. 2014 Nov 6;118(47):13505–13512. doi: 10.1021/jp5088702

Table 2. Key Distances (Å) Obtained in QM/MM Optimization and in MD Simulations of MMP-2–APP-IP and MMP-2–APP-IP^ZnF Complexes^a.

		Glu2H-Asp6OD2	Glu2O- Asp6OD2	Zn²⁺- Asp6OD2	Zn²⁺- Asp6OD1	Zn²⁺-His1N	Zn²⁺-His5N	Zn²⁺-His11N
MMP-2-APP-IP	opt	1.71	2.19	2.19	2.08	2.02	2.03	2.03
	X-ray			2.30	2.17	2.05	2.11	2.08
	MD	1.71 (0.15)	2.53 (0.31)	2.53 (0.31)	2.19 (0.26)	2.03 (0.05)	2.08 (0.06)	2.03 (0.05)

		Glu2H-Cys6S	Glu2O- Cys6S	Zn²⁺- Cys6S	Zn²⁺- Cys3S	Zn²⁺-His1N	Zn²⁺-His5N	Zn²⁺-His11N
MMP-2-APP-IP^ZnF	opt	2.07	3.05	2.31	2.33	2.02	3.55	2.03
MMP-2-APP-IP^ZnF	MD	2.10 (0.15)	3.10 (0.13)	2.37 (0.09)	2.37 (0.13)	2.14 (0.08)	3.37 (0.29)	2.11 (0.08)

Rows with MD data show the mean values and standard deviations (in parentheses).

Table 2. Key Distances (Å) Obtained in QM/MM Optimization and in MD Simulations of MMP-2–APP-IP and MMP-2–APP-IPZnF Complexesa.