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著作: [吉田 達貞]/Lepp Zsolt/Yoshito Kadota/Yurie Satoh/Kohji Itoh/[中馬 寛]/Comparative Analysis of Binding Energy of Chymostatin with Human Cathepsin A and Its Homologous Proteins by Molecular Orbital Calculation/[Journal of Chemical Information and Modeling]

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EID
153259
EOID
1027277
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0
LastModified
2022年1月26日(水) 15:08:17
Operator
三木 ちひろ
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TRUE
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Owner
[副研究部長]/[徳島大学.大学院医歯薬学研究部]
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種別 必須 学術論文(審査論文)
言語 必須 英語
招待 推奨
審査 推奨
カテゴリ 推奨
共著種別 推奨
学究種別 推奨
組織 推奨
著者 必須
  1. 吉田 達貞
    役割 任意
    貢献度 任意
    学籍番号 推奨
  2. (英) Lepp Zsolt
    役割 任意
    貢献度 任意
    学籍番号 推奨
  3. (英) Yoshito Kadota
    役割 任意
    貢献度 任意
    学籍番号 推奨
  4. (英) Yurie Satoh
    役割 任意
    貢献度 任意
    学籍番号 推奨
  5. (英) Kohji Itoh
    役割 任意
    貢献度 任意
    学籍番号 推奨
  6. 中馬 寛
    役割 任意
    貢献度 任意
    学籍番号 推奨
題名 必須

(英) Comparative Analysis of Binding Energy of Chymostatin with Human Cathepsin A and Its Homologous Proteins by Molecular Orbital Calculation
副題 任意
要約 任意

(英) Cathepsin A is a mammalian lysosomal enzyme that catalyzes the hydrolysis of the carboxy-terminal amino acids of polypeptides and also regulates beta-galactosidase and neuraminidase-1 activities through the formation of a multienzymic complex in lysosomes. Human cathepsin A (hCathA), yeast carboxypeptidase (CPY), and wheat carboxypeptidase II (CPW) belong to the alpha/beta-hydrolase fold family. They have structurally similar active-site clefts, but there are small differences in the amino acid residues comprising their active sites that might determine the substrate specificity and sensitivity to microbial inhibitors including chymostatin. To examine the selectivity and binding mechanism of chymostatin as to hCathA, CPY, and CPW at the atomic level, we analyzed the interaction energy between chymostatin and each protein quantitatively by semiempirical molecular orbital calculation AM1 with the continuum solvent model. We predicted the electrostatic repulsion between the P3 cyclic arginine residue of the inhibitor and the Arg344 in the S3 active subsite of hCathA. Genetic conversion of Arg344 of the wild-type hCathA to Ile also caused an increase in its sensitivity to chymostatin, which was correlated with the decrease in the interaction energy calculated with the molecular orbital method. The present results suggest that such molecular calculation should be useful for evaluating the interactions between ligands, including inhibitors and homologous enzymes, in their docking models.
キーワード 推奨
  1. (英) Base Sequence
  2. (英) Carboxypeptidases
  3. (英) Cathepsin A
  4. X線結晶学(X-ray crystallography)
  5. (英) DNA Primers
  6. (英) Humans
  7. (英) Models, Molecular
  8. (英) Oligopeptides
  9. (英) Protein Binding
発行所 推奨
誌名 必須 Journal of Chemical Information and Modeling([アメリカ化学会])
(pISSN: 1549-9596, eISSN: 1549-960X)
ISSN 任意 1549-9596
ISSN: 1549-9596 (pISSN: 1549-9596, eISSN: 1549-960X)
Title: Journal of chemical information and modeling
Title(ISO): J Chem Inf Model
Publisher: American Chemical Society
 (NLM Catalog)   (Scopus)   (CrossRef)  (Scopus information is found. [need login])
巻 必須 46
号 必須 5
頁 必須 2093 2103
都市 任意
年月日 必須 2006年 9月 初日
URL 任意
DOI 任意 10.1021/ci060093p    (→Scopusで検索)
PMID 任意 16995740    (→Scopusで検索)
CRID 任意
WOS 任意 000240701700025
Scopus 任意 2-s2.0-33750299704
評価値 任意
被引用数 任意
指導教員 推奨
備考 任意

  1. (英) Article.Affiliation: Institute of Health Biosciences, The University of Tokushima Graduate School, 1-78 Shomachi, Tokushima 770-8505, Japan.

  2. (英) Article.PublicationTypeList.PublicationType: Journal Article

  3. (英) Article.PublicationTypeList.PublicationType: Research Support, Non-U.S. Gov't

  4. (英) MedlineDate: 2006 Sep-Oct