--- title: | Structural Biology & Protein Science description: Structural Biology & Protein Science | --- [![Cyprotex | The Leading ADME-Tox Specialist](https://news.cyprotex.com/hs-fs/hubfs/cyprotex%20logo.png?width=224&height=62&name=cyprotex%20logo.png "Cyprotex | The Leading ADME-Tox Specialist")](https://www.cyprotex.com/) # Science Pool ## [Structural Basis of SARM1 Activation, Substrate Recognition, and Inhibition by Small Molecules](https://news.cyprotex.com/sciencepool/transcriptomics-brings-new-era-tox-prediction-0) Posted by [Evotec](https://news.cyprotex.com/sciencepool/author/evotec) on Mar 29, 2022 11:44:17 AM The NADase SARM1 (sterile alpha and TIR motif containing 1) is a key executioner of axon degeneration and there is great interest in developing SARM1 enzyme inhibitors as candidate therapies for multiple neurodegenerative diseases. Through a combined approach of X-ray crystallography and cryo-EM we uncovered the molecular mechanism of SARM1 inhibition by a compound (DSRM-3716), demonstrating that it undergoes a base-exchange reaction with the nicotinamide moiety of NAD+, and that the transferase product is the bona fide inhibitor. Further more we reveal the activated state of SARM1 for the first time. [LEARN MORE](https://reader.elsevier.com/reader/sd/pii/S1097276522002167?token=E448AF5CB1D530747D771DF1F13ECF52D01D33A41E31CB6D935994D25D4DD9EBD716F1676FE88C6A1FC5F4CC015E7C1B&originRegion=eu-west-1&originCreation=20220324162259) 0 Comments [Click here to read/write comments](https://news.cyprotex.com/sciencepool/transcriptomics-brings-new-era-tox-prediction-0#comments-listing) Tags: [Neuroscience](https://news.cyprotex.com/sciencepool/tag/neuroscience), [Medicinal Chemistry](https://news.cyprotex.com/sciencepool/tag/medicinal-chemistry), [Articles & Whitepapers](https://news.cyprotex.com/sciencepool/tag/articles-whitepapers), [Structural Biology & Protein Science](https://news.cyprotex.com/sciencepool/tag/structural-biology-protein-science) ## [Evotec and X-Biotix: Discovery of Novel UDP-N-Acetylglucosamine Acyltranferase (LPxA) Inhibitors With Activity Against Pseudomonas Aeruginosa](https://news.cyprotex.com/sciencepool/evotec-xbiotix-webinar-john-barker) Posted by [Evotec](https://news.cyprotex.com/sciencepool/author/evotec) on Mar 24, 2022 10:43:01 AM ### Watch the webinar to learn more about exciting new developments in predictive toxicology!   --- ### About the Webinar In this webinar, John Barker, SVP Global Head of Protein Sciences discusses bacterial infections and global health within anti-infectives. John gave this talk at the Oxford Global Discovery UK event in October 2021.   --- ### About the Speaker   | ![John Barker](https://news.cyprotex.com/hs-fs/hubfs/John%20Barker.jpg?width=225&name=John%20Barker.jpg) | **John Barker, PhD FRSB** *Senior Vice President, Global Head of Protein Sciences \| Evotec * Currently responsible for more than 150 scientists across four sites, Princeton NJ, Abingdon UK, Toulouse and Hamburg. Team delivering Protein Production, Structural Biology and Cellular Sciences both internally and to Evotec’s partnerships. Over the past 18 years built from the ground up the current Evotec structural biology unit, now with more than 30 PhD scientists, one of the largest units in industry. Supporter of UK industry as the Industrial Life Science representative on the Diamond Scientific Advisory Board. John has worked on more than 40 collaborations across a range of drug discovery projects including multiple structure and fragment guided programmes in all therapeutic areas. | | --- | --- |   [hs-form id="c8bbefda-be7f-4e9c-ab42-ac7f13f133f8" show="hide on login" url="https://news.evotecsciencepool.com/hubfs/Sciencepool/Videos%20and%20Webinars/Evotec%20Video%20and%20Webinars/evotec-xbiotix-webinar.mp4"] 0 Comments [Click here to read/write comments](https://news.cyprotex.com/sciencepool/evotec-xbiotix-webinar-john-barker#comments-listing) Tags: [Videos & Webinars](https://news.cyprotex.com/sciencepool/tag/videos-webinars), [Structural Biology & Protein Science](https://news.cyprotex.com/sciencepool/tag/structural-biology-protein-science), [Anti-Infectives](https://news.cyprotex.com/sciencepool/tag/anti-infectives) ## [Structure-Based Virtual Screening: Fine Tuning for Success](https://news.cyprotex.com/sciencepool/structure-based-virtual-screening) Posted by [Evotec](https://news.cyprotex.com/sciencepool/author/evotec) on Nov 26, 2021 6:38:28 PM In this article, we discuss the role of structure-based virtual screening in drug discovery.  The publication covers: - an overview of structural-based virtual screening and the importance of selecting the most appropriate protocol for affinity estimation calculations - the development of an automated calibration process implemented in a Knime workflow consisting of 4 steps: - preparation of a protein test set with structures and models of the target - preparation of a compound test set with target-related ligands and decoys - automatic test of 24 scoring/rescoring protocols for each target structure and model - graphical display of the results -  demonstration of the application of this tool in setting up an optimal protocol for structure-based virtual screening against Retinoid X Receptor alpha [LEARN MORE](https://link.springer.com/article/10.1007%2Fs10822-021-00431-4) 0 Comments [Click here to read/write comments](https://news.cyprotex.com/sciencepool/structure-based-virtual-screening#comments-listing) Tags: [Articles & Whitepapers](https://news.cyprotex.com/sciencepool/tag/articles-whitepapers), [Structural Biology & Protein Science](https://news.cyprotex.com/sciencepool/tag/structural-biology-protein-science) ## [How to Boost your Structure-Based Drug Design](https://news.cyprotex.com/sciencepool/how-to-boost-your-structure-based-drug-design) Posted by [Evotec](https://news.cyprotex.com/sciencepool/author/evotec) on Mar 8, 2021 10:45:03 PM 0 Comments [Click here to read/write comments](https://news.cyprotex.com/sciencepool/how-to-boost-your-structure-based-drug-design#comments-listing) Tags: [Articles & Whitepapers](https://news.cyprotex.com/sciencepool/tag/articles-whitepapers), [Structural Biology & Protein Science](https://news.cyprotex.com/sciencepool/tag/structural-biology-protein-science) ## [Prospective Isolation and Characterization of Distinct AML Subclones](https://news.cyprotex.com/sciencepool/prospective-isolation-and-characterization-of-distinct-aml-subclones) Posted by [Evotec](https://news.cyprotex.com/sciencepool/author/evotec) on Mar 4, 2021 10:39:46 PM 0 Comments [Click here to read/write comments](https://news.cyprotex.com/sciencepool/prospective-isolation-and-characterization-of-distinct-aml-subclones#comments-listing) Tags: [Oncology](https://news.cyprotex.com/sciencepool/tag/oncology), [Articles & Whitepapers](https://news.cyprotex.com/sciencepool/tag/articles-whitepapers), [Structural Biology & Protein Science](https://news.cyprotex.com/sciencepool/tag/structural-biology-protein-science) ## [Normal and Polyglutamine Expanded Ataxin-3 in Mitochondrial Function](https://news.cyprotex.com/sciencepool/normal-and-polyglutamine-expanded-ataxin-3-in-mitochondrial-function) Posted by [Evotec](https://news.cyprotex.com/sciencepool/author/evotec) on Mar 4, 2021 10:34:21 PM 0 Comments [Click here to read/write comments](https://news.cyprotex.com/sciencepool/normal-and-polyglutamine-expanded-ataxin-3-in-mitochondrial-function#comments-listing) Tags: [Neuroscience](https://news.cyprotex.com/sciencepool/tag/neuroscience), [Articles & Whitepapers](https://news.cyprotex.com/sciencepool/tag/articles-whitepapers), [Structural Biology & Protein Science](https://news.cyprotex.com/sciencepool/tag/structural-biology-protein-science) ## [Modeling of Ribonucleic Acid–Ligand Interactions](https://news.cyprotex.com/sciencepool/modeling-of-ribonucleic-acid-ligand-interactions-1) Posted by [Evotec](https://news.cyprotex.com/sciencepool/author/evotec) on Mar 2, 2021 1:40:32 PM 0 Comments [Click here to read/write comments](https://news.cyprotex.com/sciencepool/modeling-of-ribonucleic-acid-ligand-interactions-1#comments-listing) Tags: [Articles & Whitepapers](https://news.cyprotex.com/sciencepool/tag/articles-whitepapers), [Structural Biology & Protein Science](https://news.cyprotex.com/sciencepool/tag/structural-biology-protein-science) ## [Binding and SAR of Direct Inhibitors of the Nrf2-Keap1 Complex](https://news.cyprotex.com/sciencepool/binding-and-sar-of-direct-inhibitors-of-the-nrf2-keap1-complex) Posted by [Evotec](https://news.cyprotex.com/sciencepool/author/evotec) on Mar 2, 2021 12:49:16 PM 0 Comments [Click here to read/write comments](https://news.cyprotex.com/sciencepool/binding-and-sar-of-direct-inhibitors-of-the-nrf2-keap1-complex#comments-listing) Tags: [Articles & Whitepapers](https://news.cyprotex.com/sciencepool/tag/articles-whitepapers), [Structural Biology & Protein Science](https://news.cyprotex.com/sciencepool/tag/structural-biology-protein-science) ## [Evaluation of Host–Guest Binding Thermodynamics of Model Cavities](https://news.cyprotex.com/sciencepool/evaluation-of-host-guest-binding-thermodynamics-of-model-cavities) Posted by [Evotec](https://news.cyprotex.com/sciencepool/author/evotec) on Mar 2, 2021 12:23:39 PM 0 Comments [Click here to read/write comments](https://news.cyprotex.com/sciencepool/evaluation-of-host-guest-binding-thermodynamics-of-model-cavities#comments-listing) Tags: [Articles & Whitepapers](https://news.cyprotex.com/sciencepool/tag/articles-whitepapers), [Structural Biology & Protein Science](https://news.cyprotex.com/sciencepool/tag/structural-biology-protein-science) ## [GPCR Structure, Function, Drug Discovery and Crystallography](https://news.cyprotex.com/sciencepool/gpcr-structure-function-drug-discovery-and-crystallography) Posted by [Evotec](https://news.cyprotex.com/sciencepool/author/evotec) on Mar 2, 2021 11:07:00 AM 0 Comments [Click here to read/write comments](https://news.cyprotex.com/sciencepool/gpcr-structure-function-drug-discovery-and-crystallography#comments-listing) Tags: [Articles & Whitepapers](https://news.cyprotex.com/sciencepool/tag/articles-whitepapers), [Structural Biology & Protein Science](https://news.cyprotex.com/sciencepool/tag/structural-biology-protein-science) [All posts](https://news.cyprotex.com/sciencepool/all) [Next](https://news.cyprotex.com/sciencepool/tag/structural-biology-protein-science/page/2)