6vke
From Proteopedia
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==Crystal Structure of Inhibitor JNJ-40012665 in Complex with Prefusion RSV F Glycoprotein== | ==Crystal Structure of Inhibitor JNJ-40012665 in Complex with Prefusion RSV F Glycoprotein== | ||
| - | <StructureSection load='6vke' size='340' side='right'caption='[[6vke]]' scene=''> | + | <StructureSection load='6vke' size='340' side='right'caption='[[6vke]], [[Resolution|resolution]] 2.10Å' scene=''> |
== Structural highlights == | == Structural highlights == | ||
| - | <table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6VKE OCA]. For a <b>guided tour on the structure components</b> use [ | + | <table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6VKE OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6VKE FirstGlance]. <br> |
| - | </td></tr><tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[ | + | </td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.1Å</td></tr> |
| + | <tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=NHE:2-[N-CYCLOHEXYLAMINO]ETHANE+SULFONIC+ACID'>NHE</scene>, <scene name='pdbligand=R0S:4-(5-chloro-2-{[1-(3,4-dimethoxyphenyl)-2-oxo-1,2-dihydro-3H-imidazo[4,5-c]pyridin-3-yl]methyl}-1H-indol-1-yl)butanenitrile'>R0S</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr> | ||
| + | <tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=6vke FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6vke OCA], [https://pdbe.org/6vke PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6vke RCSB], [https://www.ebi.ac.uk/pdbsum/6vke PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6vke ProSAT]</span></td></tr> | ||
</table> | </table> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | Respiratory syncytial virus (RSV) is a seasonal virus that infects the lungs and airways of 64 million children and adults every year. It is a major cause of acute lower respiratory tract infection and is associated with significant morbidity and mortality. Despite the large medical and economic burden, treatment options for RSV-associated bronchiolitis and pneumonia are limited and mainly consist of supportive care. This publication covers the medicinal chemistry efforts resulting in the identification of JNJ-53718678, an orally bioavailable RSV inhibitor which showed to be efficacious in a phase 2a challenge study in healthy adult subjects and which is currently being evaluated in hospitalized infants and adults. Co-crystal structures of several new derivatives helped rationalizing some of the structure activity relationship (SAR) trends observed. | ||
| + | |||
| + | Discovery of 3 ({5 Chloro-1 [3 (methylsulfonyl)propyl]-1H indol-2 yl}methyl)-1 (2,2,2 trifluoroethyl)-1,3 dihydro-2H imidazo[4,5-c]pyridin-2 one (JNJ-53718678), a potent and orally bioavailable fusion inhibitor of respiratory syncytial virus.,Vendeville S, Tahri A, Hu L, Demin S, Cooymans L, Vos A, Kwanten L, Van den Berg J, Battles M, McLellan J, Koul A, Raboisson P, Roymans D, Jonckers THM J Med Chem. 2020 May 14. doi: 10.1021/acs.jmedchem.0c00226. PMID:32407115<ref>PMID:32407115</ref> | ||
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| + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | ||
| + | </div> | ||
| + | <div class="pdbe-citations 6vke" style="background-color:#fffaf0;"></div> | ||
| + | == References == | ||
| + | <references/> | ||
__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
[[Category: Large Structures]] | [[Category: Large Structures]] | ||
[[Category: McLellan JS]] | [[Category: McLellan JS]] | ||
Current revision
Crystal Structure of Inhibitor JNJ-40012665 in Complex with Prefusion RSV F Glycoprotein
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