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1qb6

From Proteopedia

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[[Image:1qb6.jpg|left|200px]]
 
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{{Structure
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==BOVINE TRYPSIN 3,3'-[3,5-DIFLUORO-4-METHYL-2, 6-PYRIDINEDIYLBIS(OXY)]BIS(BENZENECARBOXIMIDAMIDE) (ZK-805623) COMPLEX==
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|PDB= 1qb6 |SIZE=350|CAPTION= <scene name='initialview01'>1qb6</scene>, resolution 1.80&Aring;
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<StructureSection load='1qb6' size='340' side='right'caption='[[1qb6]], [[Resolution|resolution]] 1.80&Aring;' scene=''>
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|SITE=
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== Structural highlights ==
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|LIGAND= <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=K:POTASSIUM+ION'>K</scene> and <scene name='pdbligand=623:3,3&#39;-[3,5-DIFLUORO-4-METHYL-2,6-PYRIDYLENEBIS(OXY)]-BIS(BENZENECARBOXIMIDAMIDE)'>623</scene>
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<table><tr><td colspan='2'>[[1qb6]] 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=1QB6 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1QB6 FirstGlance]. <br>
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|ACTIVITY= [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]
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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]] 1.8&#8491;</td></tr>
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|GENE=
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=623:3,3-[3,5-DIFLUORO-4-METHYL-2,6-PYRIDYLENEBIS(OXY)]-BIS(BENZENECARBOXIMIDAMIDE)'>623</scene>, <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=K:POTASSIUM+ION'>K</scene></td></tr>
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}}
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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=1qb6 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1qb6 OCA], [https://pdbe.org/1qb6 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=1qb6 RCSB], [https://www.ebi.ac.uk/pdbsum/1qb6 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1qb6 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/qb/1qb6_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=1qb6 ConSurf].
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<div style="clear:both"></div>
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'''BOVINE TRYPSIN 3,3'-[3,5-DIFLUORO-4-METHYL-2, 6-PYRIDINEDIYLBIS(OXY)]BIS(BENZENECARBOXIMIDAMIDE) (ZK-805623) COMPLEX'''
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==See Also==
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*[[Trypsin 3D structures|Trypsin 3D structures]]
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__TOC__
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==Overview==
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</StructureSection>
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Factor Xa is a serine protease which activates thrombin (factor IIa) and plays a key regulatory role in the blood-coagulation cascade. Factor Xa is, therefore, an important target for the design of anti-thrombotics. Both factor Xa and thrombin share sequence and structural homology with trypsin. As part of a factor Xa inhibitor-design program, a number of factor Xa inhibitors were crystallographically studied complexed to bovine trypsin. The structures of one diaryl benzimidazole, one diaryl carbazole and three diaryloxypyridines are described. All five compounds bind to trypsin in an extended conformation, with an amidinoaryl group in the S1 pocket and a second basic/hydrophobic moiety bound in the S4 pocket. These binding modes all bear a resemblance to the reported binding mode of DX-9065a in bovine trypsin and human factor Xa.
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==About this Structure==
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1QB6 is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Bos_taurus Bos taurus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1QB6 OCA].
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==Reference==
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Crystallographic analysis of potent and selective factor Xa inhibitors complexed to bovine trypsin., Whitlow M, Arnaiz DO, Buckman BO, Davey DD, Griedel B, Guilford WJ, Koovakkat SK, Liang A, Mohan R, Phillips GB, Seto M, Shaw KJ, Xu W, Zhao Z, Light DR, Morrissey MM, Acta Crystallogr D Biol Crystallogr. 1999 Aug;55(Pt 8):1395-404. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/10417407 10417407]
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[[Category: Bos taurus]]
[[Category: Bos taurus]]
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[[Category: Single protein]]
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[[Category: Large Structures]]
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[[Category: Trypsin]]
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[[Category: Whitlow M]]
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[[Category: Whitlow, M.]]
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[[Category: 623]]
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[[Category: CA]]
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[[Category: K]]
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[[Category: factor xa]]
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[[Category: hydrolase]]
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[[Category: protein-inhibitor complex]]
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[[Category: s1 pocket]]
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[[Category: serine proteinase]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Mar 23 13:19:06 2008''
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Current revision

BOVINE TRYPSIN 3,3'-[3,5-DIFLUORO-4-METHYL-2, 6-PYRIDINEDIYLBIS(OXY)]BIS(BENZENECARBOXIMIDAMIDE) (ZK-805623) COMPLEX

PDB ID 1qb6

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