2bt0: Difference between revisions

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-[[Image:2bt0.png|left|200px]]
-{{STRUCTURE_2bt0|  PDB=2bt0  |  SCENE=  }}
+==Novel, potent small molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design==
+<StructureSection load='2bt0' size='340' side='right'caption='[[2bt0]], [[Resolution|resolution]] 1.90&Aring;' scene=''>
+== Structural highlights ==
+<table><tr><td colspan='2'>[[2bt0]] 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=2BT0 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2BT0 FirstGlance]. <br>
+</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.9&#8491;</td></tr>
+<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CT5:4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL'>CT5</scene></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=2bt0 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2bt0 OCA], [https://pdbe.org/2bt0 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2bt0 RCSB], [https://www.ebi.ac.uk/pdbsum/2bt0 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2bt0 ProSAT]</span></td></tr>
+</table>
+== Function ==
+[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>
+== Evolutionary Conservation ==
+[[Image:Consurf_key_small.gif|200px|right]]
+Check<jmol>
+  <jmolCheckbox>
+    <scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/bt/2bt0_consurf.spt"</scriptWhenChecked>
+    <scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
+    <text>to colour the structure by Evolutionary Conservation</text>
+  </jmolCheckbox>
+</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/main_output.php?pdb_ID=2bt0 ConSurf].
+<div style="clear:both"></div>
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
+The crystal structure of a previously reported screening hit 1 (CCT018159) bound to the N terminal domain of molecular chaperone Hsp90 has been used to design 5-amide analogues. These exhibit enhanced potency against the target in binding and functional assays with accompanying appropriate cellular pharmacodynamic changes. Compound 11 (VER-49009) compares favorably with the clinically evaluated 17-AAG.
-===NOVEL, POTENT SMALL MOLECULE INHIBITORS OF THE MOLECULAR CHAPERONE HSP90 DISCOVERED THROUGH STRUCTURE-BASED DESIGN===
+Novel, potent small-molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design.,Dymock BW, Barril X, Brough PA, Cansfield JE, Massey A, McDonald E, Hubbard RE, Surgenor A, Roughley SD, Webb P, Workman P, Wright L, Drysdale MJ J Med Chem. 2005 Jun 30;48(13):4212-5. PMID:15974572<ref>PMID:15974572</ref>
-{{ABSTRACT_PUBMED_15974572}}
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
+</div>
-==About this Structure==
+<div class="pdbe-citations 2bt0" style="background-color:#fffaf0;"></div>
-[[2bt0]] 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=2BT0 OCA].
 ==See Also==
-*[[Heat Shock Proteins|Heat Shock Proteins]]
+*[[Heat Shock Protein structures|Heat Shock Protein structures]]
+== References ==
-==Reference==
+<references/>
-<ref group="xtra">PMID:015974572</ref><references group="xtra"/>
+__TOC__
+</StructureSection>
 [[Category: Homo sapiens]]
-[[Category: Barril, X.]]
+[[Category: Large Structures]]
-[[Category: Brough, P A.]]
+[[Category: Barril X]]
-[[Category: Cansfield, J E.]]
+[[Category: Brough PA]]
-[[Category: Drysdale, M J.]]
+[[Category: Cansfield JE]]
-[[Category: Dymock, B W.]]
+[[Category: Drysdale MJ]]
-[[Category: Hubbard, R E.]]
+[[Category: Dymock BW]]
-[[Category: Massey, A.]]
+[[Category: Hubbard RE]]
-[[Category: Mcdonald, E.]]
+[[Category: Massey A]]
-[[Category: Roughley, S D.]]
+[[Category: McDonald E]]
-[[Category: Surgenor, A.]]
+[[Category: Roughley SD]]
-[[Category: Webb, P.]]
+[[Category: Surgenor A]]
-[[Category: Workman, P.]]
+[[Category: Webb P]]
-[[Category: Wright, L.]]
+[[Category: Workman P]]
-[[Category: Atp-binding]]
+[[Category: Wright L]]
-[[Category: Chaperone]]
-[[Category: Heat shock]]
-[[Category: Phosphorylation]]