1q1m

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[[Image:1q1m.jpg|left|200px]]
 
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{{Structure
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==A Highly Efficient Approach to a Selective and Cell Active PTP1B inhibitors==
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|PDB= 1q1m |SIZE=350|CAPTION= <scene name='initialview01'>1q1m</scene>, resolution 2.60&Aring;
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<StructureSection load='1q1m' size='340' side='right'caption='[[1q1m]], [[Resolution|resolution]] 2.60&Aring;' scene=''>
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|SITE=
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== Structural highlights ==
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|LIGAND= <scene name='pdbligand=234:5-{2-FLUORO-5-[3-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-PROPENYL]-PHENYL}-ISOXAZOLE-3-CARBOXYLIC+ACID'>234</scene>
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<table><tr><td colspan='2'>[[1q1m]] 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=1Q1M OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1Q1M FirstGlance]. <br>
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|ACTIVITY= <span class='plainlinks'>[http://en.wikipedia.org/wiki/Protein-tyrosine-phosphatase Protein-tyrosine-phosphatase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.3.48 3.1.3.48] </span>
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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]] 2.6&#8491;</td></tr>
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|GENE= PTPN1 OR PTP1B ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=234:5-{2-FLUORO-5-[3-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-PROPENYL]-PHENYL}-ISOXAZOLE-3-CARBOXYLIC+ACID'>234</scene></td></tr>
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|DOMAIN=
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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=1q1m FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1q1m OCA], [https://pdbe.org/1q1m PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=1q1m RCSB], [https://www.ebi.ac.uk/pdbsum/1q1m PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1q1m ProSAT]</span></td></tr>
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|RELATEDENTRY=[[1nl9|1NL9]], [[1nny|1NNY]], [[1no6|1NO6]], [[1nz7|1NZ7]], [[1ony|1ONY]], [[1pho|1PHO]]
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</table>
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1q1m FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1q1m OCA], [http://www.ebi.ac.uk/pdbsum/1q1m PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=1q1m RCSB]</span>
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== Function ==
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}}
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[https://www.uniprot.org/uniprot/PTN1_HUMAN PTN1_HUMAN] Tyrosine-protein phosphatase which acts as a regulator of endoplasmic reticulum unfolded protein response. Mediates dephosphorylation of EIF2AK3/PERK; inactivating the protein kinase activity of EIF2AK3/PERK. May play an important role in CKII- and p60c-src-induced signal transduction cascades. May regulate the EFNA5-EPHA3 signaling pathway which modulates cell reorganization and cell-cell repulsion.<ref>PMID:21135139</ref> <ref>PMID:22169477</ref>
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== Evolutionary Conservation ==
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[[Image:Consurf_key_small.gif|200px|right]]
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Check<jmol>
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<jmolCheckbox>
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<scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/q1/1q1m_consurf.spt"</scriptWhenChecked>
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<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
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<text>to colour the structure by Evolutionary Conservation</text>
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</jmolCheckbox>
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</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/main_output.php?pdb_ID=1q1m ConSurf].
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<div style="clear:both"></div>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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Using an NMR-based fragment screening and X-ray crystal structure-based assembly, starting with millimolar ligands for both the catalytic site and the second phosphotyrosine binding site, we have identified a small-molecule inhibitor of protein tyrosine phosphatase 1B with low micromolar inhibition constant, high selectivity (30-fold) over the highly homologous T-cell protein tyrosine phosphatase, and good cellular activity in COS-7 cells.
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'''A Highly Efficient Approach to a Selective and Cell Active PTP1B inhibitors'''
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Fragment screening and assembly: a highly efficient approach to a selective and cell active protein tyrosine phosphatase 1B inhibitor.,Liu G, Xin Z, Pei Z, Hajduk PJ, Abad-Zapatero C, Hutchins CW, Zhao H, Lubben TH, Ballaron SJ, Haasch DL, Kaszubska W, Rondinone CM, Trevillyan JM, Jirousek MR J Med Chem. 2003 Sep 25;46(20):4232-5. PMID:13678400<ref>PMID:13678400</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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<div class="pdbe-citations 1q1m" style="background-color:#fffaf0;"></div>
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==Overview==
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==See Also==
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Using an NMR-based fragment screening and X-ray crystal structure-based assembly, starting with millimolar ligands for both the catalytic site and the second phosphotyrosine binding site, we have identified a small-molecule inhibitor of protein tyrosine phosphatase 1B with low micromolar inhibition constant, high selectivity (30-fold) over the highly homologous T-cell protein tyrosine phosphatase, and good cellular activity in COS-7 cells.
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*[[Tyrosine phosphatase 3D structures|Tyrosine phosphatase 3D structures]]
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== References ==
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==About this Structure==
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<references/>
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1Q1M is a [[Single protein]] structure of 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=1Q1M OCA].
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__TOC__
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</StructureSection>
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==Reference==
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Fragment screening and assembly: a highly efficient approach to a selective and cell active protein tyrosine phosphatase 1B inhibitor., Liu G, Xin Z, Pei Z, Hajduk PJ, Abad-Zapatero C, Hutchins CW, Zhao H, Lubben TH, Ballaron SJ, Haasch DL, Kaszubska W, Rondinone CM, Trevillyan JM, Jirousek MR, J Med Chem. 2003 Sep 25;46(20):4232-5. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/13678400 13678400]
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[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
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[[Category: Protein-tyrosine-phosphatase]]
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[[Category: Large Structures]]
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[[Category: Single protein]]
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[[Category: Abad-Zapatero C]]
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[[Category: Abad-Zapatero, C.]]
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[[Category: Ballaron SJ]]
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[[Category: Ballaron, S J.]]
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[[Category: Haasch DL]]
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[[Category: Haasch, D L.]]
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[[Category: Hajduk PJ]]
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[[Category: Hajduk, P J.]]
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[[Category: Hutchins CW]]
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[[Category: Hutchins, C W.]]
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[[Category: Jirousek MR]]
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[[Category: Jirousek, M R.]]
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[[Category: Kaszubska W]]
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[[Category: Kaszubska, W.]]
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[[Category: Liu G]]
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[[Category: Liu, G.]]
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[[Category: Lubben TH]]
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[[Category: Lubben, T H.]]
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[[Category: Pei Z]]
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[[Category: Pei, Z.]]
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[[Category: Rondinone CM]]
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[[Category: Rondinone, C M.]]
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[[Category: Trevillyan JM]]
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[[Category: Trevillyan, J M.]]
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[[Category: Xin Z]]
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[[Category: Xin, Z.]]
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[[Category: Zhao H]]
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[[Category: Zhao, H.]]
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[[Category: inhibitors with isoxazole-salicylate pharmacophore]]
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[[Category: protein tyrosine phosphatase 1b]]
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[[Category: ptp1b]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Mar 30 23:07:37 2008''
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Current revision

A Highly Efficient Approach to a Selective and Cell Active PTP1B inhibitors

PDB ID 1q1m

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