4idv

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==Crystal Structure of NIK with compound 4-{3-[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]-1H-indol-5-yl}-2-methylbut-3-yn-2-ol (13V)==
==Crystal Structure of NIK with compound 4-{3-[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]-1H-indol-5-yl}-2-methylbut-3-yn-2-ol (13V)==
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<StructureSection load='4idv' size='340' side='right' caption='[[4idv]], [[Resolution|resolution]] 2.90&Aring;' scene=''>
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<StructureSection load='4idv' size='340' side='right'caption='[[4idv]], [[Resolution|resolution]] 2.90&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[4idv]] is a 4 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=4IDV OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4IDV FirstGlance]. <br>
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<table><tr><td colspan='2'>[[4idv]] is a 4 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=4IDV OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4IDV FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=13V:4-{3-[2-AMINO-5-(2-METHOXYETHOXY)PYRIMIDIN-4-YL]-1H-INDOL-5-YL}-2-METHYLBUT-3-YN-2-OL'>13V</scene></td></tr>
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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]] 2.9&#8491;</td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4idt|4idt]]</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=13V:4-{3-[2-AMINO-5-(2-METHOXYETHOXY)PYRIMIDIN-4-YL]-1H-INDOL-5-YL}-2-METHYLBUT-3-YN-2-OL'>13V</scene></td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">MAP3K14, NIK ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])</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=4idv FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4idv OCA], [https://pdbe.org/4idv PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4idv RCSB], [https://www.ebi.ac.uk/pdbsum/4idv PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4idv ProSAT]</span></td></tr>
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<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Mitogen-activated_protein_kinase_kinase_kinase Mitogen-activated protein kinase kinase kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.11.25 2.7.11.25] </span></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4idv FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4idv OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4idv RCSB], [http://www.ebi.ac.uk/pdbsum/4idv PDBsum]</span></td></tr>
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</table>
</table>
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<div style="background-color:#fffaf0;">
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== Function ==
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== Publication Abstract from PubMed ==
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[https://www.uniprot.org/uniprot/M3K14_HUMAN M3K14_HUMAN] Lymphotoxin beta-activated kinase which seems to be exclusively involved in the activation of NF-kappa-B and its transcriptional activity. Promotes proteolytic processing of NFKB2/P100, which leads to activation of NF-kappa-B via the non-canonical pathway. Could act in a receptor-selective manner.<ref>PMID:15084608</ref>
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The discovery, structure-based design, synthesis, and optimization of NIK inhibitors are described. Our work began with an HTS hit, imidazopyridinyl pyrimidinamine 1. We utilized homology modeling and conformational analysis to optimize the indole scaffold leading to the discovery of novel and potent conformationally constrained inhibitors such as compounds 25 and 28. Compounds 25 and 31 were co-crystallized with NIK kinase domain to provide structural insights.
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Inhibiting NF-kappaB-inducing kinase (NIK): discovery, structure-based design, synthesis, structure-activity relationship, and co-crystal structures.,Li K, McGee LR, Fisher B, Sudom A, Liu J, Rubenstein SM, Anwer MK, Cushing TD, Shin Y, Ayres M, Lee F, Eksterowicz J, Faulder P, Waszkowycz B, Plotnikova O, Farrelly E, Xiao SH, Chen G, Wang Z Bioorg Med Chem Lett. 2013 Mar 1;23(5):1238-44. doi: 10.1016/j.bmcl.2013.01.012. , Epub 2013 Jan 11. PMID:23374866<ref>PMID:23374866</ref>
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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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==See Also==
==See Also==
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</StructureSection>
</StructureSection>
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
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[[Category: Mitogen-activated protein kinase kinase kinase]]
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[[Category: Large Structures]]
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[[Category: Liu, J]]
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[[Category: Liu J]]
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[[Category: Sudom, A]]
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[[Category: Sudom A]]
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[[Category: Wang, Z]]
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[[Category: Wang Z]]
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[[Category: 2-aminopyrimidine]]
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[[Category: Nik]]
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[[Category: P100 processing]]
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[[Category: Transferase-transferase inhibitor complex]]
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Current revision

Crystal Structure of NIK with compound 4-{3-[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]-1H-indol-5-yl}-2-methylbut-3-yn-2-ol (13V)

PDB ID 4idv

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