{"id":81,"date":"2020-04-13T15:19:13","date_gmt":"2020-04-13T15:19:13","guid":{"rendered":"https:\/\/www.boltzmannmaps.com\/blog\/?p=81"},"modified":"2020-06-17T17:47:53","modified_gmt":"2020-06-17T17:47:53","slug":"fragment-sars-cov-2-protein-for-design-of-covid-19-therapeutics","status":"publish","type":"post","link":"https:\/\/www.boltzmannmaps.com\/blog\/fragment-sars-cov-2-protein-for-design-of-covid-19-therapeutics\/","title":{"rendered":"New: Fragment maps for 10 SARS-CoV-2 proteins"},"content":{"rendered":"\n<p>Fragment maps for <a href=\"https:\/\/www.boltzmannmaps.com\/preview\/sars-cov-2\" target=\"_blank\" rel=\"noreferrer noopener\" aria-label=\" (opens in a new tab)\">ten SARS-CoV-2 virus proteins<\/a> are now available in the BMaps web app to accelerate the design of <a rel=\"noreferrer noopener\" aria-label=\"COVID-19 (opens in a new tab)\" href=\"https:\/\/en.wikipedia.org\/wiki\/Severe_acute_respiratory_syndrome_coronavirus_2\" target=\"_blank\">COVID-19<\/a> therapeutics. These structures include the main protein protease (NSP5),  the Spike protein (S), the receptor binding domain (RDB) of the S protein, and several NS (non-structural) proteins NSP3, NSP9, NSP10, NSP15, NSP16. Available for each protein are druggability sites, water molecule maps, and a starting set of 117 <a href=\"https:\/\/www.boltzmannmaps.com\/technology\/what-are-fragment-maps\/\">chemical fragment binding maps<\/a>.<\/p>\n\n\n\n<!--more-->\n\n\n\n<p>Using an automated search tool,  the maps are queried to identify fragments, ranked by affinity. These fragments bind to the protein in a conformation suitable for bond formation with a bound starting compound.  Starting points may be co-crystal ligands, library compounds docked at druggable sites, or scaffolds selected from fragment maps. A new compound is constructed by growing or substituting a selected fragment at functional sites on the starting compound. Finally, the interaction energy of the new compound is reported to evaluate the potential for improved binding affinity. <\/p>\n\n\n\n<p>This process can provide new ideas for rapidly moving your antiviral inhibitors to the clinic. To get started, <a rel=\"noreferrer noopener\" aria-label=\" (opens in a new tab)\" href=\"https:\/\/www.boltzmannmaps.com\/preview\/sars-cov-2\" target=\"_blank\">view a SARS-CoV-2 structure<\/a> now. Or <a href=\"https:\/\/boltzmannmaps.com\/search?q=sars-cov-2\">login for free access to simulation features<\/a> like docking and fragment growing. The Conifer Point team is willing to help. Contact us at<em> john.kulp@coniferpoint.com<\/em>.<\/p>\n\n\n\n<p class=\"has-text-align-center\"><img loading=\"lazy\" decoding=\"async\" width=\"600\" height=\"519\" class=\"wp-image-90\" style=\"width: 600px;\" src=\"https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/04\/Screen-Shot-2020-04-10-at-11.35.52-AM.png\" alt=\"SARS-CoV-2 protein with phenol\" srcset=\"https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/04\/Screen-Shot-2020-04-10-at-11.35.52-AM.png 1774w, https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/04\/Screen-Shot-2020-04-10-at-11.35.52-AM-300x259.png 300w, https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/04\/Screen-Shot-2020-04-10-at-11.35.52-AM-1024x885.png 1024w, https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/04\/Screen-Shot-2020-04-10-at-11.35.52-AM-768x664.png 768w, https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/04\/Screen-Shot-2020-04-10-at-11.35.52-AM-1536x1328.png 1536w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n\n\n\n<p>Crystal Structure of SARS-CoV-2 main protease in complex with Z219104216 (<a href=\"https:\/\/www.rcsb.org\/structure\/5R82\">PDB: 5R82<\/a>). Fragment growing reveals an opportunity with phenol to access an additional sub-pocket to increase affinity.<\/p>\n\n\n\n<figure class=\"wp-block-image size-large\"><a href=\"https:\/\/www.boltzmannmaps.com\/covid-19\" target=\"_blank\" rel=\"noreferrer noopener\"><img loading=\"lazy\" decoding=\"async\" width=\"302\" height=\"102\" src=\"https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/06\/Blog-Bottom-CTA.png\" alt=\"CoV-2 Structures\" class=\"wp-image-132\" srcset=\"https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/06\/Blog-Bottom-CTA.png 302w, https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/06\/Blog-Bottom-CTA-300x101.png 300w\" sizes=\"(max-width: 302px) 100vw, 302px\" \/><\/a><\/figure>\n","protected":false},"excerpt":{"rendered":"<p>Fragment maps for ten SARS-CoV-2 virus proteins are now available in the BMaps web app to accelerate the design of COVID-19 therapeutics. These structures include the main protein protease (NSP5), the Spike protein (S), the receptor binding domain (RDB) of the S protein, and several NS (non-structural) proteins NSP3, NSP9, NSP10, NSP15, NSP16. Available for &hellip; <\/p>\n<p><a href=\"https:\/\/www.boltzmannmaps.com\/blog\/fragment-sars-cov-2-protein-for-design-of-covid-19-therapeutics\/\" class=\"more-link\">Continue reading <span class=\"screen-reader-text\">New: Fragment maps for 10 SARS-CoV-2 proteins<\/span> &rarr;<\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1],"tags":[],"class_list":["post-81","post","type-post","status-publish","format-standard","hentry","category-product-news"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v23.1 - https:\/\/yoast.com\/wordpress\/plugins\/seo\/ -->\n<title>SARS-CoV-2 Fragments for COVID-19 therapeutics<\/title>\n<meta name=\"description\" content=\"Druggability sites, water molecule maps, and a starting set of 117 chemical fragment binding maps are available for each SARS-CoV-2 protein.\" \/>\n<meta name=\"robots\" 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