3qtf

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==Design and SAR of macrocyclic Hsp90 inhibitors with increased metabolic stability and potent cell-proliferation activity==
==Design and SAR of macrocyclic Hsp90 inhibitors with increased metabolic stability and potent cell-proliferation activity==
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<StructureSection load='3qtf' size='340' side='right' caption='[[3qtf]], [[Resolution|resolution]] 1.57&Aring;' scene=''>
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<StructureSection load='3qtf' size='340' side='right'caption='[[3qtf]], [[Resolution|resolution]] 1.57&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[3qtf]] is a 1 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=3QTF OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3QTF FirstGlance]. <br>
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<table><tr><td colspan='2'>[[3qtf]] 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=3QTF OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3QTF 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=05S:(6S)-6,15,15,18-TETRAMETHYL-17-OXO-2,3,4,5,6,7,14,15,16,17-DECAHYDRO-1H-8,12-(METHENO)[1,4,9]TRIAZACYCLOTETRADECINO[9,8-A]INDOLE-9-CARBOXAMIDE'>05S</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</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]] 1.5703&#8491;</td></tr>
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<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 Homo sapiens])</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=05S:(6S)-6,15,15,18-TETRAMETHYL-17-OXO-2,3,4,5,6,7,14,15,16,17-DECAHYDRO-1H-8,12-(METHENO)[1,4,9]TRIAZACYCLOTETRADECINO[9,8-A]INDOLE-9-CARBOXAMIDE'>05S</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene></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=3qtf FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qtf OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3qtf RCSB], [http://www.ebi.ac.uk/pdbsum/3qtf PDBsum]</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=3qtf FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qtf OCA], [https://pdbe.org/3qtf PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3qtf RCSB], [https://www.ebi.ac.uk/pdbsum/3qtf PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3qtf ProSAT]</span></td></tr>
</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/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>
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A novel series of macrocyclic ortho-aminobenzamide Hsp90 inhibitors is reported. A basic nitrogen within the tether linking the aniline nitrogen atom to a tetrahydroindolone moiety allowed access to compounds with good physical properties. Important structure-activity relationship information was obtained from this series which led to the discovery of a soluble and stable compound which is potent in an Hsp90 binding and cell-proliferation assay.
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Design and SAR of macrocyclic Hsp90 inhibitors with increased metabolic stability and potent cell-proliferation activity.,Zapf CW, Bloom JD, McBean JL, Dushin RG, Nittoli T, Ingalls C, Sutherland AG, Sonye JP, Eid CN, Golas J, Liu H, Boschelli F, Hu Y, Vogan E, Levin JI Bioorg Med Chem Lett. 2011 Apr 15;21(8):2278-82. Epub 2011 Feb 28. PMID:21420297<ref>PMID:21420297</ref>
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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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==See Also==
==See Also==
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*[[Heat Shock Proteins|Heat Shock Proteins]]
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*[[Heat Shock Protein structures|Heat Shock Protein structures]]
== References ==
== References ==
<references/>
<references/>
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</StructureSection>
</StructureSection>
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
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[[Category: Bloom, J D]]
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[[Category: Large Structures]]
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[[Category: Boschelli, F]]
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[[Category: Bloom JD]]
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[[Category: Dushin, R G]]
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[[Category: Boschelli F]]
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[[Category: Eid, C N]]
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[[Category: Dushin RG]]
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[[Category: Golas, J]]
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[[Category: Eid CN]]
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[[Category: Hu, Y]]
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[[Category: Golas J]]
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[[Category: Ingalls, C]]
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[[Category: Hu Y]]
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[[Category: Levin, J I]]
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[[Category: Ingalls C]]
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[[Category: Liu, H]]
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[[Category: Levin JI]]
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[[Category: McBean, J L]]
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[[Category: Liu H]]
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[[Category: Nittoli, T]]
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[[Category: McBean JL]]
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[[Category: Sonye, J P]]
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[[Category: Nittoli T]]
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[[Category: Sutherland, A G]]
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[[Category: Sonye JP]]
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[[Category: Vogan, E M]]
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[[Category: Sutherland AG]]
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[[Category: Zapf, C W]]
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[[Category: Vogan EM]]
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[[Category: Atp binding domain]]
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[[Category: Zapf CW]]
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[[Category: Atp-binding]]
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[[Category: Chaperone]]
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[[Category: Chaperone-chaperone inhibitor complex]]
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[[Category: Nucleotide-binding]]
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[[Category: Phosphoprotein]]
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[[Category: Stress response]]
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Current revision

Design and SAR of macrocyclic Hsp90 inhibitors with increased metabolic stability and potent cell-proliferation activity

PDB ID 3qtf

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