Characterization of Promiscuous Binding of Phosphor Ligands to Breast-Cancer-Gene 1 (BRCA1) C-Terminal (BRCT): Molecular Dynamics, Free Energy, Entropy and Inhibitor Design
Fig 5
(A, B, C) Three distinct bound conformations of C1 from M2 calculation.
Residues of BRCT are shown in line representation and ligand is shown in licorice representation, hydrogen bonds are drawn in dash lines (free energies of A, B and C bound conformations are -1461.16, -1457.04 and -1453.72 kcal/mol, respectively).