Sep 2026· Zenodo (CERN European Organization for Nuclear Research)
Abstract
Motivation: Convergent evolution produces enzymes with different folds but identical catalytic mechanisms, yet no method reliably detects shared catalytic sites across non-homologous proteins. Dedicated catalytic site tools achieve recall below 4%, and general-purpose aligners sacrifice local catalytic geometry for global backbone optimization. Results: We introduce CS-TOURIST, a catalytic site mapping method based on connectivity-aware octant descriptors. Each catalytic Cα neighborhood is encoded as 72 sub-slots combining spatial direction (8 octants × 3 radial zones) with sequence-connectivity class (local, medium, long-range), scored via class-presence matching robust to indels. Across 924 enzyme pairs from the Mechanism and Catalytic Site Atlas, CS-TOURIST achieves 81.0% recall and 99.4% precision — 17× higher recall than TM-align, 21× than GASS-Metal, 45× than ProBiS, and 118× than pyScoMotif. Perfect precision is achieved for same-superfamily pairs, and 79.3% recall holds across different CATH topologies.
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