Fig. 7: Modeling of Mg2+ and Ca2+ binding to the D489-D580 site in TRPV6Mg.
From: The locking mechanism of human TRPV6 inhibition by intracellular magnesium
a, b 2D projection of the free energy surface (FES) to L1 (distance between the cation and the Cγ atom of D489) and L2 (distance between the cation and the Cγ atom of D580) collective variables. Black line shows the minimum free energy path (MFEP). Lower inserts represent the states corresponding to the crucial local minima of MFEP: (1) the cation approaching from bulk, (2) water-mediated binding of the cation to both D489 and D580 carboxyl groups, (3) direct cation binding to one carboxyl group and water-mediated binding to another, and (4) direct cation binding to both D489 and D580. c, d Free energy profile along the MFEP. Red numbers indicate the states illustrated in (a and b).
