg1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5hg1 OCA], [https://pdbe.org/5hg1 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5hg1 RCSB], [https://www.ebi.ac.uk/pdbsum/5hg1 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5hg1 ProSAT]</span></td></tr>
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<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=5hg1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5hg1 OCA], [http://pdbe.org/5hg1 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5hg1 RCSB], [http://www.ebi.ac.uk/pdbsum/5hg1 PDBsum]</span></td></tr>
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</table>
</table>
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<div style="background-color:#fffaf0;">
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== Function ==
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== Publication Abstract from PubMed ==
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[https://www.uniprot.org/uniprot/HXK2_HUMAN HXK2_HUMAN]
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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.
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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>
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==See Also==
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*[[Hexokinase 3D structures|Hexokinase 3D structures]]
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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<div class="pdbe-citations 5hg1" style="background-color:#fffaf0;"></div>
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Hexokinase]]
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[[Category: Homo sapiens]]
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[[Category: Campobasso, N]]
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[[Category: Large Structures]]
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[[Category: Smallwood, A]]
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[[Category: Campobasso N]]
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[[Category: Zhao, B]]
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[[Category: Smallwood A]]
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[[Category: Inhibitor complex]]
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[[Category: Zhao B]]
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[[Category: Metabolism]]
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[[Category: Transferase-transferase inhibitor complex]]
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Current revision

Crystal Structure of Human Hexokinase 2 with cmpd 1, a C-2-substituted glucosamine

PDB ID 5hg1

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