4u44

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'''Unreleased structure'''
 
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The entry 4u44 is ON HOLD
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==MAP4K4 in complex with inhibitor (compound 16)==
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<StructureSection load='4u44' size='340' side='right'caption='[[4u44]], [[Resolution|resolution]] 2.43&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[4u44]] 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=4U44 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4U44 FirstGlance]. <br>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.43&#8491;</td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><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></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=4u44 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4u44 OCA], [https://pdbe.org/4u44 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4u44 RCSB], [https://www.ebi.ac.uk/pdbsum/4u44 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4u44 ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/M4K4_HUMAN M4K4_HUMAN] Serine/threonine kinase that may play a role in the response to environmental stress and cytokines such as TNF-alpha. Appears to act upstream of the JUN N-terminal pathway. Phosphorylates SMAD1 on Thr-322.<ref>PMID:9890973</ref> <ref>PMID:21690388</ref>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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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.
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Authors: Harris, S.F., Wu, P., Coons, M.
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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>
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Description: MAP4K4 in complex with inhibitor (compound 16)
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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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<div class="pdbe-citations 4u44" style="background-color:#fffaf0;"></div>
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== References ==
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<references/>
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__TOC__
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</StructureSection>
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[[Category: Homo sapiens]]
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[[Category: Large Structures]]
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[[Category: Coons M]]
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[[Category: Harris SF]]
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[[Category: Wu P]]

Current revision

MAP4K4 in complex with inhibitor (compound 16)

PDB ID 4u44

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OCA

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