4i54
From Proteopedia
(Difference between revisions)
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| - | {{STRUCTURE_4i54| PDB=4i54 | SCENE= }} | ||
| - | ===Crystal structure of clade A/E 93TH057 HIV-1 gp120 H375S core in complex with DMJ-II-121=== | ||
| - | {{ABSTRACT_PUBMED_23667716}} | ||
| - | == | + | ==Crystal structure of clade A/E 93TH057 HIV-1 gp120 H375S core in complex with DMJ-II-121== |
| - | [[4i54]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/ | + | <StructureSection load='4i54' size='340' side='right' caption='[[4i54]], [[Resolution|resolution]] 2.50Å' scene=''> |
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[4i54]] 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=4I54 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4I54 FirstGlance]. <br> | ||
| + | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=1C1:AMINO({[(1R,2R)-1-({[(4-CHLORO-3-FLUOROPHENYL)AMINO](OXO)ACETYL}AMINO)-2,3-DIHYDRO-1H-INDEN-2-YL]METHYL}AMINO)METHANIMINIUM'>1C1</scene>, <scene name='pdbligand=EPE:4-(2-HYDROXYETHYL)-1-PIPERAZINE+ETHANESULFONIC+ACID'>EPE</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene></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=4i54 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4i54 OCA], [http://pdbe.org/4i54 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4i54 RCSB], [http://www.ebi.ac.uk/pdbsum/4i54 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4i54 ProSAT]</span></td></tr> | ||
| + | </table> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | The design, synthesis, thermodynamic and crystallographic characterization of a potent, broad spectrum, second-generation HIV-1 entry inhibitor that engages conserved carbonyl hydrogen bonds within gp120 has been achieved. The optimized antagonist exhibits a sub-micromolar binding affinity (110 nM) and inhibits viral entry of clade B and C viruses (IC50 geometric mean titer of 1.7 and 14.0 muM, respectively), without promoting CD4-independent viral entry. thermodynamic signatures indicate a binding preference for the (R,R)-over the (S,S)-enantiomer. The crystal structure of the small molecule-gp120 complex reveals the displacement of crystallographic water and the formation of a hydrogen bond with a backbone carbonyl of the bridging sheet. Thus, structure-based design and synthesis targeting the highly conserved and structurally characterized CD4:gp120 interface is an effective tactic to enhance the neutralization potency of small molecule HIV-1 entry inhibitors. | ||
| - | + | Structure-Based Design and Synthesis of an HIV-1 Entry Inhibitor Exploiting X-Ray and Thermodynamic Characterization.,Lalonde JM, Le-Khac M, Jones DM, Courter JR, Park J, Schon A, Princiotto AM, Wu X, Mascola JR, Freire E, Sodroski J, Madani N, Hendrickson WA, Smith AB 3rd ACS Med Chem Lett. 2013 Mar 14;4(3):338-343. PMID:23667716<ref>PMID:23667716</ref> | |
| - | <ref | + | |
| - | + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |
| - | [[Category: Hendrickson, W A | + | </div> |
| - | [[Category: Le-Khac, M | + | <div class="pdbe-citations 4i54" style="background-color:#fffaf0;"></div> |
| + | == References == | ||
| + | <references/> | ||
| + | __TOC__ | ||
| + | </StructureSection> | ||
| + | [[Category: Hendrickson, W A]] | ||
| + | [[Category: Le-Khac, M]] | ||
[[Category: Cd4]] | [[Category: Cd4]] | ||
[[Category: Cd4-mimetic]] | [[Category: Cd4-mimetic]] | ||
Revision as of 23:15, 4 August 2016
Crystal structure of clade A/E 93TH057 HIV-1 gp120 H375S core in complex with DMJ-II-121
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