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. Author manuscript; available in PMC: 2022 Jun 28.
Published in final edited form as: J Chem Inf Model. 2021 May 17;61(6):3015–3026. doi: 10.1021/acs.jcim.1c00320

Figure 6.

Figure 6.

Volume of the ATP-binding pocket during the MD simulations of the c-Src Apo structure (blue) and with [WR]5 and [WR]9 bound to c-Src (green and gold, respectively) in the 3 identified binding pockets. The volume values are depicted as dots and the lines provide a moving average using a window of 10 points. The peptide bound in pocket 2 modulates the volume of the ATP binding pocket.