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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 3.

Figure 3.

Top-scoring docking poses and scores (in kcal/mol) obtained for MSR03 with a neutral quinoline group in integrin αVβ3 in the presence of the MIDAS metal ion. The top-ranked metadynamics-rescored poses (lowest CompScore values) selected for equilibrium molecular dynamics simulations (poses #2 and #5) are indicated by red boxes. The integrin αV and β3 chains are shown in orange and green cartoon representations, respectively. The αV D218 side chain forming polar interactions with the ligand is shown as sticks, as are the MSR03, E220, and Y122 residues, the latter two shown as points of reference. SyMBS, MIDAS, and ADMIDAS metal ions are shown as purple spheres from left to right. 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.