2gx4

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==Crystal structure of SARS coronavirus 3CL protease inhibitor complex==
==Crystal structure of SARS coronavirus 3CL protease inhibitor complex==
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<StructureSection load='2gx4' size='340' side='right' caption='[[2gx4]], [[Resolution|resolution]] 1.93&Aring;' scene=''>
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<StructureSection load='2gx4' size='340' side='right'caption='[[2gx4]], [[Resolution|resolution]] 1.93&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[2gx4]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Cvhsa Cvhsa]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2GX4 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2GX4 FirstGlance]. <br>
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<table><tr><td colspan='2'>[[2gx4]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2GX4 OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=2GX4 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=NOL:N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYCLOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}ETHYL]-L-ALANINAMIDE'>NOL</scene></td></tr>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=NOL:N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYCLOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}ETHYL]-L-ALANINAMIDE'>NOL</scene></td></tr>
<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[1z1i|1z1i]], [[1z1j|1z1j]]</td></tr>
<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[1z1i|1z1i]], [[1z1j|1z1j]]</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=2gx4 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2gx4 OCA], [http://pdbe.org/2gx4 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=2gx4 RCSB], [http://www.ebi.ac.uk/pdbsum/2gx4 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=2gx4 ProSAT]</span></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://proteopedia.org/fgij/fg.htm?mol=2gx4 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2gx4 OCA], [http://pdbe.org/2gx4 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=2gx4 RCSB], [http://www.ebi.ac.uk/pdbsum/2gx4 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=2gx4 ProSAT]</span></td></tr>
</table>
</table>
== Function ==
== Function ==
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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=2gx4 ConSurf].
</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=2gx4 ConSurf].
<div style="clear:both"></div>
<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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A potent SARS coronavirus (CoV) 3CL protease inhibitor (TG-0205221, Ki = 53 nM) has been developed. TG-0205221 showed remarkable activity against SARS CoV and human coronavirus (HCoV) 229E replications by reducing the viral titer by 4.7 log (at 5 microM) for SARS CoV and 5.2 log (at 1.25 microM) for HCoV 229E. The crystal structure of TG-0205221 (resolution = 1.93 A) has revealed a unique binding mode comprising a covalent bond, hydrogen bonds, and numerous hydrophobic interactions. Structural comparisons between TG-0205221 and a natural peptide substrate were also discussed. This information may be applied toward the design of other 3CL protease inhibitors.
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Synthesis, crystal structure, structure-activity relationships, and antiviral activity of a potent SARS coronavirus 3CL protease inhibitor.,Yang S, Chen SJ, Hsu MF, Wu JD, Tseng CT, Liu YF, Chen HC, Kuo CW, Wu CS, Chang LW, Chen WC, Liao SY, Chang TY, Hung HH, Shr HL, Liu CY, Huang YA, Chang LY, Hsu JC, Peters CJ, Wang AH, Hsu MC J Med Chem. 2006 Aug 10;49(16):4971-80. doi: 10.1021/jm0603926. PMID:16884309<ref>PMID:16884309</ref>
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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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<div class="pdbe-citations 2gx4" style="background-color:#fffaf0;"></div>
==See Also==
==See Also==
*[[SARS Coronavirus Main Proteinase|SARS Coronavirus Main Proteinase]]
*[[SARS Coronavirus Main Proteinase|SARS Coronavirus Main Proteinase]]
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*[[3C protease|3C protease]]
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*[[Virus proteases 3D strutures|Virus proteases 3D strutures]]
== References ==
== References ==
<references/>
<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Cvhsa]]
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[[Category: Large Structures]]
[[Category: Hsu, M F]]
[[Category: Hsu, M F]]
[[Category: Wang, A H.J]]
[[Category: Wang, A H.J]]

Revision as of 07:06, 8 April 2020

Crystal structure of SARS coronavirus 3CL protease inhibitor complex

PDB ID 2gx4

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