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5ivr

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==Crystal Structure of HIV Protease complexed with methyl N-[(1S)-1-[[2-[(3S)-3-[(4-aminophenyl)methylamino]-4-hydroxy-butyl]phenyl]carbamoyl]-2,2-diphenyl-ethyl]carbamate==
==Crystal Structure of HIV Protease complexed with methyl N-[(1S)-1-[[2-[(3S)-3-[(4-aminophenyl)methylamino]-4-hydroxy-butyl]phenyl]carbamoyl]-2,2-diphenyl-ethyl]carbamate==
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<StructureSection load='5ivr' size='340' side='right' caption='[[5ivr]], [[Resolution|resolution]] 1.50&Aring;' scene=''>
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<StructureSection load='5ivr' size='340' side='right'caption='[[5ivr]], [[Resolution|resolution]] 1.50&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[5ivr]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5IVR OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5IVR FirstGlance]. <br>
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<table><tr><td colspan='2'>[[5ivr]] 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=5IVR OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5IVR 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=6EG:N-{2-[(3S)-3-{[(4-AMINOPHENYL)METHYL]AMINO}-4-HYDROXYBUTYL]PHENYL}-NALPHA-(METHOXYCARBONYL)-BETA-PHENYL-L-PHENYLALANINAMIDE'>6EG</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]] 1.5&#8491;</td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[5ivt|5ivt]], [[5ivs|5ivs]], [[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=6EG:N-{2-[(3S)-3-{[(4-AMINOPHENYL)METHYL]AMINO}-4-HYDROXYBUTYL]PHENYL}-NALPHA-(METHOXYCARBONYL)-BETA-PHENYL-L-PHENYLALANINAMIDE'>6EG</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=5ivr FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ivr OCA], [http://pdbe.org/5ivr PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5ivr RCSB], [http://www.ebi.ac.uk/pdbsum/5ivr PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5ivr 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=5ivr FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ivr OCA], [https://pdbe.org/5ivr PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5ivr RCSB], [https://www.ebi.ac.uk/pdbsum/5ivr PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5ivr 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/Q77VV3_9HIV1 Q77VV3_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 5ivr" 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 methyl N-[(1S)-1-[[2-[(3S)-3-[(4-aminophenyl)methylamino]-4-hydroxy-butyl]phenyl]carbamoyl]-2,2-diphenyl-ethyl]carbamate

PDB ID 5ivr

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