1eb2

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[[Image:1eb2.gif|left|200px]]<br />
 
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<applet load="1eb2" size="450" color="white" frame="true" align="right" spinBox="true"
 
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caption="1eb2, resolution 2.0&Aring;" />
 
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'''TRYPSIN INHIBITOR COMPLEX (BPO)'''<br />
 
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==Overview==
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==Trypsin inhibitor complex (BPO)==
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In silico screening of combinatorial libraries prior to synthesis promises, to be a valuable aid to lead discovery. PRO_SELECT, a tool for the virtual, screening of libraries for fit to a protein active site, has been used to, find novel leads against the serine protease factor Xa. A small seed, template was built upon using three iterations of library design, virtual, screening, synthesis, and biological testing. Highly potent molecules with, selectivity for factor Xa over other serine proteases were rapidly, obtained.
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<StructureSection load='1eb2' size='340' side='right'caption='[[1eb2]], [[Resolution|resolution]] 2.00&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[1eb2]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Bos_taurus Bos taurus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1EB2 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1EB2 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&#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=BPO:3-[(Z)-AMINO(IMINO)METHYL]-N-[2-(4-BENZOYL-1-PIPERIDINYL)-2-OXO-1-PHENYLETHYL]BENZAMIDE'>BPO</scene>, <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</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=1eb2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1eb2 OCA], [https://pdbe.org/1eb2 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=1eb2 RCSB], [https://www.ebi.ac.uk/pdbsum/1eb2 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1eb2 ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/TRY1_BOVIN TRY1_BOVIN]
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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/eb/1eb2_consurf.spt"</scriptWhenChecked>
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<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview03.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=1eb2 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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In silico screening of combinatorial libraries prior to synthesis promises to be a valuable aid to lead discovery. PRO_SELECT, a tool for the virtual screening of libraries for fit to a protein active site, has been used to find novel leads against the serine protease factor Xa. A small seed template was built upon using three iterations of library design, virtual screening, synthesis, and biological testing. Highly potent molecules with selectivity for factor Xa over other serine proteases were rapidly obtained.
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==About this Structure==
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PRO_SELECT: combining structure-based drug design and array-based chemistry for rapid lead discovery. 2. The development of a series of highly potent and selective factor Xa inhibitors.,Liebeschuetz JW, Jones SD, Morgan PJ, Murray CW, Rimmer AD, Roscoe JM, Waszkowycz B, Welsh PM, Wylie WA, Young SC, Martin H, Mahler J, Brady L, Wilkinson K J Med Chem. 2002 Mar 14;45(6):1221-32. PMID:11881991<ref>PMID:11881991</ref>
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1EB2 is a [[http://en.wikipedia.org/wiki/Single_protein Single protein]] structure of sequence from [[http://en.wikipedia.org/wiki/Bos_taurus Bos taurus]] with SO4, CA and BPO as [[http://en.wikipedia.org/wiki/ligands ligands]]. Active as [[http://en.wikipedia.org/wiki/Trypsin Trypsin]], with EC number [[http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.21.4 3.4.21.4]]. Structure known Active Site: CA. Full crystallographic information is available from [[http://ispc.weizmann.ac.il/oca-bin/ocashort?id=1EB2 OCA]].
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==Reference==
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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PRO_SELECT: combining structure-based drug design and array-based chemistry for rapid lead discovery. 2. The development of a series of highly potent and selective factor Xa inhibitors., Liebeschuetz JW, Jones SD, Morgan PJ, Murray CW, Rimmer AD, Roscoe JM, Waszkowycz B, Welsh PM, Wylie WA, Young SC, Martin H, Mahler J, Brady L, Wilkinson K, J Med Chem. 2002 Mar 14;45(6):1221-32. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=11881991 11881991]
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</div>
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[[Category: Bos taurus]]
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<div class="pdbe-citations 1eb2" style="background-color:#fffaf0;"></div>
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[[Category: Single protein]]
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[[Category: Trypsin]]
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[[Category: Brady, R.L.]]
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[[Category: Liebeschuetz, J.W.]]
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[[Category: Wilkinson, K.W.]]
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[[Category: Young, S.C.]]
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[[Category: BPO]]
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[[Category: CA]]
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[[Category: SO4]]
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[[Category: hydrolase]]
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[[Category: inhibitor]]
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[[Category: serine protease]]
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''Page seeded by [http://ispc.weizmann.ac.il/oca OCA ] on Tue Oct 30 11:18:49 2007''
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==See Also==
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*[[Trypsin 3D structures|Trypsin 3D structures]]
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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: Bos taurus]]
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[[Category: Large Structures]]
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[[Category: Brady RL]]
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[[Category: Liebeschuetz JW]]
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[[Category: Wilkinson KW]]
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[[Category: Young SC]]

Current revision

Trypsin inhibitor complex (BPO)

PDB ID 1eb2

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