3vq9: Difference between revisions
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==HIV-1 IN core domain in complex with 6-fluoro-1,3-benzothiazol-2-amine== | ==HIV-1 IN core domain in complex with 6-fluoro-1,3-benzothiazol-2-amine== | ||
<StructureSection load='3vq9' size='340' side='right' caption='[[3vq9]], [[Resolution|resolution]] 1.90Å' scene=''> | <StructureSection load='3vq9' size='340' side='right'caption='[[3vq9]], [[Resolution|resolution]] 1.90Å' scene=''> | ||
== Structural highlights == | == Structural highlights == | ||
<table><tr><td colspan='2'>[[3vq9]] is a 3 chain structure with sequence from [ | <table><tr><td colspan='2'>[[3vq9]] is a 3 chain structure with sequence from [https://en.wikipedia.org/wiki/9hiv1 9hiv1]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3VQ9 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3VQ9 FirstGlance]. <br> | ||
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=FBB:6-FLUORO-1,3-BENZOTHIAZOL-2-AMINE'>FBB</scene></td></tr> | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=FBB:6-FLUORO-1,3-BENZOTHIAZOL-2-AMINE'>FBB</scene></td></tr> | ||
<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3l3u|3l3u]], [[3l3v|3l3v]], [[3ovn|3ovn]], [[3vq4|3vq4]], [[3vq5|3vq5]], [[3vq6|3vq6]], [[3vq7|3vq7]], [[3vq8|3vq8]], [[3vqa|3vqa]], [[3vqb|3vqb]], [[3vqc|3vqc]], [[3vqd|3vqd]], [[3vqe|3vqe]], [[3vqp|3vqp]], [[3vqq|3vqq]]</td></tr> | <tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[3l3u|3l3u]], [[3l3v|3l3v]], [[3ovn|3ovn]], [[3vq4|3vq4]], [[3vq5|3vq5]], [[3vq6|3vq6]], [[3vq7|3vq7]], [[3vq8|3vq8]], [[3vqa|3vqa]], [[3vqb|3vqb]], [[3vqc|3vqc]], [[3vqd|3vqd]], [[3vqe|3vqe]], [[3vqp|3vqp]], [[3vqq|3vqq]]</div></td></tr> | ||
<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">pol ([ | <tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">pol ([https://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'>[ | <tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=3vq9 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3vq9 OCA], [https://pdbe.org/3vq9 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3vq9 RCSB], [https://www.ebi.ac.uk/pdbsum/3vq9 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3vq9 ProSAT]</span></td></tr> | ||
</table> | </table> | ||
<div style="background-color:#fffaf0;"> | <div style="background-color:#fffaf0;"> | ||
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__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
[[Category: Large Structures]] | |||
[[Category: Chalmers, D K]] | [[Category: Chalmers, D K]] | ||
[[Category: Parker, M W]] | [[Category: Parker, M W]] | ||
Revision as of 21:58, 27 July 2022
HIV-1 IN core domain in complex with 6-fluoro-1,3-benzothiazol-2-amineHIV-1 IN core domain in complex with 6-fluoro-1,3-benzothiazol-2-amine
Structural highlights
Publication Abstract from PubMedFragment screening is becoming widely accepted as a technique to identify hit compounds for the development of novel lead compounds. In neighboring laboratories, we have recently, and independently, performed a fragment screening campaign on the HIV-1 integrase core domain (IN) using similar commercially purchased fragment libraries. The two campaigns used different screening methods for the preliminary identification of fragment hits; one used saturation transfer difference nuclear magnetic resonance spectroscopy (STD-NMR), and the other used surface plasmon resonance (SPR) spectroscopy. Both initial screens were followed by X-ray crystallography. Using the STD-NMR/X-ray approach, 15 IN/fragment complexes were identified, whereas the SPR/X-ray approach found 6 complexes. In this article, we compare the approaches that were taken by each group and the results obtained, and we look at what factors could potentially influence the final results. We find that despite using different approaches with little overlap of initial hits, both approaches identified binding sites on IN that provided a basis for fragment-based lead discovery and further lead development. Comparison of hits identified in the two studies highlights a key role for both the conditions under which fragment binding is measured and the criteria selected to classify hits. Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification?,Wielens J, Headey SJ, Rhodes DI, Mulder RJ, Dolezal O, Deadman JJ, Newman J, Chalmers DK, Parker MW, Peat TS, Scanlon MJ J Biomol Screen. 2012 Nov 13. PMID:23139382[1] From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. References
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