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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 5.

Figure 5.

Top-scoring docking poses and scores (in kcal/mol) obtained for MSR03 with a positively charged quinoline group at 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 #1) is indicated by a red box. The integrin αV and β3 chains are shown in orange and green cartoon representations, respectively. Residues of the β3 and αV chains forming polar interactions with the ligand (E220 and D218, respectively) are shown as sticks, as are the MSR03 and Y122, the latter shown as a point 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.