3rlr

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[[Image:3rlr.png|left|200px]]
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==Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile==
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<StructureSection load='3rlr' size='340' side='right' caption='[[3rlr]], [[Resolution|resolution]] 1.70&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[3rlr]] 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=3RLR OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3RLR 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=3RR:4-(2,4-DICHLORO-5-METHOXYPHENYL)-2,6-DIMETHYL-7H-PYRROLO[2,3-D]PYRIMIDINE-5-CARBONITRILE'>3RR</scene>, <scene name='pdbligand=PO4:PHOSPHATE+ION'>PO4</scene></td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3rlp|3rlp]], [[3rlq|3rlq]]</td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">HSP90AA1, HSP90A, 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='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=3rlr FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3rlr OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3rlr RCSB], [http://www.ebi.ac.uk/pdbsum/3rlr PDBsum]</span></td></tr>
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</table>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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A series of novel and potent small molecule Hsp90 inhibitors was optimized using X-ray crystal structures. These compounds bind in a deep pocket of the Hsp90 enzyme that is partially comprised by residues Asn51 and Ser52. Displacement of several water molecules observed crystallographically in this pocket using rule-based strategies led to significant improvements in inhibitor potency. An optimized inhibitor (compound 17) exhibited potent Hsp90 inhibition in ITC, biochemical, and cell-based assays (K(d)=1.3nM, K(i)=15nM, and cellular IC(50)=0.5muM).
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{{STRUCTURE_3rlr| PDB=3rlr | SCENE= }}
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Design strategies to target crystallographic waters applied to the Hsp90 molecular chaperone.,Kung PP, Sinnema PJ, Richardson P, Hickey MJ, Gajiwala KS, Wang F, Huang B, McClellan G, Wang J, Maegley K, Bergqvist S, Mehta PP, Kania R Bioorg Med Chem Lett. 2011 Jun 15;21(12):3557-62. Epub 2011 May 5. PMID:21612924<ref>PMID:21612924</ref>
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===Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile===
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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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{{ABSTRACT_PUBMED_21612924}}
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==About this Structure==
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[[3rlr]] 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=3RLR OCA].
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==See Also==
==See Also==
*[[Heat Shock Proteins|Heat Shock Proteins]]
*[[Heat Shock Proteins|Heat Shock Proteins]]
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== References ==
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==Reference==
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<references/>
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<ref group="xtra">PMID:021612924</ref><references group="xtra"/>
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__TOC__
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</StructureSection>
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
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[[Category: Bergqvist, S.]]
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[[Category: Bergqvist, S]]
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[[Category: Gajiwala, K S.]]
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[[Category: Gajiwala, K S]]
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[[Category: Hickey, M J.]]
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[[Category: Hickey, M J]]
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[[Category: Huang, B.]]
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[[Category: Huang, B]]
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[[Category: Kania, R.]]
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[[Category: Kania, R]]
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[[Category: Kung, P-P.]]
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[[Category: Kung, P-P]]
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[[Category: Maegley, K.]]
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[[Category: Maegley, K]]
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[[Category: McClellan, G.]]
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[[Category: McClellan, G]]
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[[Category: Mehta, P P.]]
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[[Category: Mehta, P P]]
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[[Category: Richardson, P.]]
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[[Category: Richardson, P]]
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[[Category: Sinnema, P-J.]]
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[[Category: Sinnema, P-J]]
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[[Category: Wang, F.]]
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[[Category: Wang, F]]
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[[Category: Wang, J.]]
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[[Category: Wang, J]]
[[Category: Chaperone]]
[[Category: Chaperone]]

Revision as of 11:28, 9 December 2014

Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

3rlr, resolution 1.70Å

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