9bxd

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'''Unreleased structure'''
 
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The entry 9bxd is ON HOLD
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==CRYSTAL STRUCTURE OF HIV-1 LM/HS CLADE A/E CRF01 GP120 CORE IN COMPLEX WITH HZ-IV-188==
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<StructureSection load='9bxd' size='340' side='right'caption='[[9bxd]], [[Resolution|resolution]] 1.85&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[9bxd]] 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=9BXD OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=9BXD 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]] 1.85&#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=A1ATK:(3S)-1-(4-L-arginylpiperazine-1-carbonyl)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide'>A1ATK</scene>, <scene name='pdbligand=EPE:4-(2-HYDROXYETHYL)-1-PIPERAZINE+ETHANESULFONIC+ACID'>EPE</scene>, <scene name='pdbligand=MPD:(4S)-2-METHYL-2,4-PENTANEDIOL'>MPD</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</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=9bxd FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=9bxd OCA], [https://pdbe.org/9bxd PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=9bxd RCSB], [https://www.ebi.ac.uk/pdbsum/9bxd PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=9bxd ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/A0A0M3KKW9_HV1 A0A0M3KKW9_HV1]
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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The ability of the HIV-1 accessory proteins Nef and Vpu to decrease CD4 protects infected cells from antibody-dependent cellular cytotoxicity (ADCC) by limiting the exposure of vulnerable epitopes to envelope glycoprotein (Env). Small-molecule CD4 mimetics (CD4mcs) based on piperidine scaffolds represent a new family of agents capable of sensitizing HIV-1-infected cells to ADCC by exposing CD4-induced (CD4i) epitopes on Env that are recognized by non-neutralizing antibodies which are abundant in plasma of people living with HIV. Here, we employed the combined methods of parallel synthesis, structure-based design, and optimization to generate a new line of piperidine-based CD4mcs, which sensitize HIV-1 infected cells to ADCC activity. The X-ray crystallographic study of the CD4mcs within the gp120 residues suggests that the positioning of the CD4mc inside the Phe43 cavity and synergistic contact of the CD4mc with the beta(20-21) loop and the alpha(1)-helix lead to improved antiviral activity.
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Authors: Niu, L., Tolbert, W.D., Pazgier, M.
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Optimization of a Piperidine CD4-Mimetic Scaffold Sensitizing HIV-1 Infected Cells to Antibody-Dependent Cellular Cytotoxicity.,Lee D, Niu L, Ding S, Zhu H, Tolbert WD, Medjahed H, Beaudoin-Bussieres G, Abrams C, Finzi A, Pazgier M, Smith AB 3rd ACS Med Chem Lett. 2024 Oct 28;15(11):1961-1969. doi: , 10.1021/acsmedchemlett.4c00403. eCollection 2024 Nov 14. PMID:39563795<ref>PMID:39563795</ref>
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Description: CRYSTAL STRUCTURE OF HIV-1 LM/HS CLADE A/E CRF01 GP120 CORE IN COMPLEX WITH HZ-IV-188
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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[[Category: Unreleased Structures]]
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</div>
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[[Category: Tolbert, W.D]]
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<div class="pdbe-citations 9bxd" style="background-color:#fffaf0;"></div>
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[[Category: Niu, L]]
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== References ==
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[[Category: Pazgier, M]]
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<references/>
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__TOC__
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</StructureSection>
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[[Category: Human immunodeficiency virus 1]]
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[[Category: Large Structures]]
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[[Category: Niu L]]
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[[Category: Pazgier M]]
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[[Category: Tolbert WD]]

Current revision

CRYSTAL STRUCTURE OF HIV-1 LM/HS CLADE A/E CRF01 GP120 CORE IN COMPLEX WITH HZ-IV-188

PDB ID 9bxd

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