タイトル | Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance. |
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ジャーナル・号・ページ | ACS Med Chem Lett, Vol. 9, Page 1235-1240, Year 2018 |
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掲載日 | 2018年6月12日 (構造データの登録日) |
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著者 | Tarnchompoo, B. / Chitnumsub, P. / Jaruwat, A. / Shaw, P.J. / Vanichtanankul, J. / Poen, S. / Rattanajak, R. / Wongsombat, C. / Tonsomboon, A. / Decharuangsilp, S. ...Tarnchompoo, B. / Chitnumsub, P. / Jaruwat, A. / Shaw, P.J. / Vanichtanankul, J. / Poen, S. / Rattanajak, R. / Wongsombat, C. / Tonsomboon, A. / Decharuangsilp, S. / Anukunwithaya, T. / Arwon, U. / Kamchonwongpaisan, S. / Yuthavong, Y. |
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リンク | ACS Med Chem Lett / PubMed:30613332 |
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手法 | X線回折 |
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解像度 | 1.85 - 2.6 Å |
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構造データ | PDB-6a2k: Crystal structure of wild type Plasmodium falciparum DHFR-TS complexed with BT1, NADPH, and dUMP 手法: X-RAY DIFFRACTION / 解像度: 2.38 Å PDB-6a2l: Crystal structure of quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum DHFR-TS complexed with BT1, NADPH, and dUMP 手法: X-RAY DIFFRACTION / 解像度: 2.38 Å PDB-6a2m: Crystal structure of wild type Plasmodium falciparum DHFR-TS complexed with BT2, NADPH, and dUMP 手法: X-RAY DIFFRACTION / 解像度: 2.2 Å PDB-6a2n: Crystal structure of quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum DHFR-TS complexed with BT2, NADPH, and dUMP 手法: X-RAY DIFFRACTION / 解像度: 2.45 Å PDB-6a2o: Crystal structure of wild type Plasmodium falciparum DHFR-TS complexed with BT3, NADPH, and dUMP 手法: X-RAY DIFFRACTION / 解像度: 2.35 Å PDB-6a2p: Crystal structure of quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum DHFR-TS complexed with BT3, NADPH, and dUMP 手法: X-RAY DIFFRACTION / 解像度: 2.6 Å PDB-6a7c: Human dihydrofolate reductase complexed with NADPH and BT1 手法: X-RAY DIFFRACTION / 解像度: 2.06 Å PDB-6a7e: Human dihydrofolate reductase complexed with NADPH and BT2 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å |
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化合物 | ChemComp-9QO: 5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine
ChemComp-NAP: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChemComp-9QR: 5-(4-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine
ChemComp-9RR: 5,5'-[propane-1,3-diylbis(oxy-4,1-phenylene)]bis(6-ethylpyrimidine-2,4-diamine)
ChemComp-NDP: NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / NADPH
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由来 | - plasmodium falciparum (マラリア病原虫)
- homo sapiens (ヒト)
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キーワード | OXIDOREDUCTASE / Rossmann fold / Dual-binding Inhibitor / OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex / DHFR / antifolate / inhibitor |
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