Regensburg 2022 – scientific programme

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BP: Fachverband Biologische Physik

BP 15: Protein Structure and Single Molecules

BP 15.5: Talk

Wednesday, September 7, 2022, 11:30–11:45, H13

Exploring the molecular details of the role of methylation and ATP in chemotaxis signaling — •HIMANSHU JOSHI¹ and MEHER PRAKASH² — ¹Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), Bengaluru, 560064 — ²EPFL EssentialTech Center, Switzerland

Chemotaxis is the movement of bacteria in response to the surrounding chemical concentration gradients. Bacteria perform runs and tumbles due to the anti-clockwise and clockwise rotation of their flagella depending on the type and gradient of chemical concentration. The molecular concentration sensed by the binding of nutrients is transmitted across the membrane and over 200 Angstroms for a kinase domain actuation. The question then arises as to what is the molecular basis of this signal propagation? Performing long all atom molecular dynamics (MD) simulations on the CryoEM structures that have become recently available, we study the plausible interactions between the methylation and the ATP hydrolysis. Our study, the MD first one which includes methylation and ATP, finds several correlations with the experimental data such as the matching contacts among the dynamic domains, the intermediate state, higher gamma-phosphate coordination by the methylated protein. The results on this very important signaling mechanism are encouraging, a validation which is non-trivial when performing MD on an extended spatial or time scale or with a new class of proteins (fibrillar in this case), to perform further MD studies on this large protein complex.