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Development of antibody modeling methods toward rational antibody design

Research Project

Project/Area Number 15H06606
Research Category

Grant-in-Aid for Research Activity Start-up

Allocation TypeSingle-year Grants
Research Field Biophysics
Research InstitutionShowa University

Principal Investigator

Kuroda Daisuke  昭和大学, 薬学部, 助教 (60756732)

Project Period (FY) 2015-08-28 – 2017-03-31
Project Status Completed (Fiscal Year 2016)
Budget Amount *help
¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000)
Fiscal Year 2016: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2015: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Keywords抗体設計 / 蛋白質工学 / データベース / 分子シミュレーション / バイオインフォマティクス / 抗体工学 / 構造予測 / 特異性 / 分子設計 / 生命情報科学 / 計算化学
Outline of Final Research Achievements

The vertebrate adaptive immune systems are capable of promoting cells to degranulate nearly any foreign pathogens by producing antibodies that recognize specific epitopes of antigens. Using existing crystal structures of protein complexes, we revealed peculiar features of various protein complex types, and we quantified shape complementarily of antibody-antigen interfaces. Exploiting docking simulations, we also revealed a stubborn gap in backbone motion not captured by any current computational approaches. Aiming for rational antibody design from amino acid sequences, we also developed antibody modeling methods. An antibody design based on those knowledges are underway.

Report

(3 results)
  • 2016 Annual Research Report   Final Research Report ( PDF )
  • 2015 Annual Research Report
  • Research Products

    (16 results)

All 2017 2016 Other

All Int'l Joint Research (2 results) Journal Article (4 results) (of which Int'l Joint Research: 3 results,  Peer Reviewed: 4 results,  Acknowledgement Compliant: 4 results) Presentation (10 results) (of which Int'l Joint Research: 1 results)

  • [Int'l Joint Research] Johns Hopkins University(米国)

    • Related Report
      2016 Annual Research Report
  • [Int'l Joint Research] Johns Hopkins University(米国)

    • Related Report
      2015 Annual Research Report
  • [Journal Article] Modeling and docking antibody structures with Rosetta2017

    • Author(s)
      Weitzner BD, Jeliazkov J, Lyskov S, Marze NA, Kuroda D, Frick R, Adolf-Bryfogle J, Biswas N, Dunbrack RL, Gray JJ
    • Journal Title

      Nature Protocols

      Volume: 12 Issue: 2 Pages: 401-416

    • DOI

      10.1038/nprot.2016.180

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Design and Synthesis of Potent and Highly Selective Orexin 1 Receptor Antagonists with a Morphinan Skeleton and Their Pharmacologies2017

    • Author(s)
      Nagase H and Yanagisawa M et al.
    • Journal Title

      J Med Chem

      Volume: 60 Issue: 3 Pages: 1018-1040

    • DOI

      10.1021/acs.jmedchem.6b01418

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Pushing the backbone in protein-protein docking2016

    • Author(s)
      Kuroda D, Gray JJ
    • Journal Title

      Structure

      Volume: 24 Issue: 10 Pages: 1821-1829

    • DOI

      10.1016/j.str.2016.06.025

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Shape complementarity and hydrogen bond preferences in protein-protein interfaces: Implications for antibody modeling and protein-protein docking2016

    • Author(s)
      Kuroda D, Gray JJ
    • Journal Title

      Bioinformatics

      Volume: in press Issue: 16 Pages: 2451-2456

    • DOI

      10.1093/bioinformatics/btw197

    • Related Report
      2016 Annual Research Report 2015 Annual Research Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Presentation] Thermodynamic analysis of the mechanism of peptide recognition by an anti-peptide antibody2017

    • Author(s)
      Kazuhiro Miyanabe, Hiroki Akiba, Jose Caaveiro, Daisuke Kuroda, Kouhei Kuroda
    • Organizer
      日本化学会第97春季年会
    • Place of Presentation
      慶応大学 日吉キャンパス
    • Year and Date
      2017-03-16
    • Related Report
      2016 Annual Research Report
  • [Presentation] MDシミュレーションによる抗HIV中和抗体PG16のCDR-H3における構造揺らぎの解析2017

    • Author(s)
      桐林遼、藤寛子、黒田大祐、齋藤徹、香田次郎、釘宮章光、中野靖久、鷹野優
    • Organizer
      日本化学会第97回春季年会
    • Place of Presentation
      慶応大学 日吉キャンパス
    • Year and Date
      2017-03-16
    • Related Report
      2016 Annual Research Report
  • [Presentation] Molecular dynamics study of the structural stability of CDR-H3 of anti-HIV neutralizing antibody PG162017

    • Author(s)
      Ryo Kiribayashi, Hiroko X. Kondo, Daisuke Kuroda, Toru Saito, Jiro Kohda, Akimitsu Kugimiya1, Yasuhisa Nakano, Yu Takano
    • Organizer
      The 57th Sanibel Symposium
    • Place of Presentation
      米国フロリダ
    • Year and Date
      2017-02-19
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Molecular dynamics study of the structural rigidity of CDR-H3 of anti-HIV neutralizing antibody PG162016

    • Author(s)
      桐林遼、藤寛子、黒田大祐、齋藤徹、香田次郎、釘宮章光、中野靖久、鷹野優
    • Organizer
      第54回日本生物物理学会年会
    • Place of Presentation
      つくば国際会議場
    • Year and Date
      2016-11-25
    • Related Report
      2016 Annual Research Report
  • [Presentation] Energy-based analysis and prediction of peptide-HLA interactions2016

    • Author(s)
      黒田大祐、合田浩明
    • Organizer
      第44回 構造活性相関シンポジウム
    • Place of Presentation
      京都大学
    • Year and Date
      2016-11-16
    • Related Report
      2016 Annual Research Report
  • [Presentation] Molecular dynamics study of the structural rigidity of CDR-H3 of anti-HIV neutralizing antibody PG162016

    • Author(s)
      桐林遼、藤寛子、黒田大祐、齋藤徹、香田次郎、釘宮章光、中野靖久、鷹野優
    • Organizer
      2016年日本化学会中国四国支部大会 香川大会
    • Place of Presentation
      香川大学幸町キャンパス
    • Year and Date
      2016-11-05
    • Related Report
      2016 Annual Research Report
  • [Presentation] 分子動力学シミュレーションによる抗HIV中和抗体PG16のCDR-H3における構造安定性の解析2016

    • Author(s)
      桐林遼、藤寛子、黒田大祐、香田次郎、釘宮章光、中野靖久、鷹野優
    • Organizer
      第16回蛋白質科学会年会
    • Place of Presentation
      福岡国際会議場
    • Year and Date
      2016-06-07
    • Related Report
      2016 Annual Research Report
  • [Presentation] 抗ペプチド抗体による抗原ペプチド構造の認識機構の解明2016

    • Author(s)
      宮鍋一紘、秋葉宏樹、カアベイロホセ、黒田大祐、中木戸誠、新井修、岩成宏子、浜窪隆雄、津本浩平
    • Organizer
      第16回蛋白質科学会年会
    • Place of Presentation
      福岡国際会議場
    • Year and Date
      2016-06-07
    • Related Report
      2016 Annual Research Report
  • [Presentation] On the shape complementarities of adaptive immune systems to pathogens2016

    • Author(s)
      黒田 大祐, 合田 浩明
    • Organizer
      日本蛋白質科学会
    • Place of Presentation
      福岡
    • Year and Date
      2016-06-07
    • Related Report
      2015 Annual Research Report
  • [Presentation] How well can we model peptide-HLA interactions using sequence information alone?2016

    • Author(s)
      黒田 大祐, 合田 浩明
    • Organizer
      日本薬学会
    • Place of Presentation
      横浜
    • Year and Date
      2016-03-26
    • Related Report
      2015 Annual Research Report

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Published: 2015-08-26   Modified: 2022-02-02  

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