Fig. 3.

The nucleotide binding site in (A) the OFS cryo-EM structure (PDB 6HBU) and (B) at the end of the ketMD simulation of transition 1. P-loop is highlighted in purple, the signature sequence in orange, and the Walker B motif in tan. The ATP is in licorice, the Mg²⁺ ion in sphere representation. (For interpretation of the references to color in this figure legend, the reader is referred to the web version of this article.)