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. Author manuscript; available in PMC: 2022 Dec 20.
Published in final edited form as: J Chem Inf Model. 2022 Oct 24;62(22):5607–5621. doi: 10.1021/acs.jcim.2c00999

Figure 4.

Figure 4.

Top-scoring docking poses and scores (in kcal/mol) obtained for MSR03 with a neutral quinoline group in integrin αVβ3 in the absence of the MIDAS metal ion. The top-ranked metadynamics-rescored pose (lowest CompScore value) selected for equilibrium molecular dynamics simulations (pose #3) is indicated by a red box. Integrin αV and β3 chains are shown in orange and green cartoon representations, respectively. Residues of the αV and β3 chains forming polar interactions with MSR03 (D218 and R214, respectively) are shown as sticks, as are MSR03, E220, and Y122, the latter two residues shown as points of reference. SyMBS and ADMIDAS metal ions are shown as purple spheres. CompScore values calculated for each of the five top-scoring complexes obtained from induced-fit docking over 10 independent metadynamics runs are shown as box plots with error bars denoting the 25th and 75th percentiles.