Figure 4.

Screening for fourth and fifth chelators for Zn²⁺ in ALR peptide while other chelators are: Nδ His256, Nδ His264, and Oδ Glu261. All chelators’ names correspond to the backbone oxygen atom, except ASN259* is Oδ. ΔG values were estimated from simulations of systems initially built according to the abscissa names, while the axis represents observed coordination and corresponding energy values. (A) Matrix of ΔG values between four and three-coordinate state of Zn²⁺, (B) Column of ΔG values where the five-coordination sphere of Zn²⁺ was observed in simulation.