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3r92

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Discovery of a macrocyclic o-aminobenzamide Hsp90 inhibitor with heterocyclic tether that shows extended biomarker activity and in vivo efficacy in a mouse xenograft model.

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@@ Line 3: / Line 3: @@
 <StructureSection load='3r92' size='340' side='right'caption='[[3r92]], [[Resolution|resolution]] 1.58&Aring;' scene=''>
 == Structural highlights ==
-<table><tr><td colspan='2'>[[3r92]] 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=3R92 OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=3R92 FirstGlance]. <br>
+<table><tr><td colspan='2'>[[3r92]] 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=3R92 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3R92 FirstGlance]. <br>
-</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=06J:(3AR)-13,13,16-TRIMETHYL-15-OXO-1,2,3,3A,4,5,12,14,15,17,18,19-DODECAHYDRO-13H-10,6-(METHENO)PYRROLO[2,1 3,4][1,4,9]TRIAZACYCLOTETRADECINO[9,8-A]INDOLE-7-CARBOXAMIDE'>06J</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]] 1.5801&#8491;</td></tr>
-<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">HSP90A, HSP90AA1, HSPC1, HSPCA ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</td></tr>
+<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=06J:(3AR)-13,13,16-TRIMETHYL-15-OXO-1,2,3,3A,4,5,12,14,15,17,18,19-DODECAHYDRO-13H-10,6-(METHENO)PYRROLO[2,1 3,4][1,4,9]TRIAZACYCLOTETRADECINO[9,8-A]INDOLE-7-CARBOXAMIDE'>06J</scene></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=3r92 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3r92 OCA], [http://pdbe.org/3r92 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3r92 RCSB], [http://www.ebi.ac.uk/pdbsum/3r92 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=3r92 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=3r92 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3r92 OCA], [https://pdbe.org/3r92 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3r92 RCSB], [https://www.ebi.ac.uk/pdbsum/3r92 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3r92 ProSAT]</span></td></tr>
 </table>
 == Function ==
-[[http://www.uniprot.org/uniprot/HS90A_HUMAN HS90A_HUMAN]] Molecular chaperone that promotes the maturation, structural maintenance and proper regulation of specific target proteins involved for instance in cell cycle control and signal transduction. Undergoes a functional cycle that is linked to its ATPase activity. This cycle probably induces conformational changes in the client proteins, thereby causing their activation. Interacts dynamically with various co-chaperones that modulate its substrate recognition, ATPase cycle and chaperone function.<ref>PMID:15937123</ref> <ref>PMID:11274138</ref>
+[https://www.uniprot.org/uniprot/HS90A_HUMAN HS90A_HUMAN] Molecular chaperone that promotes the maturation, structural maintenance and proper regulation of specific target proteins involved for instance in cell cycle control and signal transduction. Undergoes a functional cycle that is linked to its ATPase activity. This cycle probably induces conformational changes in the client proteins, thereby causing their activation. Interacts dynamically with various co-chaperones that modulate its substrate recognition, ATPase cycle and chaperone function.<ref>PMID:15937123</ref> <ref>PMID:11274138</ref>
-<div style="background-color:#fffaf0;">
-== Publication Abstract from PubMed ==
-A novel series of macrocyclic ortho-aminobenzamide Hsp90 inhibitors is reported. In continuation of our research, heterocycle-containing tethers were explored with the intent to further improve potency and minimize hERG liabilities. This effort culminated in the discovery of compound 10, which efficiently suppressed proliferation of HCT116 and U87 cells. This compound showed prolonged Hsp90-inhibitory activity at least 24h post-administration consistent with elevated and prolonged exposure in the tumor. When studied in a xenograft model, the compound demonstrated significant suppression of tumor growth.
-Discovery of a macrocyclic o-aminobenzamide Hsp90 inhibitor with heterocyclic tether that shows extended biomarker activity and in vivo efficacy in a mouse xenograft model.,Zapf CW, Bloom JD, McBean JL, Dushin RG, Golas JM, Liu H, Lucas J, Boschelli F, Vogan E, Levin JI Bioorg Med Chem Lett. 2011 Jun 15;21(12):3627-31. Epub 2011 Apr 28. PMID:21605975<ref>PMID:21605975</ref>
-From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
-</div>
-<div class="pdbe-citations 3r92" style="background-color:#fffaf0;"></div>
 ==See Also==
@@ Line 26: / Line 17: @@
 __TOC__
 </StructureSection>
-[[Category: Human]]
+[[Category: Homo sapiens]]
 [[Category: Large Structures]]
-[[Category: Bloom, J D]]
+[[Category: Bloom JD]]
-[[Category: Boschelli, F]]
+[[Category: Boschelli F]]
-[[Category: Dushin, R G]]
+[[Category: Dushin RG]]
-[[Category: Golas, J M]]
+[[Category: Golas JM]]
-[[Category: Levin, J I]]
+[[Category: Levin JI]]
-[[Category: Liu, H]]
+[[Category: Liu H]]
-[[Category: Lucas, J]]
+[[Category: Lucas J]]
-[[Category: McBean, J L]]
+[[Category: McBean JL]]
-[[Category: Vogan, E M]]
+[[Category: Vogan EM]]
-[[Category: Zapf, C W]]
+[[Category: Zapf CW]]
-[[Category: Atp binding domain]]
-[[Category: Atp-binding]]
-[[Category: Chaperone]]
-[[Category: Chaperone-chaperone inhibitor complex]]
-[[Category: Nucleotide-binding]]
-[[Category: Phosphoprotein]]
-[[Category: Stress response]]

3r92

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Discovery of a macrocyclic o-aminobenzamide Hsp90 inhibitor with heterocyclic tether that shows extended biomarker activity and in vivo efficacy in a mouse xenograft model.

Structural highlights

Function

See Also

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