4k9y: Difference between revisions
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New page: '''Unreleased structure''' The entry 4k9y is ON HOLD Authors: Musil, D., Graedler, U., Lehmann, M., Heinrich, T., Dresing, V. Description: FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COM... |
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==FOCAL ADHESION KINASE Catalytic domain in complex with 1-[4-(6-Amino-purin-9-yl)-phenyl]-3-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-urea== | |||
<StructureSection load='4k9y' size='340' side='right'caption='[[4k9y]], [[Resolution|resolution]] 2.00Å' scene=''> | |||
== Structural highlights == | |||
<table><tr><td colspan='2'>[[4k9y]] 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=4K9Y OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4K9Y 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]] 2Å</td></tr> | |||
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=K9Y:1-[4-(6-AMINO-9H-PURIN-9-YL)PHENYL]-3-[3-TERT-BUTYL-1-(4-METHYLPHENYL)-1H-PYRAZOL-5-YL]UREA'>K9Y</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=4k9y FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4k9y OCA], [https://pdbe.org/4k9y PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4k9y RCSB], [https://www.ebi.ac.uk/pdbsum/4k9y PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4k9y ProSAT]</span></td></tr> | |||
</table> | |||
<div style="background-color:#fffaf0;"> | |||
== Publication Abstract from PubMed == | |||
Chemically diverse fragment hits of focal adhesion kinase (FAK) were discovered by surface plasmon resonance (SPR) screening of our in-house fragment library. Site specific binding of the primary hits was confirmed in a competition setup using a high-affinity ATP-site inhibitor of FAK. Protein crystallography revealed the binding mode of 41 out of 48 selected fragment hits within the ATP-site. Structural comparison of the fragment binding modes with a DFG-out inhibitor of FAK initiated first synthetic follow-up optimization leading to improved binding affinity. | |||
Fragment-based discovery of focal adhesion kinase inhibitors.,Gradler U, Bomke J, Musil D, Dresing V, Lehmann M, Holzemann G, Greiner H, Esdar C, Krier M, Heinrich T Bioorg Med Chem Lett. 2013 Oct 1;23(19):5401-9. doi: 10.1016/j.bmcl.2013.07.050. , Epub 2013 Jul 31. PMID:23973211<ref>PMID:23973211</ref> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
</div> | |||
<div class="pdbe-citations 4k9y" style="background-color:#fffaf0;"></div> | |||
==See Also== | |||
*[[Focal adhesion kinase 3D structures|Focal adhesion kinase 3D structures]] | |||
== References == | |||
<references/> | |||
__TOC__ | |||
</StructureSection> | |||
[[Category: Homo sapiens]] | |||
[[Category: Large Structures]] | |||
[[Category: Dresing V]] | |||
[[Category: Graedler U]] | |||
[[Category: Heinrich T]] | |||
[[Category: Lehmann M]] | |||
[[Category: Musil D]] | |||
Latest revision as of 03:08, 21 November 2024
FOCAL ADHESION KINASE Catalytic domain in complex with 1-[4-(6-Amino-purin-9-yl)-phenyl]-3-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-urea
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