3c9w

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[[Image:3c9w.png|left|200px]]
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==Crystal Structure of ERK-2 with hypothemycin covalently bound==
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<StructureSection load='3c9w' size='340' side='right' caption='[[3c9w]], [[Resolution|resolution]] 2.50&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[3c9w]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Rattus_norvegicus Rattus norvegicus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3C9W OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3C9W FirstGlance]. <br>
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</td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=HMY:(1AR,8S,13S,14S,15AR)-5,13,14-TRIHYDROXY-3-METHOXY-8-METHYL-8,9,13,14,15,15A-HEXAHYDRO-6H-OXIRENO[K][2]BENZOXACYCLOTETRADECINE-6,12(1AH)-DIONE'>HMY</scene><br>
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<tr><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[1erk|1erk]], [[2e14|2e14]]</td></tr>
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<tr><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">Erk2 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=10116 Rattus norvegicus])</td></tr>
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<tr><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Mitogen-activated_protein_kinase Mitogen-activated protein kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.11.24 2.7.11.24] </span></td></tr>
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<tr><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3c9w FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3c9w OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3c9w RCSB], [http://www.ebi.ac.uk/pdbsum/3c9w PDBsum]</span></td></tr>
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<table>
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== Evolutionary Conservation ==
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[[Image:Consurf_key_small.gif|200px|right]]
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Check<jmol>
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<jmolCheckbox>
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<scriptWhenChecked>select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/c9/3c9w_consurf.spt"</scriptWhenChecked>
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<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
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<text>to colour the structure by Evolutionary Conservation</text>
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</jmolCheckbox>
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</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/chain_selection.php?pdb_ID=2ata ConSurf].
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<div style="clear:both"></div>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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Resorcylic acid lactones containing a cis-enone-such as hypothemycin-are susceptible to Michael addition reactions and are potent and specific inhibitors of about 45 of the known Ser/Thr/Tyr protein kinases. These inhibitors bind reversibly, and then form a covalent adduct with a completely conserved cysteine in the ATP binding site of their target kinases. As a paradigm for the structures of the cis-enone resorcylic acid lactone complexes with this subset of kinases, we have modeled the structure of ERK2-hypothemycin reversible and covalent complexes using docking and extended molecular dynamics simulations. Subsequently, we determined the 2.5A resolution crystal structure of the complex that was in excellent accord with the modeled structure. The results were used to discuss structure-activity relationships, and provide a structural template for the development of irreversible inhibitors that complement the ATP binding site of kinases.
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{{STRUCTURE_3c9w| PDB=3c9w | SCENE= }}
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Molecular modeling and crystal structure of ERK2-hypothemycin complexes.,Rastelli G, Rosenfeld R, Reid R, Santi DV J Struct Biol. 2008 Oct;164(1):18-23. Epub 2008 May 17. PMID:18571434<ref>PMID:18571434</ref>
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===Crystal Structure of ERK-2 with hypothemycin covalently bound===
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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_18571434}}
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==About this Structure==
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[[3c9w]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Rattus_norvegicus Rattus norvegicus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3C9W OCA].
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==See Also==
==See Also==
*[[Mitogen-activated protein kinase|Mitogen-activated protein kinase]]
*[[Mitogen-activated protein kinase|Mitogen-activated protein kinase]]
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== References ==
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==Reference==
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<references/>
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<ref group="xtra">PMID:018571434</ref><references group="xtra"/>
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__TOC__
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</StructureSection>
[[Category: Mitogen-activated protein kinase]]
[[Category: Mitogen-activated protein kinase]]
[[Category: Rattus norvegicus]]
[[Category: Rattus norvegicus]]

Revision as of 10:22, 29 September 2014

Crystal Structure of ERK-2 with hypothemycin covalently bound

3c9w, resolution 2.50Å

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