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. Author manuscript; available in PMC: 2021 Oct 22.
Published in final edited form as: J Phys Chem B. 2020 Oct 8;124(42):9371–9384. doi: 10.1021/acs.jpcb.0c07863

Table 4:

The metal-Onuc distances (in Å) in transition state of PP1-Mn/Zn and AP-Zn/Mn.

pKa PP1-Mn PP1-Zn AP-Zn AP-Mn
Substrate LG pKa (Mn2+-Onuc)1 (Mn2+-Onuc)2 (Zn2+-Onuc)1 (Zn2+-Onuc)2 Zn2+-Onuc Mn2+-Onuc
pNPP 7.0 2.16 2.12 2.10 2.03 1.92 1.98
pCNPP 8.0 2.16 2.13 2.11 2.08 1.93 1.99
mCNPP 8.6 2.14 2.14 2.14 2.10 1.94 1.99
mCLPP 8.8 2.15 2.14 2.15 2.10 1.94 2.00
pCLPP 9.3 2.18 2.13 2.14 2.11 1.94 2.00
PP 10.0 2.20 2.13 2.17 2.12 1.94
pMPP 10.2 2.19 2.14 2.18 2.13 1.95 2.01