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{{STRUCTURE_4jzw|  PDB=4jzw  |  SCENE=  }}
===Crystal structure of CD4-mimetic miniprotein M48U1 in complex with HIV-1 YU2 gp120 in P212121 space group===
{{ABSTRACT_PUBMED_23707685}}


==About this Structure==
==Crystal structure of CD4-mimetic miniprotein M48U1 in complex with HIV-1 YU2 gp120 in P212121 space group==
[[4jzw]] is a 4 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=4JZW OCA].  
<StructureSection load='4jzw' size='340' side='right' caption='[[4jzw]], [[Resolution|resolution]] 1.78&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[4jzw]] is a 4 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=4JZW OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4JZW FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=IPA:ISOPROPYL+ALCOHOL'>IPA</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
<tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=DPR:D-PROLINE'>DPR</scene>, <scene name='pdbligand=MPT:BETA-MERCAPTOPROPIONIC+ACID'>MPT</scene>, <scene name='pdbligand=NH2:AMINO+GROUP'>NH2</scene>, <scene name='pdbligand=U2X:O-(CYCLOHEXYLMETHYL)-L-TYROSINE'>U2X</scene></td></tr>
<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">gp120 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=11676 9HIV1])</td></tr>
<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=4jzw FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4jzw OCA], [http://pdbe.org/4jzw PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4jzw RCSB], [http://www.ebi.ac.uk/pdbsum/4jzw PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4jzw ProSAT]</span></td></tr>
</table>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
The interface between the HIV-1 gp120 envelope glycoprotein and the CD4 receptor contains an unusual interfacial cavity, the "Phe43 cavity", which CD4-mimetic miniproteins with nonnatural extensions can potentially utilize to enhance their neutralization of HIV-1. Here, we report cocrystal structures of HIV-1 gp120 with miniproteins M48U1 and M48U7, which insert cyclohexylmethoxy and 5-hydroxypentylmethoxy extensions, respectively, into the Phe43 cavity. Both inserts displayed flexibility and hydrophobic interactions, but the M48U1 insert showed better shape complementarity with the Phe43 cavity than the M48U7 insert. Subtle alteration in the gp120 conformation played a substantial role in optimizing fit. With M48U1, these translated into a YU2-gp120 affinity of 0.015 nM and neutralization of all 180 circulating HIV-1 strains tested, except clade-A/E isolates with noncanonical Phe43 cavities. Ligand chemistry, shape complementarity, surface burial, and gp120 conformation act in concert to modulate binding of ligands to the gp120-Phe43 cavity and, when optimized, can effect near-pan-neutralization of HIV-1.


==Reference==
Structural Basis for Highly Effective HIV-1 Neutralization by CD4-Mimetic Miniproteins Revealed by 1.5 A Cocrystal Structure of gp120 and M48U1.,Acharya P, Luongo TS, Louder MK, McKee K, Yang Y, Do Kwon Y, Mascola JR, Kessler P, Martin L, Kwong PD Structure. 2013 May 21. pii: S0969-2126(13)00127-5. doi:, 10.1016/j.str.2013.04.015. PMID:23707685<ref>PMID:23707685</ref>
<ref group="xtra">PMID:023707685</ref><references group="xtra"/><references/>
 
[[Category: 9hiv1]]
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
[[Category: Acharya, P.]]
</div>
[[Category: Kwong, P D.]]
<div class="pdbe-citations 4jzw" style="background-color:#fffaf0;"></div>
 
==See Also==
*[[Gp120|Gp120]]
== References ==
<references/>
__TOC__
</StructureSection>
[[Category: Acharya, P]]
[[Category: Kwong, P D]]
[[Category: Cd4]]
[[Category: Cd4]]
[[Category: Cd4-mimetic miniprotein]]
[[Category: Cd4-mimetic miniprotein]]

Revision as of 10:30, 5 August 2016

Crystal structure of CD4-mimetic miniprotein M48U1 in complex with HIV-1 YU2 gp120 in P212121 space groupCrystal structure of CD4-mimetic miniprotein M48U1 in complex with HIV-1 YU2 gp120 in P212121 space group

Structural highlights

4jzw is a 4 chain structure with sequence from 9hiv1. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
Ligands:, , ,
NonStd Res:, , ,
Gene:gp120 (9HIV1)
Resources:FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT

Publication Abstract from PubMed

The interface between the HIV-1 gp120 envelope glycoprotein and the CD4 receptor contains an unusual interfacial cavity, the "Phe43 cavity", which CD4-mimetic miniproteins with nonnatural extensions can potentially utilize to enhance their neutralization of HIV-1. Here, we report cocrystal structures of HIV-1 gp120 with miniproteins M48U1 and M48U7, which insert cyclohexylmethoxy and 5-hydroxypentylmethoxy extensions, respectively, into the Phe43 cavity. Both inserts displayed flexibility and hydrophobic interactions, but the M48U1 insert showed better shape complementarity with the Phe43 cavity than the M48U7 insert. Subtle alteration in the gp120 conformation played a substantial role in optimizing fit. With M48U1, these translated into a YU2-gp120 affinity of 0.015 nM and neutralization of all 180 circulating HIV-1 strains tested, except clade-A/E isolates with noncanonical Phe43 cavities. Ligand chemistry, shape complementarity, surface burial, and gp120 conformation act in concert to modulate binding of ligands to the gp120-Phe43 cavity and, when optimized, can effect near-pan-neutralization of HIV-1.

Structural Basis for Highly Effective HIV-1 Neutralization by CD4-Mimetic Miniproteins Revealed by 1.5 A Cocrystal Structure of gp120 and M48U1.,Acharya P, Luongo TS, Louder MK, McKee K, Yang Y, Do Kwon Y, Mascola JR, Kessler P, Martin L, Kwong PD Structure. 2013 May 21. pii: S0969-2126(13)00127-5. doi:, 10.1016/j.str.2013.04.015. PMID:23707685[1]

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

See Also

References

  1. ↑ Acharya P, Luongo TS, Louder MK, McKee K, Yang Y, Do Kwon Y, Mascola JR, Kessler P, Martin L, Kwong PD. Structural Basis for Highly Effective HIV-1 Neutralization by CD4-Mimetic Miniproteins Revealed by 1.5 A Cocrystal Structure of gp120 and M48U1. Structure. 2013 May 21. pii: S0969-2126(13)00127-5. doi:, 10.1016/j.str.2013.04.015. PMID:23707685 doi:10.1016/j.str.2013.04.015

4jzw, resolution 1.78Å

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