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. Author manuscript; available in PMC: 2022 Aug 18.
Published in final edited form as: Chemphyschem. 2021 Dec 27;23(4):10.1002/cphc.202100680. doi: 10.1002/cphc.202100680

Table 4.

Distances between Zn(II) and the coordinated histidine residues in the QM/MM optimized geometry of MMP-1•THP and MMP-1 Co1•THP.

Atoms Distance (Å) (QM/MM)
MMP-1•THP MMP-1 Co1•THP

Zn(II)/Co(II) His199-NE2 2.06 2.07
Zn(II)/Co(II) His203-NE2 2.19 2.11
Zn(II)/Co(II) His209-NE2 2.05 2.09