3nxe

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[[Image:3nxe.jpg|left|200px]]
 
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==X-ray structure of ester chemical analogue 'covalent dimer' [Ile50,O-Ile50']HIV-1 protease complexed with MVT-101 inhibitor==
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The line below this paragraph, containing "STRUCTURE_3nxe", creates the "Structure Box" on the page.
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<StructureSection load='3nxe' size='340' side='right'caption='[[3nxe]], [[Resolution|resolution]] 1.61&Aring;' scene=''>
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== Structural highlights ==
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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<table><tr><td colspan='2'>[[3nxe]] is a 1 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=3NXE OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3NXE 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]] 1.61&#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=2NC:N-{(2S)-2-[(N-ACETYL-L-THREONYL-L-ISOLEUCYL)AMINO]HEXYL}-L-NORLEUCYL-L-GLUTAMINYL-N~5~-[AMINO(IMINIO)METHYL]-L-ORNITHINAMIDE'>2NC</scene>, <scene name='pdbligand=ABA:ALPHA-AMINOBUTYRIC+ACID'>ABA</scene>, <scene name='pdbligand=NLE:NORLEUCINE'>NLE</scene>, <scene name='pdbligand=OIL:(2S,3S)-2-HYDROXY-3-METHYLPENTANOIC+ACID'>OIL</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=YCM:S-(2-AMINO-2-OXOETHYL)-L-CYSTEINE'>YCM</scene></td></tr>
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{{STRUCTURE_3nxe| PDB=3nxe | SCENE= }}
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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=3nxe FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3nxe OCA], [https://pdbe.org/3nxe PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3nxe RCSB], [https://www.ebi.ac.uk/pdbsum/3nxe PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3nxe ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/O38716_HV1 O38716_HV1]
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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We have used chemical protein synthesis and advanced physical methods to probe dynamics-function correlations for the HIV-1 protease, an enzyme that has received considerable attention as a target for the treatment of AIDS. Chemical synthesis was used to prepare a series of unique analogues of the HIV-1 protease in which the flexibility of the "flap" structures (residues 37-61 in each monomer of the homodimeric protein molecule) was systematically varied. These analogue enzymes were further studied by X-ray crystallography, NMR relaxation, and pulse-EPR methods, in conjunction with molecular dynamics simulations. We show that conformational isomerization in the flaps is correlated with structural reorganization of residues in the active site, and that it is preorganization of the active site that is a rate-limiting factor in catalysis.
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===X-ray structure of ester chemical analogue 'covalent dimer' [Ile50,O-Ile50']HIV-1 protease complexed with MVT-101 inhibitor===
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Protein conformational dynamics in the mechanism of HIV-1 protease catalysis.,Torbeev VY, Raghuraman H, Hamelberg D, Tonelli M, Westler WM, Perozo E, Kent SB Proc Natl Acad Sci U S A. 2011 Dec 27;108(52):20982-7. Epub 2011 Dec 8. PMID:22158985<ref>PMID:22158985</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 3nxe" style="background-color:#fffaf0;"></div>
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==About this Structure==
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==See Also==
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[[3nxe]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3NXE OCA].
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*[[Immunodeficiency virus protease 3D structures|Immunodeficiency virus protease 3D structures]]
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[[Category: HIV-1 retropepsin]]
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== References ==
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[[Category: Kent, S B.H.]]
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<references/>
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[[Category: Torbeev, V Y.]]
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__TOC__
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[[Category: Beta-barrel]]
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</StructureSection>
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[[Category: Hydrolase-hydrolase inhibitor complex]]
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[[Category: Human immunodeficiency virus 1]]
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[[Category: Large Structures]]
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[[Category: Kent SBH]]
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[[Category: Torbeev VY]]

Current revision

X-ray structure of ester chemical analogue 'covalent dimer' [Ile50,O-Ile50']HIV-1 protease complexed with MVT-101 inhibitor

PDB ID 3nxe

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