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5ivt

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==Crystal Structure of HIV Protease complexed with [(1S)-1-[(S)-(4-chlorophenyl)-(3,5-difluorophenyl)methyl]-2-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-4-ium-2-yl]ethyl]pyridin-1-ium-3-yl]amino]-2-oxo-ethyl]ammonium==
==Crystal Structure of HIV Protease complexed with [(1S)-1-[(S)-(4-chlorophenyl)-(3,5-difluorophenyl)methyl]-2-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-4-ium-2-yl]ethyl]pyridin-1-ium-3-yl]amino]-2-oxo-ethyl]ammonium==
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<StructureSection load='5ivt' size='340' side='right' caption='[[5ivt]], [[Resolution|resolution]] 1.15&Aring;' scene=''>
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<StructureSection load='5ivt' size='340' side='right'caption='[[5ivt]], [[Resolution|resolution]] 1.15&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[5ivt]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5IVT OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5IVT FirstGlance]. <br>
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<table><tr><td colspan='2'>[[5ivt]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Human_immunodeficiency_virus_1 Human immunodeficiency virus 1]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5IVT OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5IVT 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=6EE:(BETAS)-4-CHLORO-BETA-(3,5-DIFLUOROPHENYL)-N-(5-FLUORO-4-{2-[(2R,5S)-5-({[(2,2,2-TRIFLUOROETHYL)CARBAMOYL]OXY}METHYL)MORPHOLIN-2-YL]ETHYL}PYRIDIN-3-YL)-L-PHENYLALANINAMIDE'>6EE</scene>, <scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene></td></tr>
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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]] 1.15&#8491;</td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[5ivs|5ivs]], [[5ivr|5ivr]], [[5ivq|5ivq]]</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=6EE:(BETAS)-4-CHLORO-BETA-(3,5-DIFLUOROPHENYL)-N-(5-FLUORO-4-{2-[(2R,5S)-5-({[(2,2,2-TRIFLUOROETHYL)CARBAMOYL]OXY}METHYL)MORPHOLIN-2-YL]ETHYL}PYRIDIN-3-YL)-L-PHENYLALANINAMIDE'>6EE</scene>, <scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene></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=5ivt FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ivt OCA], [http://pdbe.org/5ivt PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5ivt RCSB], [http://www.ebi.ac.uk/pdbsum/5ivt PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5ivt ProSAT]</span></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=5ivt FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ivt OCA], [https://pdbe.org/5ivt PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5ivt RCSB], [https://www.ebi.ac.uk/pdbsum/5ivt PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5ivt ProSAT]</span></td></tr>
</table>
</table>
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<div style="background-color:#fffaf0;">
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== Function ==
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== Publication Abstract from PubMed ==
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[https://www.uniprot.org/uniprot/G0X8E8_9HIV1 G0X8E8_9HIV1]
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A novel HIV protease inhibitor was designed using a morpholine core as the aspartate binding group. Analysis of the crystal structure of the initial lead bound to HIV protease enabled optimization of enzyme potency and antiviral activity. This afforded a series of potent orally bioavailable inhibitors of which MK-8718 was identified as a compound with a favorable overall profile.
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Discovery of MK-8718, an HIV Protease Inhibitor Containing a Novel Morpholine Aspartate Binding Group.,Bungard CJ, Williams PD, Ballard JE, Bennett DJ, Beaulieu C, Bahnck-Teets C, Carroll SS, Chang RK, Dubost DC, Fay JF, Diamond TL, Greshock TJ, Hao L, Holloway MK, Felock PJ, Gesell JJ, Su HP, Manikowski JJ, McKay DJ, Miller M, Min X, Molinaro C, Moradei OM, Nantermet PG, Nadeau C, Sanchez RI, Satyanarayana T, Shipe WD, Singh SK, Truong VL, Vijayasaradhi S, Wiscount CM, Vacca JP, Crane SN, McCauley JA ACS Med Chem Lett. 2016 May 9;7(7):702-7. doi: 10.1021/acsmedchemlett.6b00135., eCollection 2016 Jul 14. PMID:27437081<ref>PMID:27437081</ref>
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==See Also==
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*[[Immunodeficiency virus protease 3D structures|Immunodeficiency virus protease 3D structures]]
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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 5ivt" style="background-color:#fffaf0;"></div>
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Su, H P]]
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[[Category: Human immunodeficiency virus 1]]
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[[Category: Hiv]]
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[[Category: Large Structures]]
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[[Category: Hydrolase-inhibitor complex]]
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[[Category: Su HP]]
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[[Category: Protease]]
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Current revision

Crystal Structure of HIV Protease complexed with [(1S)-1-[(S)-(4-chlorophenyl)-(3,5-difluorophenyl)methyl]-2-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-4-ium-2-yl]ethyl]pyridin-1-ium-3-yl]amino]-2-oxo-ethyl]ammonium

PDB ID 5ivt

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