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Antigen–antibody interactions of influenza virus hemagglutinin revealed by the fragment molecular orbital calculation

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Abstract

Effective interactions between amino acid residues in antigen–antibody complex of influenza virus hemagglutinin (HA) protein can be evaluated in terms of the inter-fragment interaction energy (IFIE) analysis with the fragment molecular orbital (FMO) method, in which each fragment contains the side chain of corresponding amino acid residue. We have carried out the FMO-MP2 (second-order Moeller–Plesset) calculation for the complex of HA antigen and Fab antibody of influenza virus H3N2 A/Aichi/2/68 and obtained the IFIE values between each amino acid residue in HA and the whole antibody as the sums over the residues contained in the latter. Combining this IFIE data with experimental data for hemadsorption activity of HA mutants, we succeeded in theoretically explaining the mutations in HA observed after the emergence of influenza virus H3N2 A/Aichi/2/68 in an earlier study, except for those of THR83. In the present study, we employ an alternative way of fragment division in the FMO calculation at the carbonyl C site of the peptide bond instead of the Cα site used in the previous work, which provides revised IFIE values consistent with all the historical mutation data in the antigenic region E of HA including the case of THR83 in the present prediction scheme for probable mutations in HA.

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Abbreviations

HA:

Hemagglutinin

FMO:

Fragment molecular orbital

IFIE:

Inter-fragment interaction energy

MP2:

Moeller–Plesset second-order perturbation

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Acknowledgments

This work was partially supported by the CREST project of Japan Science and Technology Agency (JST) and by the Health and Labour Sciences Research Grants on Emerging and Re-emerging Infectious Diseases (No. H22-Shinko-Ippan-006) from the Ministry of Health, Labour and Welfare of Japan.

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Authors and Affiliations

  1. Graduate School of System Informatics, Kobe University, 1-1 Rokkodai, Nada-ku, Kobe, 657-8501, Japan

    Akio Yoshioka & Shigenori Tanaka

  2. Graduate School of Human Development and Environment, Kobe University, 3-11 Tsurukabuto, Nada-ku, Kobe, 657-8501, Japan

    Kazutomo Takematsu & Shigenori Tanaka

  3. Graduate School of Science and Technology, Kobe University, 1-1 Rokkodai, Nada-ku, Kobe, 657-8501, Japan

    Ikuo Kurisaki & Shigenori Tanaka

  4. Mizuho Information and Research Institute Inc., 2-3 Kanda Nishiki-Cho, Chiyoda-ku, Tokyo, 101-8443, Japan

    Kaori Fukuzawa

  5. Department of Chemistry and Research Center for Smart Molecules, Faculty of Science, Rikkyo University, 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo, 171-8501, Japan

    Yuji Mochizuki

  6. Division of Medicinal Safety Science, National Institute of Health Sciences, 1-18-1 Kamiyoga, Setagaya-ku, Tokyo, 158-8501, Japan

    Tatsuya Nakano

  7. National Institute of Infectious Diseases, 1-23-1 Toyama, Shinjuku-ku, Tokyo, 162-8640, Japan

    Eri Nobusawa

  8. Department of Virology, Medical School, Nagoya City University, 1 Kawasumi, Mizuho-cho, Mizuho-ku, Nagoya, 467-8601, Japan

    Katsuhisa Nakajima

Authors
  1. Akio Yoshioka
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  2. Kazutomo Takematsu
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  3. Ikuo Kurisaki
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  4. Kaori Fukuzawa
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  5. Yuji Mochizuki
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  6. Tatsuya Nakano
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  7. Eri Nobusawa
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  8. Katsuhisa Nakajima
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  9. Shigenori Tanaka
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Corresponding author

Correspondence to Shigenori Tanaka.

Additional information

Dedicated to Professor Akira Imamura on the occasion of his 77th birthday and published as part of the Imamura Festschrift Issue.

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Yoshioka, A., Takematsu, K., Kurisaki, I. et al. Antigen–antibody interactions of influenza virus hemagglutinin revealed by the fragment molecular orbital calculation. Theor Chem Acc 130, 1197–1202 (2011). https://doi.org/10.1007/s00214-011-1048-z

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  • DOI: https://doi.org/10.1007/s00214-011-1048-z

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