4y76

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'''Unreleased structure'''
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==Factor Xa complex with GTC000401==
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<StructureSection load='4y76' size='340' side='right' caption='[[4y76]], [[Resolution|resolution]] 2.00&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[4y76]] 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=4Y76 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4Y76 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=4O1:N~2~-[(6-CHLORONAPHTHALEN-2-YL)SULFONYL]-N~2~-{(3S)-1-[(2S)-1-(4-METHYL-1,4-DIAZEPAN-1-YL)-1-OXOPROPAN-2-YL]-2-OXOPYRROLIDIN-3-YL}GLYCINAMIDE'>4O1</scene>, <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene></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/Coagulation_factor_Xa Coagulation factor Xa], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.21.6 3.4.21.6] </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=4y76 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4y76 OCA], [http://pdbe.org/4y76 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4y76 RCSB], [http://www.ebi.ac.uk/pdbsum/4y76 PDBsum]</span></td></tr>
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</table>
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== Disease ==
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[[http://www.uniprot.org/uniprot/FA10_HUMAN FA10_HUMAN]] Defects in F10 are the cause of factor X deficiency (FA10D) [MIM:[http://omim.org/entry/227600 227600]]. A hemorrhagic disease with variable presentation. Affected individuals can manifest prolonged nasal and mucosal hemorrhage, menorrhagia, hematuria, and occasionally hemarthrosis. Some patients do not have clinical bleeding diathesis.<ref>PMID:2790181</ref> <ref>PMID:1973167</ref> <ref>PMID:1985698</ref> <ref>PMID:7669671</ref> <ref>PMID:8529633</ref> <ref>PMID:7860069</ref> <ref>PMID:8845463</ref> <ref>PMID:8910490</ref> <ref>PMID:10468877</ref> <ref>PMID:10746568</ref> <ref>PMID:10739379</ref> <ref>PMID:11248282</ref> <ref>PMID:11728527</ref> <ref>PMID:12945883</ref> <ref>PMID:15650540</ref> <ref>PMID:17393015</ref> <ref>PMID:19135706</ref>
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== Function ==
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[[http://www.uniprot.org/uniprot/FA10_HUMAN FA10_HUMAN]] Factor Xa is a vitamin K-dependent glycoprotein that converts prothrombin to thrombin in the presence of factor Va, calcium and phospholipid during blood clotting.
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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Factor Xa inhibitory activities for a series of N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl }sulfonamides with different P1 groups are described. These data provide insight into binding interactions within the S1 primary specificity pocket; rationales are presented for the derived SAR on the basis of electronic interactions through crystal structures of fXa-ligand complexes and molecular modeling studies. A good correlation between in vitro anticoagulant activities with lipophilicity and the extent of human serum albumin binding is observed within this series of potent fXa inhibitors. Pharmacokinetic profiles in rat and dog, together with selectivity over other trypsin-like serine proteases, identified 1f as a candidate for further evaluation.
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The entry 4y76 is ON HOLD until Aug 13 2016
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Factor Xa inhibitors: S1 binding interactions of a series of N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl }sulfonamides.,Chan C, Borthwick AD, Brown D, Burns-Kurtis CL, Campbell M, Chaudry L, Chung CW, Convery MA, Hamblin JN, Johnstone L, Kelly HA, Kleanthous S, Patikis A, Patel C, Pateman AJ, Senger S, Shah GP, Toomey JR, Watson NS, Weston HE, Whitworth C, Young RJ, Zhou P J Med Chem. 2007 Apr 5;50(7):1546-57. Epub 2007 Mar 6. PMID:17338508<ref>PMID:17338508</ref>
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Authors: Convery, M.A., Young, R.J., Senger, S., Hamblin, J.N., Chan, C., Toomey, J.R., Watson, N.S.
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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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Description:
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<div class="pdbe-citations 4y76" style="background-color:#fffaf0;"></div>
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[[Category: Unreleased 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: Coagulation factor Xa]]
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[[Category: Homo sapiens]]
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[[Category: Chan, C]]
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[[Category: Convery, M A]]
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[[Category: Hamblin, J N]]
[[Category: Senger, S]]
[[Category: Senger, S]]
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[[Category: Toomey, J.R]]
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[[Category: Toomey, J R]]
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[[Category: Hamblin, J.N]]
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[[Category: Watson, N S]]
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[[Category: Watson, N.S]]
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[[Category: Young, R J]]
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[[Category: Young, R.J]]
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[[Category: Hydrolase]]
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[[Category: Convery, M.A]]
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[[Category: Inhibitor]]
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[[Category: Chan, C]]
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Revision as of 14:36, 30 September 2015

Factor Xa complex with GTC000401

4y76, resolution 2.00Å

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