Figure 9. GaMD simulations showing R1398 going to the phosphate on Thr1343.

(a) Cryo-EM structure of LRRK2^RCKW with highlighted key residues. (b) Representative GaMD simulation structure of LRRK2^RCKW showing major interactions of R1398: R1398–T1343 and R1398–N1342. (c) Representative GaMD simulation structure of LRRK2^RCKW R1398H mutant shows H1398 interacting with E1400 and pointing away from pT1343. (d) Another representative structure shows the H1398 interacting with pT1343. (e) Table showing residue frequency of interactions with R1398 during simulation. In WT, R1398 interacts mainly with pT1343 and N1342, whereas the mutant H1398 interacts less with pT1343 and more with P1670 and E1399. For GaMD simulation trajectories see Supplementary Figure S4, which includes gif movies.