A few key residues determine the high redox potential shift in azurin mutants
The wide range of variability of the reduction potential ( E 0 ) of blue-copper proteins has been the subject of a large number of studies in the past several years. In particular, a series of azurin mutants have been recently rationally designed tuning E 0 over a very broad range (700 mV) without s...
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| Published in | Organic & biomolecular chemistry Vol. 13; no. 45; pp. 11003 - 11013 |
|---|---|
| Main Authors | , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
England
01.01.2015
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| Subjects | |
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| Abstract | The wide range of variability of the reduction potential (
E
0
) of blue-copper proteins has been the subject of a large number of studies in the past several years. In particular, a series of azurin mutants have been recently rationally designed tuning
E
0
over a very broad range (700 mV) without significantly altering the redox-active site [Marshall
et al.
,
Nature
, 2009,
462
, 113]. This clearly suggests that interactions outside the primary coordination sphere are relevant to determine
E
0
in cupredoxins. However, the molecular determinants of the redox potential variability are still undisclosed. Here, by means of atomistic molecular dynamics simulations and hybrid quantum/classical calculations, the mechanisms that determine the
E
0
shift of two azurin mutants with high potential shifts are unravelled. The reduction potentials of native azurin and of the mutants are calculated obtaining results in good agreement with the experiments. The analysis of the simulations reveals that only a small number of residues (including non-mutated ones) are relevant in determining the experimentally observed
E
0
variation
via
site-specific, but diverse, mechanisms. These findings open the path to the rational design of new azurin mutants with different
E
0
. |
|---|---|
| AbstractList | The wide range of variability of the reduction potential (
E
0
) of blue-copper proteins has been the subject of a large number of studies in the past several years. In particular, a series of azurin mutants have been recently rationally designed tuning
E
0
over a very broad range (700 mV) without significantly altering the redox-active site [Marshall
et al.
,
Nature
, 2009,
462
, 113]. This clearly suggests that interactions outside the primary coordination sphere are relevant to determine
E
0
in cupredoxins. However, the molecular determinants of the redox potential variability are still undisclosed. Here, by means of atomistic molecular dynamics simulations and hybrid quantum/classical calculations, the mechanisms that determine the
E
0
shift of two azurin mutants with high potential shifts are unravelled. The reduction potentials of native azurin and of the mutants are calculated obtaining results in good agreement with the experiments. The analysis of the simulations reveals that only a small number of residues (including non-mutated ones) are relevant in determining the experimentally observed
E
0
variation
via
site-specific, but diverse, mechanisms. These findings open the path to the rational design of new azurin mutants with different
E
0
. The wide range of variability of the reduction potential (E(0)) of blue-copper proteins has been the subject of a large number of studies in the past several years. In particular, a series of azurin mutants have been recently rationally designed tuning E(0) over a very broad range (700 mV) without significantly altering the redox-active site [Marshall et al., Nature, 2009, 462, 113]. This clearly suggests that interactions outside the primary coordination sphere are relevant to determine E(0) in cupredoxins. However, the molecular determinants of the redox potential variability are still undisclosed. Here, by means of atomistic molecular dynamics simulations and hybrid quantum/classical calculations, the mechanisms that determine the E(0) shift of two azurin mutants with high potential shifts are unravelled. The reduction potentials of native azurin and of the mutants are calculated obtaining results in good agreement with the experiments. The analysis of the simulations reveals that only a small number of residues (including non-mutated ones) are relevant in determining the experimentally observed E(0) variation via site-specific, but diverse, mechanisms. These findings open the path to the rational design of new azurin mutants with different E(0). The wide range of variability of the reduction potential (E(0)) of blue-copper proteins has been the subject of a large number of studies in the past several years. In particular, a series of azurin mutants have been recently rationally designed tuning E(0) over a very broad range (700 mV) without significantly altering the redox-active site [Marshall et al., Nature, 2009, 462, 113]. This clearly suggests that interactions outside the primary coordination sphere are relevant to determine E(0) in cupredoxins. However, the molecular determinants of the redox potential variability are still undisclosed. Here, by means of atomistic molecular dynamics simulations and hybrid quantum/classical calculations, the mechanisms that determine the E(0) shift of two azurin mutants with high potential shifts are unravelled. The reduction potentials of native azurin and of the mutants are calculated obtaining results in good agreement with the experiments. The analysis of the simulations reveals that only a small number of residues (including non-mutated ones) are relevant in determining the experimentally observed E(0) variation via site-specific, but diverse, mechanisms. These findings open the path to the rational design of new azurin mutants with different E(0).The wide range of variability of the reduction potential (E(0)) of blue-copper proteins has been the subject of a large number of studies in the past several years. In particular, a series of azurin mutants have been recently rationally designed tuning E(0) over a very broad range (700 mV) without significantly altering the redox-active site [Marshall et al., Nature, 2009, 462, 113]. This clearly suggests that interactions outside the primary coordination sphere are relevant to determine E(0) in cupredoxins. However, the molecular determinants of the redox potential variability are still undisclosed. Here, by means of atomistic molecular dynamics simulations and hybrid quantum/classical calculations, the mechanisms that determine the E(0) shift of two azurin mutants with high potential shifts are unravelled. The reduction potentials of native azurin and of the mutants are calculated obtaining results in good agreement with the experiments. The analysis of the simulations reveals that only a small number of residues (including non-mutated ones) are relevant in determining the experimentally observed E(0) variation via site-specific, but diverse, mechanisms. These findings open the path to the rational design of new azurin mutants with different E(0). |
| Author | Amadei, Andrea Corni, Stefano Aschi, Massimiliano Bortolotti, Carlo A. Zanetti-Polzi, Laura Daidone, Isabella |
| Author_xml | – sequence: 1 givenname: Laura surname: Zanetti-Polzi fullname: Zanetti-Polzi, Laura organization: Center S3, CNR-Institute of Nanoscience, Modena, Italy – sequence: 2 givenname: Carlo A. surname: Bortolotti fullname: Bortolotti, Carlo A. organization: Department of Life Sciences, University of Modena and Reggio Emilia, Modena, Italy – sequence: 3 givenname: Isabella surname: Daidone fullname: Daidone, Isabella organization: Department of Physical and Chemical Sciences, University of L'Aquila, L'Aquila, Italy – sequence: 4 givenname: Massimiliano surname: Aschi fullname: Aschi, Massimiliano organization: Department of Physical and Chemical Sciences, University of L'Aquila, L'Aquila, Italy – sequence: 5 givenname: Andrea surname: Amadei fullname: Amadei, Andrea organization: Department of Chemical and Technological Sciences, University of Rome “Tor Vergata”, Rome, Italy – sequence: 6 givenname: Stefano surname: Corni fullname: Corni, Stefano organization: Center S3, CNR-Institute of Nanoscience, Modena, Italy |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/26381463$$D View this record in MEDLINE/PubMed |
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| Snippet | The wide range of variability of the reduction potential (
E
0
) of blue-copper proteins has been the subject of a large number of studies in the past several... The wide range of variability of the reduction potential (E(0)) of blue-copper proteins has been the subject of a large number of studies in the past several... |
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| SubjectTerms | Azurin - chemistry Azurin - genetics Molecular Dynamics Simulation Oxidation-Reduction Point Mutation Pseudomonas aeruginosa - chemistry Pseudomonas aeruginosa - genetics Quantum Theory |
| Title | A few key residues determine the high redox potential shift in azurin mutants |
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