PMID:22029374
| Citation |
Chakravorty, DK, Wang, B, Ucisik, MN and Merz, KM Jr (2011) Insight into the cation-π interaction at the metal binding site of the copper metallochaperone CusF. J. Am. Chem. Soc. 133:19330-3 |
|---|---|
| Abstract |
The periplasmic Cu(+)/Ag(+) chaperone CusF features a novel cation-π interaction between a Cu(+)/Ag(+) ion and Trp44 at the metal binding site. The nature and strength of the Cu(+)/Ag(+)-Trp44 interactions were investigated using computational methodologies. Quantum-mechanical (QM) calculations showed that the Cu(+) and Ag(+) interactions with Trp44 are of similar strength (~14 kcal/mol) and bond order. Quantum-mechanical/molecular-mechanical (QM/MM) calculations showed that Cu(+) binds in a distorted tetrahedral coordination environment in the Trp44Met mutant, which lacks the cation-π interaction. Molecular dynamics (MD) simulations of CusF in the apo and Cu(+)-bound states emphasized the importance of the Cu(+)-Trp44 interaction in protecting Cu(+) from water oxidation. The protein structure does not change over the time scale of hundreds of nanoseconds in the metal-bound state. The metal recognition site exhibits small motions in the apo state but remains largely preorganized toward metal binding. Trp44 remains oriented to form the cation-π interaction in the apo state and faces an energetic penalty to move away from the metal ion. Cu(+) binding quenches the protein's internal motions in regions linked to binding CusB, suggesting that protein motions play an essential role in Cu(+) transfer to CusB. |
| Links |
PubMed PMC3227766 Online version:10.1021/ja208662z |
| Keywords |
Binding Sites; Cation Transport Proteins/chemistry; Cation Transport Proteins/genetics; Cation Transport Proteins/metabolism; Copper/metabolism; Escherichia coli/chemistry; Escherichia coli/genetics; Escherichia coli/metabolism; Escherichia coli Proteins/chemistry; Escherichia coli Proteins/genetics; Escherichia coli Proteins/metabolism; Metallochaperones/chemistry; Metallochaperones/genetics; Metallochaperones/metabolism; Molecular Dynamics Simulation; Mutation; Silver/metabolism |
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