4i5c

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{{STRUCTURE_4i5c| PDB=4i5c | SCENE= }}
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==The Jak1 kinase domain in complex with inhibitor==
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===The Jak1 kinase domain in complex with inhibitor===
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<StructureSection load='4i5c' size='340' side='right' caption='[[4i5c]], [[Resolution|resolution]] 2.10&Aring;' scene=''>
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{{ABSTRACT_PUBMED_23642482}}
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== Structural highlights ==
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<table><tr><td colspan='2'>[[4i5c]] is a 2 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=4I5C OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4I5C 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=C5I:3-OXO-3-[(3R)-3-(PYRROLO[2,3-B][1,2,3]TRIAZOLO[4,5-D]PYRIDIN-1(6H)-YL)PIPERIDIN-1-YL]PROPANENITRILE'>C5I</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene></td></tr>
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<tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=PTR:O-PHOSPHOTYROSINE'>PTR</scene></td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">JAK1, JAK1A, JAK1B ([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='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Non-specific_protein-tyrosine_kinase Non-specific protein-tyrosine kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.10.2 2.7.10.2] </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=4i5c FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4i5c OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4i5c RCSB], [http://www.ebi.ac.uk/pdbsum/4i5c PDBsum]</span></td></tr>
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</table>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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The identification of a novel fused triazolo-pyrrolopyridine scaffold, optimized derivatives of which display nanomolar inhibition of Janus kinase 1, is described. Prototypical example 3 demonstrated lower cell potency shift, better permeability in cells and higher oral exposure in rat than the corresponding, previously reported, imidazo-pyrrolopyridine analogue 2. Examples 6, 7 and 18 were subsequently identified from an optimization campaign and demonstrated modest selectivity over JAK2, moderate to good oral bioavailability in rat with overall pharmacokinetic profiles comparable to that reported for an approved pan-JAK inhibitor (tofacitinib).
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==Function==
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Novel triazolo-pyrrolopyridines as inhibitors of Janus kinase 1.,Hurley CA, Blair WS, Bull RJ, Chang C, Crackett PH, Deshmukh G, Dyke HJ, Fong R, Ghilardi N, Gibbons P, Hewitt PR, Johnson A, Johnson T, Kenny JR, Kohli PB, Kulagowski JJ, Liimatta M, Lupardus PJ, Maxey RJ, Mendonca R, Narukulla R, Pulk R, Ubhayakar S, van Abbema A, Ward SI, Waszkowycz B, Zak M Bioorg Med Chem Lett. 2013 Jun 15;23(12):3592-8. doi: 10.1016/j.bmcl.2013.04.018., Epub 2013 Apr 17. PMID:23642482<ref>PMID:23642482</ref>
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[[http://www.uniprot.org/uniprot/JAK1_HUMAN JAK1_HUMAN]] Tyrosine kinase of the non-receptor type, involved in the IFN-alpha/beta/gamma signal pathway. Kinase partner for the interleukin (IL)-2 receptor.
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==About this Structure==
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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[[4i5c]] is a 2 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=4I5C OCA].
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</div>
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==Reference==
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==See Also==
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<ref group="xtra">PMID:023642482</ref><references group="xtra"/><references/>
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*[[Janus kinase|Janus kinase]]
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== References ==
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<references/>
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__TOC__
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</StructureSection>
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
[[Category: Non-specific protein-tyrosine kinase]]
[[Category: Non-specific protein-tyrosine kinase]]
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[[Category: Fong, R.]]
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[[Category: Fong, R]]
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[[Category: Lupardus, P J.]]
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[[Category: Lupardus, P J]]
[[Category: Kinase]]
[[Category: Kinase]]
[[Category: Transferase]]
[[Category: Transferase]]

Revision as of 12:55, 21 December 2014

The Jak1 kinase domain in complex with inhibitor

4i5c, resolution 2.10Å

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