Już 28 maja 2026 roku o godz. 12:30 w Audytorium Aleksandra Jabłońskiego dr hab. Jan Berezovsky, prof. UAM (Uniwersytet im. Adama Mickiewicza w Poznaniu) wygłosi wykład pt. "Cracking the code of enzyme tunnels: understanding, predicting, and engineering hidden transport pathways".
Streszczenie:
Transport tunnels are internal pathways connecting buried active sites of enzymes to the surrounding solvent. They govern substrate access, product release, and water availability, protect reactive intermediates, and represent attractive targets for protein engineering and drug design. Despite the presence of buried active sites in 50–60% of all enzymes, spanning every major enzyme class and structural fold, their transport tunnels are mostly unmapped. This is due to transient/gated nature of tunnels, which makes them notoriously difficult to detect and characterize.
This talk will present a set of computational strategies developed to tackle this challenge. High-throughput analysis tools and cost-effective simulation approaches now make it possible to identify and rank tunnels across large conformational ensembles at a fraction of the traditional computational cost. A large-scale study of water transport in 40 diverse enzymes reveals that even surprisingly narrow tunnels can serve as functional conduits and represent viable mutation hotspots with biomedical relevance. Data on tunnel geometry can largely predict transport efficacy, thereby paving the way for machine-learning-based prediction of functional tunnels.
The practical impact of these insights will be illustrated with engineering case study featuring rational redesign of tunnel gates in the quorum-quenching enzyme which resulted in variants that markedly reduce signaling and virulence of pathogenic bacteria.
Organizatorem Kolokwium Czwartkowego jest Instytut Fizyki UMK w Toruniu.