Free energy simulations reveal a double mutant avian H5N1 virus hemagglutinin with altered receptor binding specificity
Identifieur interne : 001443 ( Istex/Corpus ); précédent : 001442; suivant : 001444Free energy simulations reveal a double mutant avian H5N1 virus hemagglutinin with altered receptor binding specificity
Auteurs : Payel Das ; Jingyuan Li ; Ajay K. Royyuru ; Ruhong ZhouSource :
- Journal of Computational Chemistry [ 0192-8651 ] ; 2009-08.
English descriptors
- Teeft :
- Analog, Average probability, Avian, Binding changes, Chem, Chem phys, Cocrystal structures, Comput chem, Computational, Computational chemistry, Conformation, Double mutation, Electrostatic interactions, Energy change, Energy changes, Free energy change, Free energy units, Free energy values, Free state, Glycan, Glycans, Hemagglutinin, Human adaptation, Human population, Human receptor, Human receptor analog, Human receptor binding, Hydrogen bond, Hydrogen bonds, Information figure, Major rearrangement, Methods section, Moiety, Mutant, Mutation, Other hand, Paulson, Proc natl acad, Receptor, Receptor binding, Receptor structure, Relative binding, Representative conformation, Sialylated, Sialylated glycan receptors, Sialylated glycans, Simulation, Single mutants, Skehel, Standard deviations, Virus hemagglutinin, Waals.
Abstract
Historically, influenza pandemics have been triggered when an avian influenza virus or a human/avian reassorted virus acquires the ability to replicate efficiently and become transmissible in the human population. Most critically, the major surface glycoprotein hemagglutinin (HA) must adapt to the usage of human‐like (α‐2,6‐linked) sialylated glycan receptors. Therefore, identification of mutations that can switch the currently circulating H5N1 HA receptor binding specificity from avian to human might provide leads to the emergence of pandemic H5N1 viruses. To define such mutations in the H5 subtype, here we provide a computational framework that combines molecular modeling with extensive free energy simulations. Our results show that the simulated binding affinities are in good agreement with currently available experimental data. Moreover, we predict that one double mutation (V135S and A138S) in HA significantly enhances α‐2,6‐linked receptor recognition by the H5 subtype. Our simulations indicate that this double mutation in H5N1 HA increases the binding affinity to α‐2,6‐linked sialic acid receptors by 2.6 ± 0.7 kcal/mol per HA monomer that primarily arises from the electrostatic interactions. Further analyses reveal that introduction of this double mutation results in a conformational change in the receptor binding pocket of H5N1 HA. As a result, a major rearrangement occurs in the hydrogen‐bonding network of HA with the human receptor, making the human receptor binding pattern of double mutant H5N1 HA surprisingly similar to that observed in human H1N1 HA. These large scale molecular simulations on single and double mutants thus provide new insights into our understanding toward human adaptation of the avian H5N1 virus. © 2009 Wiley Periodicals, Inc. J Comput Chem 2009
Url:
DOI: 10.1002/jcc.21274
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<p>Historically, influenza pandemics have been triggered when an avian influenza virus or a human/avian reassorted virus acquires the ability to replicate efficiently and become transmissible in the human population. Most critically, the major surface glycoprotein hemagglutinin (HA) must adapt to the usage of human‐like (α‐2,6‐linked) sialylated glycan receptors. Therefore, identification of mutations that can switch the currently circulating H5N1 HA receptor binding specificity from avian to human might provide leads to the emergence of pandemic H5N1 viruses. To define such mutations in the H5 subtype, here we provide a computational framework that combines molecular modeling with extensive free energy simulations. Our results show that the simulated binding affinities are in good agreement with currently available experimental data. Moreover, we predict that one double mutation (V135S and A138S) in HA significantly enhances α‐2,6‐linked receptor recognition by the H5 subtype. Our simulations indicate that this double mutation in H5N1 HA increases the binding affinity to α‐2,6‐linked sialic acid receptors by 2.6 ± 0.7 kcal/mol per HA monomer that primarily arises from the electrostatic interactions. Further analyses reveal that introduction of this double mutation results in a conformational change in the receptor binding pocket of H5N1 HA. As a result, a major rearrangement occurs in the hydrogen‐bonding network of HA with the human receptor, making the human receptor binding pattern of double mutant H5N1 HA surprisingly similar to that observed in human H1N1 HA. These large scale molecular simulations on single and double mutants thus provide new insights into our understanding toward human adaptation of the avian H5N1 virus. © 2009 Wiley Periodicals, Inc. J Comput Chem 2009</p>
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<p>Historically, influenza pandemics have been triggered when an avian influenza virus or a human/avian reassorted virus acquires the ability to replicate efficiently and become transmissible in the human population. Most critically, the major surface glycoprotein hemagglutinin (HA) must adapt to the usage of human‐like (α‐2,6‐linked) sialylated glycan receptors. Therefore, identification of mutations that can switch the currently circulating H5N1 HA receptor binding specificity from avian to human might provide leads to the emergence of pandemic H5N1 viruses. To define such mutations in the H5 subtype, here we provide a computational framework that combines molecular modeling with extensive free energy simulations. Our results show that the simulated binding affinities are in good agreement with currently available experimental data. Moreover, we predict that one double mutation (V135S and A138S) in HA significantly enhances α‐2,6‐linked receptor recognition by the H5 subtype. Our simulations indicate that this double mutation in H5N1 HA increases the binding affinity to α‐2,6‐linked sialic acid receptors by 2.6 ± 0.7 kcal/mol per HA monomer that primarily arises from the electrostatic interactions. Further analyses reveal that introduction of this double mutation results in a conformational change in the receptor binding pocket of H5N1 HA. As a result, a major rearrangement occurs in the hydrogen‐bonding network of HA with the human receptor, making the human receptor binding pattern of double mutant H5N1 HA surprisingly similar to that observed in human H1N1 HA. These large scale molecular simulations on single and double mutants thus provide new insights into our understanding toward human adaptation of the avian H5N1 virus. © 2009 Wiley Periodicals, Inc. J Comput Chem 2009</p>
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<abstract lang="en">Historically, influenza pandemics have been triggered when an avian influenza virus or a human/avian reassorted virus acquires the ability to replicate efficiently and become transmissible in the human population. Most critically, the major surface glycoprotein hemagglutinin (HA) must adapt to the usage of human‐like (α‐2,6‐linked) sialylated glycan receptors. Therefore, identification of mutations that can switch the currently circulating H5N1 HA receptor binding specificity from avian to human might provide leads to the emergence of pandemic H5N1 viruses. To define such mutations in the H5 subtype, here we provide a computational framework that combines molecular modeling with extensive free energy simulations. Our results show that the simulated binding affinities are in good agreement with currently available experimental data. Moreover, we predict that one double mutation (V135S and A138S) in HA significantly enhances α‐2,6‐linked receptor recognition by the H5 subtype. Our simulations indicate that this double mutation in H5N1 HA increases the binding affinity to α‐2,6‐linked sialic acid receptors by 2.6 ± 0.7 kcal/mol per HA monomer that primarily arises from the electrostatic interactions. Further analyses reveal that introduction of this double mutation results in a conformational change in the receptor binding pocket of H5N1 HA. As a result, a major rearrangement occurs in the hydrogen‐bonding network of HA with the human receptor, making the human receptor binding pattern of double mutant H5N1 HA surprisingly similar to that observed in human H1N1 HA. These large scale molecular simulations on single and double mutants thus provide new insights into our understanding toward human adaptation of the avian H5N1 virus. © 2009 Wiley Periodicals, Inc. J Comput Chem 2009</abstract>
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