4u44
From Proteopedia
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| - | ''' | + | ==MAP4K4 in complex with inhibitor (compound 16)== |
| + | <StructureSection load='4u44' size='340' side='right' caption='[[4u44]], [[Resolution|resolution]] 2.43Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[4u44]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4U44 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4U44 FirstGlance]. <br> | ||
| + | </td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=3D9:6-PHENYL-N-(PYRIDIN-4-YL)PYRROLO[2,1-F][1,2,4]TRIAZIN-4-AMINE'>3D9</scene>, <scene name='pdbligand=MES:2-(N-MORPHOLINO)-ETHANESULFONIC+ACID'>MES</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene><br> | ||
| + | <tr><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4u3y|4u3y]], [[4u3z|4u3z]], [[4u40|4u40]], [[4u41|4u41]], [[4u42|4u42]], [[4u43|4u43]], [[4u45|4u45]]</td></tr> | ||
| + | <tr><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Non-specific_serine/threonine_protein_kinase Non-specific serine/threonine protein kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.11.1 2.7.11.1] </span></td></tr> | ||
| + | <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=4u44 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4u44 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4u44 RCSB], [http://www.ebi.ac.uk/pdbsum/4u44 PDBsum]</span></td></tr> | ||
| + | <table> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | MAP4K4 has been shown to regulate key cellular processes that are tied to disease pathogenesis. In an effort to generate small molecule MAP4K4 inhibitors, a fragment-based screen was carried out and a pyrrolotriazine fragment with excellent ligand efficiency was identified. Further modification of this fragment guided by X-ray crystal structures and molecular modeling led to the discovery of a series of promising compounds with good structural diversity and physicochemical properties. These compounds exhibited single digit nanomolar potency and compounds 35 and 44 achieved good in vivo exposure. | ||
| - | + | Fragment-based identification and optimization of a class of potent pyrrolo[2,1-f][1,2,4]triazine MAP4K4 inhibitors.,Wang L, Stanley M, Boggs JW, Crawford TD, Bravo BJ, Giannetti AM, Harris SF, Magnuson SR, Nonomiya J, Schmidt S, Wu P, Ye W, Gould SE, Murray LJ, Ndubaku CO, Chen H Bioorg Med Chem Lett. 2014 Aug 2. pii: S0960-894X(14)00795-1. doi:, 10.1016/j.bmcl.2014.07.071. PMID:25139565<ref>PMID:25139565</ref> | |
| - | + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |
| - | + | </div> | |
| - | + | == References == | |
| + | <references/> | ||
| + | __TOC__ | ||
| + | </StructureSection> | ||
| + | [[Category: Non-specific serine/threonine protein kinase]] | ||
| + | [[Category: Coons, M.]] | ||
| + | [[Category: Harris, S F.]] | ||
| + | [[Category: Wu, P.]] | ||
| + | [[Category: Kinase]] | ||
| + | [[Category: Transferase-transferase inhibitor complex]] | ||
Revision as of 05:55, 4 September 2014
MAP4K4 in complex with inhibitor (compound 16)
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