Ab Initio Modeling and Experimental Assessment of Janus Kinase 2 (JAK2) Kinase-Pseudokinase Complex Structure
Figure 5
The V617F mutant in the JH2 domain packs closer to F595 than in the wild-type JH2 in 30 ns MD simulations.
(A) Centroid distances between F595 and V/F617 in JAK2-WT and JAK2-V617F show a closer packing in the V617F mutant than in the wild type. (B, C) Cartoon representations are shown for the last snapshot of JAK2-V617F and wild-type JH2, respectively, after 30 ns MD simulations, showing a contact in the V617F mutant that is not present after 30 ns for the wild-type pseudokinase. The F595, V/F617 and F594 are colored in orange, red and grey.