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Fig. 2 | Chemistry Central Journal

Fig. 2

From: Role of magnesium ions in the reaction mechanism at the interface between Tm1631 protein and its DNA ligand

Fig. 2

Protein Tm1631, Mg2+ ions, and important amino acids in the QM region. a Protein Tm1631 and b zoom in of the binding pocket used for QM/MM calculation. Protein residues that are considered as QM and 3DR7 residue of the DNA are denoted as stick models, and the two Mg2+ ions are cyan spheres. One of four link atoms is pink, others are not visible. In c reactant and d product are coordinated with both Mg2+ ions (cyan spheres), each being coordinated with 6 oxygen atoms in total. The distance between O3′ and Mg2 2+ decreases from reactant (2.302 Å) to product (1.841 Å)

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