2fda

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(New page: 200px<br /> <applet load="2fda" size="450" color="white" frame="true" align="right" spinBox="true" caption="2fda, resolution 2.00&Aring;" /> '''Crystal Structure o...)
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[[Image:2fda.gif|left|200px]]<br />
 
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<applet load="2fda" size="450" color="white" frame="true" align="right" spinBox="true"
 
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caption="2fda, resolution 2.00&Aring;" />
 
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'''Crystal Structure of the Catalytic Domain of Human Coagulation Factor XIa in Complex with alpha-Ketothiazole Arginine Derived Ligand'''<br />
 
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==Overview==
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==Crystal Structure of the Catalytic Domain of Human Coagulation Factor XIa in Complex with alpha-Ketothiazole Arginine Derived Ligand==
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Using an alpha-ketothiazole arginine moiety as a key recognition element, a series of small peptidomimetic molecules was designed and synthesized, and their co-crystal structures with factor XIa were studied in an effort, to develop smaller, less peptidic inhibitors as antithrombotic agents.
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<StructureSection load='2fda' size='340' side='right'caption='[[2fda]], [[Resolution|resolution]] 2.00&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[2fda]] 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=2FDA OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2FDA 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=682:N~2~-(AMINOCARBONYL)-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[HYDROXY(1,3-THIAZOL-2-YL)METHYL]BUTYL}VALINAMIDE'>682</scene>, <scene name='pdbligand=BCT:BICARBONATE+ION'>BCT</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=2fda FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2fda OCA], [https://pdbe.org/2fda PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2fda RCSB], [https://www.ebi.ac.uk/pdbsum/2fda PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2fda ProSAT]</span></td></tr>
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</table>
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== Disease ==
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[https://www.uniprot.org/uniprot/FA11_HUMAN FA11_HUMAN] Defects in F11 are the cause of factor XI deficiency (FA11D) [MIM:[https://omim.org/entry/612416 612416]; also known as plasma thromboplastin antecedent deficiency or Rosenthal syndrome. It is a hemorrhagic disease characterized by reduced levels and activity of factor XI resulting in moderate bleeding symptoms, usually occurring after trauma or surgery. Patients usually do not present spontaneous bleeding but women can present with menorrhagia. Hemorrhages are usually moderate.<ref>PMID:2813350</ref> <ref>PMID:1547342</ref> <ref>PMID:7888672</ref> <ref>PMID:7669672</ref> <ref>PMID:9401068</ref> <ref>PMID:9787168</ref> <ref>PMID:10027710</ref> <ref>PMID:10606881</ref> <ref>PMID:11895778</ref> <ref>PMID:15026311</ref> <ref>PMID:15180874</ref> <ref>PMID:15953011</ref> <ref>PMID:16607084</ref> <ref>PMID:18005151</ref> <ref>PMID:21668437</ref> <ref>PMID:21457405</ref> <ref>PMID:22016685</ref> <ref>PMID:22322133</ref> <ref>PMID:21999818</ref> <ref>PMID:22159456</ref>
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== Function ==
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[https://www.uniprot.org/uniprot/FA11_HUMAN FA11_HUMAN] Factor XI triggers the middle phase of the intrinsic pathway of blood coagulation by activating factor IX.
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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/fd/2fda_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=2fda 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 alpha-ketothiazole arginine moiety as a key recognition element, a series of small peptidomimetic molecules was designed and synthesized, and their co-crystal structures with factor XIa were studied in an effort to develop smaller, less peptidic inhibitors as antithrombotic agents.
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==Disease==
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Synthesis, SAR exploration, and X-ray crystal structures of factor XIa inhibitors containing an alpha-ketothiazole arginine.,Deng H, Bannister TD, Jin L, Babine RE, Quinn J, Nagafuji P, Celatka CA, Lin J, Lazarova TI, Rynkiewicz MJ, Bibbins F, Pandey P, Gorga J, Meyers HV, Abdel-Meguid SS, Strickler JE Bioorg Med Chem Lett. 2006 Jun 1;16(11):3049-54. Epub 2006 Mar 9. PMID:16524727<ref>PMID:16524727</ref>
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Known diseases associated with this structure: Factor XI deficiency, autosomal dominant OMIM:[[http://www.ncbi.nlm.nih.gov/entrez/dispomim.cgi?id=264900 264900]], Factor XI deficiency, autosomal recessive OMIM:[[http://www.ncbi.nlm.nih.gov/entrez/dispomim.cgi?id=264900 264900]]
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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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2FDA 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 BCT, SO4 and 682 as [http://en.wikipedia.org/wiki/ligands ligands]. Active as [http://en.wikipedia.org/wiki/Coagulation_factor_XIa Coagulation factor XIa], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.21.27 3.4.21.27] Full crystallographic information is available from [http://ispc.weizmann.ac.il/oca-bin/ocashort?id=2FDA OCA].
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</div>
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<div class="pdbe-citations 2fda" style="background-color:#fffaf0;"></div>
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==Reference==
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==See Also==
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Synthesis, SAR exploration, and X-ray crystal structures of factor XIa inhibitors containing an alpha-ketothiazole arginine., Deng H, Bannister TD, Jin L, Babine RE, Quinn J, Nagafuji P, Celatka CA, Lin J, Lazarova TI, Rynkiewicz MJ, Bibbins F, Pandey P, Gorga J, Meyers HV, Abdel-Meguid SS, Strickler JE, Bioorg Med Chem Lett. 2006 Jun 1;16(11):3049-54. Epub 2006 Mar 9. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=16524727 16524727]
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*[[Factor XIa 3D structures|Factor XIa 3D structures]]
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[[Category: Coagulation factor XIa]]
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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]]
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[[Category: Single protein]]
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[[Category: Large Structures]]
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[[Category: Abdel-Meguid, S.S.]]
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[[Category: Abdel-Meguid SS]]
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[[Category: Babine, R.E.]]
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[[Category: Babine RE]]
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[[Category: Jin, L.]]
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[[Category: Jin L]]
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[[Category: Pandey, P.]]
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[[Category: Pandey P]]
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[[Category: Strickler, J.E.]]
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[[Category: Strickler JE]]
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[[Category: Weaver, D.T.]]
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[[Category: Weaver DT]]
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[[Category: 682]]
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[[Category: BCT]]
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[[Category: SO4]]
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[[Category: fxia]]
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[[Category: inhibitor]]
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''Page seeded by [http://ispc.weizmann.ac.il/oca OCA ] on Mon Nov 12 22:03:37 2007''
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Current revision

Crystal Structure of the Catalytic Domain of Human Coagulation Factor XIa in Complex with alpha-Ketothiazole Arginine Derived Ligand

PDB ID 2fda

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