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==HIV-1 gp120 complex with BNM-III-170== | ==HIV-1 gp120 complex with BNM-III-170== | ||
<StructureSection load='5f4p' size='340' side='right' caption='[[5f4p]], [[Resolution|resolution]] 2.60Å' scene=''> | <StructureSection load='5f4p' size='340' side='right'caption='[[5f4p]], [[Resolution|resolution]] 2.60Å' scene=''> | ||
== Structural highlights == | == Structural highlights == | ||
<table><tr><td colspan='2'>[[5f4p]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5F4P OCA]. For a <b>guided tour on the structure components</b> use [http:// | <table><tr><td colspan='2'>[[5f4p]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/9hiv1 9hiv1]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5F4P OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=5F4P FirstGlance]. <br> | ||
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=5VG:~{N}-[(1~{R},2~{R})-2-(CARBAMIMIDAMIDOMETHYL)-5-(METHYLAMINOMETHYL)-2,3-DIHYDRO-1~{H}-INDEN-1-YL]-~{N}-(4-CHLORANYL-3-FLUORANYL-PHENYL)ETHANEDIAMIDE'>5VG</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene></td></tr> | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=5VG:~{N}-[(1~{R},2~{R})-2-(CARBAMIMIDAMIDOMETHYL)-5-(METHYLAMINOMETHYL)-2,3-DIHYDRO-1~{H}-INDEN-1-YL]-~{N}-(4-CHLORANYL-3-FLUORANYL-PHENYL)ETHANEDIAMIDE'>5VG</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene></td></tr> | ||
<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[5f4l|5f4l]], [[5f4r|5f4r]], [[5f4u|5f4u]]</td></tr> | <tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[5f4l|5f4l]], [[5f4r|5f4r]], [[5f4u|5f4u]]</td></tr> | ||
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http:// | <tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://proteopedia.org/fgij/fg.htm?mol=5f4p FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5f4p OCA], [http://pdbe.org/5f4p PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5f4p RCSB], [http://www.ebi.ac.uk/pdbsum/5f4p PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5f4p ProSAT]</span></td></tr> | ||
</table> | </table> | ||
<div style="background-color:#fffaf0;"> | <div style="background-color:#fffaf0;"> | ||
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</div> | </div> | ||
<div class="pdbe-citations 5f4p" style="background-color:#fffaf0;"></div> | <div class="pdbe-citations 5f4p" style="background-color:#fffaf0;"></div> | ||
==See Also== | |||
*[[Gp120 3D structures|Gp120 3D structures]] | |||
== References == | == References == | ||
<references/> | <references/> | ||
__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
[[Category: Large Structures]] | |||
[[Category: Hendrickson, W A]] | [[Category: Hendrickson, W A]] | ||
[[Category: Liang, S]] | [[Category: Liang, S]] | ||
[[Category: Viral protein]] | [[Category: Viral protein]] | ||
Revision as of 10:59, 29 April 2020
HIV-1 gp120 complex with BNM-III-170HIV-1 gp120 complex with BNM-III-170
Structural highlights
Publication Abstract from PubMedThe optimization, based on computational, thermodynamic, and crystallographic data, of a series of small-molecule ligands of the Phe43 cavity of the envelope glycoprotein gp120 of human immunodeficiency virus (HIV) has been achieved. Importantly, biological evaluation revealed that the small-molecule CD4 mimics (4-7) inhibit HIV-1 entry into target cells with both significantly higher potency and neutralization breadth than previous congeners, while maintaining high selectivity for the target virus. Their binding mode was characterized via thermodynamic and crystallographic studies. Small-Molecule CD4-Mimics: Structure-Based Optimization of HIV-1 Entry Inhibition.,Melillo B, Liang S, Park J, Schon A, Courter JR, LaLonde JM, Wendler DJ, Princiotto AM, Seaman MS, Freire E, Sodroski J, Madani N, Hendrickson WA, Smith AB 3rd ACS Med Chem Lett. 2016 Jan 19;7(3):330-4. doi: 10.1021/acsmedchemlett.5b00471., eCollection 2016 Mar 10. PMID:26985324[1] From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See AlsoReferences
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