1qbn: Difference between revisions

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-[[Image:1qbn.gif|left|200px]]<br />
-<applet load="1qbn" size="450" color="white" frame="true" align="right" spinBox="true"
-caption="1qbn, resolution 1.80&Aring;" />
-'''BOVINE TRYPSIN 2-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)PHENOXY]PYRIDINE-4-CARBOXYLIC ACID (ZK-806688) COMPLEX'''<br />
-==Overview==
+==Bovine Trypsin 2-[amino(imino)methyl]-2-hydroxyphenoxy]-6-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic Acid (ZK-806688) Complex==
-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.
+<StructureSection load='1qbn' size='340' side='right'caption='[[1qbn]], [[Resolution|resolution]] 1.80&Aring;' scene=''>
+== Structural highlights ==
+<table><tr><td colspan='2'>[[1qbn]] 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=1QBN OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1QBN 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]] 1.8&#8491;</td></tr>
+<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=688:2-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)PHENOXY]PYRIDINE-4-CARBOXYLIC+ACID'>688</scene>, <scene name='pdbligand=CA:CALCIUM+ION'>CA</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=1qbn FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1qbn OCA], [https://pdbe.org/1qbn PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=1qbn RCSB], [https://www.ebi.ac.uk/pdbsum/1qbn PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1qbn ProSAT]</span></td></tr>
+</table>
+== Function ==
+[https://www.uniprot.org/uniprot/TRY1_BOVIN TRY1_BOVIN]
+== 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/qb/1qbn_consurf.spt"</scriptWhenChecked>
+    <scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview03.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=1qbn ConSurf].
+<div style="clear:both"></div>
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
+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.
-==About this Structure==
+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:10417407<ref>PMID:10417407</ref>
-QBN 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 CA and 688 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: 688. Full crystallographic information is available from [http://ispc.weizmann.ac.il/oca-bin/ocashort?id=1QBN OCA].
-==Reference==
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
-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://ispc.weizmann.ac.il//pmbin/getpm?pmid=10417407 10417407]
+</div>
+<div class="pdbe-citations 1qbn" style="background-color:#fffaf0;"></div>
+==See Also==
+*[[Trypsin 3D structures|Trypsin 3D structures]]
+== References ==
+<references/>
+__TOC__
+</StructureSection>
 [[Category: Bos taurus]]
-[[Category: Single protein]]
+[[Category: Large Structures]]
-[[Category: Trypsin]]
+[[Category: Whitlow M]]
-[[Category: Whitlow, M.]]
-[[Category: 688]]
-[[Category: CA]]
-[[Category: hydrolase]]
-[[Category: protein-inhibitor complex]]
-[[Category: s1 pocket]]
-[[Category: serine proteinase]]
-''Page seeded by [http://ispc.weizmann.ac.il/oca OCA ] on Mon Nov  5 15:10:42 2007''