Determination of the Bridging Ligand in the Active Site of Tyrosinase
Abstract
:1. Introduction
2. Methods
2.1. Thermodynamic Cycle
2.2. QM/MM-PBSA Calculation
2.3. QM Calculation for pKa Determination
3. Results and Discussion
3.1. Charge States of Copper Ions
3.2. Determination of Bridging Ligand Identity
3.3. Implication for the Design of Tyrosinase Inhibitors
4. Conclusions
Acknowledgments
Author Contributions
Conflicts of Interest
References
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Sample Availability: Not available. |
EQM b | dGQM c | GQM d | |
---|---|---|---|
water | −3,250,650.3 | 389.7 | −3,250,260.6 |
hydroxide anion | −3,250,365.7 | 378.2 | −3,249,985.3 |
proton | N/A | N/A | −270.3 e |
EQM/MM b | dGQM/MM c | EPBSA d | GQM/MM-PBSA e | ΔG(QM/MM-PBSA) f | ||
---|---|---|---|---|---|---|
protein | water | −3,111,906.7 | 354.9 | −4967.8 | −3,116,519.6 | 295.3 |
hydroxide anion | −3,111,396.4 | 357.4 | −5185.3 | −3,116,224.3 | ||
model | water | −3,105,710.4 | 350.1 | −463.6 | −3,105,823.9 | 260.9 |
hydroxide anion | −3,105,646.3 | 344.3 | −260.9 | −3,105,563.0 |
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Zou, C.; Huang, W.; Zhao, G.; Wan, X.; Hu, X.; Jin, Y.; Li, J.; Liu, J. Determination of the Bridging Ligand in the Active Site of Tyrosinase. Molecules 2017, 22, 1836. https://doi.org/10.3390/molecules22111836
Zou C, Huang W, Zhao G, Wan X, Hu X, Jin Y, Li J, Liu J. Determination of the Bridging Ligand in the Active Site of Tyrosinase. Molecules. 2017; 22(11):1836. https://doi.org/10.3390/molecules22111836
Chicago/Turabian StyleZou, Congming, Wei Huang, Gaokun Zhao, Xiao Wan, Xiaodong Hu, Yan Jin, Junying Li, and Junjun Liu. 2017. "Determination of the Bridging Ligand in the Active Site of Tyrosinase" Molecules 22, no. 11: 1836. https://doi.org/10.3390/molecules22111836