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1tni

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(New page: 200px<br /><applet load="1tni" size="450" color="white" frame="true" align="right" spinBox="true" caption="1tni, resolution 1.9&Aring;" /> '''PREDICTION OF NOVEL S...)
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[[Image:1tni.gif|left|200px]]<br /><applet load="1tni" size="450" color="white" frame="true" align="right" spinBox="true"
 
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caption="1tni, resolution 1.9&Aring;" />
 
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'''PREDICTION OF NOVEL SERINE PROTEASE INHIBITORS'''<br />
 
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==Overview==
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==PREDICTION OF NOVEL SERINE PROTEASE INHIBITORS==
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We describe here the use of a rapid computational method to predict the, relative binding strengths of a series of small-molecule ligands for the, serine proteinase trypsin. Flexible molecular models of the ligands were, docked to the proteinase using an all-atom potential set, without cutoff, limits for the non-bonded and electrostatic energies. The binding-strength, calculation is done directly in terms of a molecular mechanics potential., The binding of eighteen different compounds, including non-binding, controls, has been successfully predicted. The measured Ki is correlated, with the predicted energy. The correctness of the theoretical calculations, is demonstrated with both kinetics measurements and X-ray structure, determination of six enzyme-inhibitor complexes.
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<StructureSection load='1tni' size='340' side='right'caption='[[1tni]], [[Resolution|resolution]] 1.90&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[1tni]] 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=1TNI OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1TNI 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]] 1.9&#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=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=PBN:4-PHENYLBUTYLAMINE'>PBN</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=1tni FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1tni OCA], [https://pdbe.org/1tni PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=1tni RCSB], [https://www.ebi.ac.uk/pdbsum/1tni PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1tni 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/tn/1tni_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=1tni ConSurf].
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<div style="clear:both"></div>
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==About this Structure==
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==See Also==
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1TNI 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 PBN 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] Full crystallographic information is available from [http://ispc.weizmann.ac.il/oca-bin/ocashort?id=1TNI OCA].
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*[[Trypsin 3D structures|Trypsin 3D structures]]
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__TOC__
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==Reference==
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</StructureSection>
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Prediction of new serine proteinase inhibitors., Kurinov IV, Harrison RW, Nat Struct Biol. 1994 Oct;1(10):735-43. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=7634078 7634078]
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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: Harrison RW]]
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[[Category: Harrison, R.W.]]
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[[Category: Kurinov I]]
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[[Category: Kurinov, I.]]
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[[Category: CA]]
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[[Category: PBN]]
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[[Category: hydrolase(serine proteinase)]]
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''Page seeded by [http://ispc.weizmann.ac.il/oca OCA ] on Wed Nov 21 03:26:07 2007''
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Current revision

PREDICTION OF NOVEL SERINE PROTEASE INHIBITORS

PDB ID 1tni

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