タイトル | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach. |
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ジャーナル・号・ページ | Acs Infect Dis., Vol. 8, Page 296-309, Year 2022 |
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掲載日 | 2020年4月28日 (構造データの登録日) |
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著者 | Charoensutthivarakul, S. / Thomas, S.E. / Curran, A. / Brown, K.P. / Belardinelli, J.M. / Whitehouse, A.J. / Acebron-Garcia-de-Eulate, M. / Sangan, J. / Gramani, S.G. / Jackson, M. ...Charoensutthivarakul, S. / Thomas, S.E. / Curran, A. / Brown, K.P. / Belardinelli, J.M. / Whitehouse, A.J. / Acebron-Garcia-de-Eulate, M. / Sangan, J. / Gramani, S.G. / Jackson, M. / Mendes, V. / Floto, R.A. / Blundell, T.L. / Coyne, A.G. / Abell, C. |
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リンク | Acs Infect Dis. / PubMed:35037462 |
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手法 | X線回折 |
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解像度 | 1.22 - 1.535 Å |
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構造データ | PDB-6yvq: Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in apo form 手法: X-RAY DIFFRACTION / 解像度: 1.48 Å PDB-6yx3: Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with ATP 手法: X-RAY DIFFRACTION / 解像度: 1.22 Å PDB-6yy6: Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with inhibitor 手法: X-RAY DIFFRACTION / 解像度: 1.499 Å PDB-6yy7: Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with inhibitor 手法: X-RAY DIFFRACTION / 解像度: 1.35 Å PDB-6yy8: Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with inhibitor 手法: X-RAY DIFFRACTION / 解像度: 1.3 Å PDB-6yy9: Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with inhibitor 手法: X-RAY DIFFRACTION / 解像度: 1.413 Å PDB-6yya: Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with inhibitor 手法: X-RAY DIFFRACTION / 解像度: 1.41 Å PDB-6yyb: Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with inhibitor 手法: X-RAY DIFFRACTION / 解像度: 1.51 Å PDB-6yyc: Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with inhibitor 手法: X-RAY DIFFRACTION / 解像度: 1.274 Å PDB-6yyd: Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with inhibitor 手法: X-RAY DIFFRACTION / 解像度: 1.387 Å PDB-6z0q: Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with fragment 2 手法: X-RAY DIFFRACTION / 解像度: 1.535 Å PDB-6z0r: Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with fragment 1 手法: X-RAY DIFFRACTION / 解像度: 1.308 Å |
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化合物 | ChemComp-Q0W: 4-azanyl-6-(1-ethylpyrazol-4-yl)pyrimidine-5-carbonitrile
ChemComp-Q0T: ethyl 2-[4-(6-azanyl-5-cyano-pyrimidin-4-yl)pyrazol-1-yl]ethanoate
ChemComp-Q0N: 4-azanyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
ChemComp-Q0E: 4-azanyl-6-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
ChemComp-PZK: 4-azanyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
ChemComp-Q0Q: 4-azanyl-6-[1-[(1~{R})-1-phenylethyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
ChemComp-Q0Z: 5-chloranyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-amine
ChemComp-Q0H: 4-azanyl-6-[1-[[3,4-bis(fluoranyl)phenyl]methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
ChemComp-Q4K: ethyl (2~{S},3~{R})-3-(5-bromanylpyridin-2-yl)-2-fluoranyl-3-oxidanyl-propanoate
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由来 | mycobacteroides abscessus (strain atcc 19977 / dsm 44196 / cip 104536 / jcm 13569 / nctc 13031 / tmc 1543) (バクテリア) mycobacteroides abscessus atcc 19977 (バクテリア)
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キーワード | LIGASE / SAICAR synthetase / Phosphoribosylaminoimidazole-succinocarboxamide synthase / PurC / Purine Biosynthesis |
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