タイトル | Molecular docking and ligand specificity in fragment-based inhibitor discovery |
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ジャーナル・号・ページ | Nat. Chem. Biol., Vol. 5, Page 358-364, Year 2009 |
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掲載日 | 2009年2月1日 (構造データの登録日) |
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著者 | Chen, Y. / Shoichet, B.K. |
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リンク | Nat. Chem. Biol. / PubMed:19305397 |
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手法 | X線回折 |
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解像度 | 1.31 - 1.8 Å |
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構造データ | PDB-3g2y: CTX-M-9 class A beta-lactamase complexed with compound 1 (GF4) 手法: X-RAY DIFFRACTION / 解像度: 1.31 Å PDB-3g2z: CTX-M-9 class A beta-lactamase complexed with compound 2 (GZ2) 手法: X-RAY DIFFRACTION / 解像度: 1.5 Å PDB-3g30: CTX-M-9 class A beta-lactamase complexed with compound 3 (G30) 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-3g31: CTX-M-9 class A beta-lactamase complexed with compound 4 (GF1) 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-3g32: CTX-M-9 class A beta-lactamase complexed with compound 6 (3G3) 手法: X-RAY DIFFRACTION / 解像度: 1.31 Å PDB-3g34: CTX-M-9 class A beta-lactamase complexed with compound 11 (1CE) 手法: X-RAY DIFFRACTION / 解像度: 1.31 Å PDB-3g35: CTX-M-9 class A beta-lactamase complexed with compound 12 (F13) 手法: X-RAY DIFFRACTION / 解像度: 1.41 Å |
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化合物 | ChemComp-GF4: 4-ethyl-5-methyl-2-(1H-tetrazol-5-yl)-1,2-dihydro-3H-pyrazol-3-one
ChemComp-GZ2: 3-(1H-tetrazol-5-ylamino)cyclohex-2-en-1-one
ChemComp-G30: (1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid
ChemComp-GF1: (2S)-2-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]propanoic acid
ChemComp-3G3: 2-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione
ChemComp-1CE: 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
ChemComp-F13: 3-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide
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由来 | ![](img/tx_bacteria.gif) escherichia coli (大腸菌)
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キーワード | HYDROLASE/HYDROLASE INHIBITOR / CTX-M / beta-lactamase / molecular docking / fragment / inhibitor / Antibiotic resistance / Hydrolase / Plasmid / HYDROLASE-HYDROLASE INHIBITOR COMPLEX |
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