. Author manuscript; available in PMC: 2019 Aug 1.

Published in final edited form as: J Chem Inf Model. 2018 Sep 6;58(9):1926–1934. doi: 10.1021/acs.jcim.8b00406

Table 1.

Key Zn-ligand distances (Å) in the QM/MM MP2 optimized structures A, B and C shown in Figure 2. The relative energies (ΔE) are from QM/MM MP2/[aug-cc-pVDZ/6–31G*] geometry optimization. The distances in the X-ray structure 4M1C are also included for comparison.

	ΔE (kcal/mol)	Zn-N_His108	Zn-N_His112	Zn-O_{1, Glu189}	Zn-O_{2, Glu189}	Zn-O_Phe19
4M1C.PDB	NA	2.331	2.121	2.258	2.682	2.199
Structure A	0.00	1.967	1.994	1.951	2.473	2.027
Structure B	8.79	1.973	1.986	1.973	2.377	2.049
Structure C	7.41	2.016	2.013	1.973	2.466	3.372