Figure 7: Interaction with the Lig4 C-ter domain analyzed by Molecular Dynamics Simulation.
From: Structure-Based Virtual Ligand Screening on the XRCC4/DNA Ligase IV Interface
(A) Representation of the last frame from a 10 ns MD simulation between the Lig4 C-ter domain and molecule #3101. The clamp domain is represented in red/blue charge-smoothed surface (negative = red; positive = blue). (B) Close up view of the #3101 compound binding mode inside the Lig4 clamp domain with contacted residues highlighted and colored as in Fig. 1C.
