タイトル | Structure-Guided Drug Design of 6-Substituted Adenosine Analogues as Potent Inhibitors of Mycobacterium tuberculosis Adenosine Kinase. |
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ジャーナル・号・ページ | J. Med. Chem., Vol. 62, Page 4483-4499, Year 2019 |
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掲載日 | 2018年1月17日 (構造データの登録日) |
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著者 | Crespo, R.A. / Dang, Q. / Zhou, N.E. / Guthrie, L.M. / Snavely, T.C. / Dong, W. / Loesch, K.A. / Suzuki, T. / You, L. / Wang, W. ...Crespo, R.A. / Dang, Q. / Zhou, N.E. / Guthrie, L.M. / Snavely, T.C. / Dong, W. / Loesch, K.A. / Suzuki, T. / You, L. / Wang, W. / O'Malley, T. / Parish, T. / Olsen, D.B. / Sacchettini, J.C. |
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リンク | J. Med. Chem. / PubMed:31002508 |
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手法 | X線回折 |
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解像度 | 1.7 - 2.23 Å |
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構造データ | PDB-6c67: Mycobacterium tuberculosis adenosine kinase bound to iodotubercidin 手法: X-RAY DIFFRACTION / 解像度: 2.11 Å PDB-6c9n: Mycobacterium tuberculosis adenosine kinase bound to sangivamycin 手法: X-RAY DIFFRACTION / 解像度: 2.1 Å PDB-6c9p: Mycobacterium tuberculosis adenosine kinase bound to 6-methylmercaptopurine riboside 手法: X-RAY DIFFRACTION / 解像度: 2 Å PDB-6c9q: Mycobacterium tuberculosis adenosine kinase bound to 5'-aminoadenosine 手法: X-RAY DIFFRACTION / 解像度: 1.95 Å PDB-6c9r: Mycobacterium tuberculosis adenosine kinase bound to (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(thiophen-3-yl)-9H-purin-9-yl)tetrahydrofuran-3,4-diol 手法: X-RAY DIFFRACTION / 解像度: 2.1 Å PDB-6c9s: Mycobacterium tuberculosis adenosine kinase bound to (2R,3R,4S,5R)-2-(6-([1,1'-biphenyl]-4-ylethynyl)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol 手法: X-RAY DIFFRACTION / 解像度: 2.23 Å PDB-6c9v: Mycobacterium tuberculosis adenosine kinase bound to (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(4-phenylpiperazin-1-yl)-9H-purin-9-yl)tetrahydrofuran-3,4-diol 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å |
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化合物 | ChemComp-5ID: (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL / 5-ヨ-ドツベルシジン
ChemComp-ERJ: 9-beta-D-ribofuranosyl-6-(thiophen-3-yl)-9H-purine
ChemComp-ERP: 6-[([1,1'-biphenyl]-4-yl)ethynyl]-9-beta-D-ribofuranosyl-9H-purine
ChemComp-ERS: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)-9H-purin-9-yl]tetrahydrofuran-3,4-diol
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由来 | - mycobacterium tuberculosis (strain atcc 25618 / h37rv) (結核菌)
- mycobacterium tuberculosis (結核菌)
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キーワード | TRANSFERASE/TRANSFERASE INHIBITOR / Nucleoside analog / Complex / Inhibitor / Structural Genomics / PSI-2 / Protein Structure Initiative / TB Structural Genomics Consortium / TBSGC / TRANSFERASE-TRANSFERASE INHIBITOR complex |
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