Target engagement and binding mode of an antituberculosis drug to its bacterial target deciphered in whole living cells by NMR

• Main Authors: Bouvier, Guillaume, Simenel, Catherine, Jang, Jichan, Kalia, Nitin P., Choi, Inhee, Nilges, Michael, Pethe, Kevin, Izadi-Pruneyre, Nadia
• Other Authors: Lee Kong Chian School of Medicine (LKCMedicine)
• Format: Article
• Language: English
• Published: 2021
• Subjects: Science::Biological sciences; Ligand-binding; Discovery
• Online Access: https://hdl.handle.net/10356/150996
• Institution: Nanyang Technological University

Detailed information on hit–target interaction is very valuable for drug discovery efforts and indispensable for rational hit to lead optimization. We developed a new approach combining NMR in whole-cells in-cell NMR) and docking to characterize hit–target interaction at the atomic level. By using i...