2hb1: Difference between revisions

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[[Image:2hb1.gif|left|200px]]<br /><applet load="2hb1" size="350" color="white" frame="true" align="right" spinBox="true"
caption="2hb1, resolution 2.0&Aring;" />
'''Crystal Structure of PTP1B with Monocyclic Thiophene Inhibitor'''<br />


==Overview==
==Crystal Structure of PTP1B with Monocyclic Thiophene Inhibitor==
A series of monocyclic thiophenes was designed and synthesized as PTP1B, inhibitors. Guided by X-ray co-crystal structural information and, computational modeling, rational design led to key interactions with Asp48, and improved inhibitory potency against PTP1B.
<StructureSection load='2hb1' size='340' side='right'caption='[[2hb1]], [[Resolution|resolution]] 2.00&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[2hb1]] 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=2HB1 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2HB1 FirstGlance]. <br>
</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&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=512:4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC+ACID'>512</scene></td></tr>
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=2hb1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2hb1 OCA], [https://pdbe.org/2hb1 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2hb1 RCSB], [https://www.ebi.ac.uk/pdbsum/2hb1 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2hb1 ProSAT]</span></td></tr>
</table>
== Function ==
[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>
== Evolutionary Conservation ==
[[Image:Consurf_key_small.gif|200px|right]]
Check<jmol>
  <jmolCheckbox>
    <scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/hb/2hb1_consurf.spt"</scriptWhenChecked>
    <scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
    <text>to colour the structure by Evolutionary Conservation</text>
  </jmolCheckbox>
</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=2hb1 ConSurf].
<div style="clear:both"></div>


==Disease==
==See Also==
Known diseases associated with this structure: Abdominal body fat distribution, modifier of OMIM:[[http://www.ncbi.nlm.nih.gov/entrez/dispomim.cgi?id=176885 176885]], Insulin resistance, susceptibility to OMIM:[[http://www.ncbi.nlm.nih.gov/entrez/dispomim.cgi?id=176885 176885]]
*[[Tyrosine phosphatase 3D structures|Tyrosine phosphatase 3D structures]]
 
== References ==
==About this Structure==
<references/>
2HB1 is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens] with <scene name='pdbligand=512:'>512</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2HB1 OCA].
__TOC__
 
</StructureSection>
==Reference==
Monocyclic thiophenes as protein tyrosine phosphatase 1B inhibitors: capturing interactions with Asp48., Wan ZK, Lee J, Xu W, Erbe DV, Joseph-McCarthy D, Follows BC, Zhang YL, Bioorg Med Chem Lett. 2006 Sep 15;16(18):4941-5. Epub 2006 Jun 27. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=16806920 16806920]
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
[[Category: Single protein]]
[[Category: Large Structures]]
[[Category: Lee, J.]]
[[Category: Lee J]]
[[Category: Wan, Z.K.]]
[[Category: Wan Z-K]]
[[Category: Xu, W.]]
[[Category: Xu W]]
[[Category: 512]]
[[Category: protein-inhibitor complex]]
 
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Fri Feb 15 17:31:01 2008''

Latest revision as of 09:31, 14 February 2024

Crystal Structure of PTP1B with Monocyclic Thiophene Inhibitor

2hb1, resolution 2.00Å

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