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6XZ8
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BU of 6xz8 by Molmil
Structure of aldosterone synthase (CYP11B2) in complex with N-[(1R)-1-[5-(6-chloro-1,1-dimethyl-3-oxo-isoindolin-2-yl)-3-pyridyl]ethyl]methanesulfonamide
分子名称: Cytochrome P450 11B2, mitochondrial, HEME C, ...
著者Kuglstatter, A, Joseph, C, Benz, J.
登録日2020-02-03
公開日2020-06-24
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Discovery of 3-Pyridyl Isoindolin-1-one Derivatives as Potent, Selective, and Orally Active Aldosterone Synthase (CYP11B2) Inhibitors.
J.Med.Chem., 63, 2020
6XZ9
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BU of 6xz9 by Molmil
Structure of aldosterone synthase (CYP11B2) in complex with 5-chloro-3,3-dimethyl-2-[5-[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]oxy-3-pyridyl]isoindolin-1-one
分子名称: 5-chloranyl-3,3-dimethyl-2-[5-[1-(1-methylpyrazol-4-yl)carbonylazetidin-3-yl]oxypyridin-3-yl]isoindol-1-one, Cytochrome P450 11B2, mitochondrial, ...
著者Kuglstatter, A, Joseph, C, Benz, J.
登録日2020-02-03
公開日2020-06-24
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.77 Å)
主引用文献Discovery of 3-Pyridyl Isoindolin-1-one Derivatives as Potent, Selective, and Orally Active Aldosterone Synthase (CYP11B2) Inhibitors.
J.Med.Chem., 63, 2020
5T7D
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BU of 5t7d by Molmil
Crystal structure of Streptomyces hygroscopicus bialaphos resistance (BAR) protein in complex with acetyl coenzyme A
分子名称: ACETATE ION, ACETYL COENZYME *A, Phosphinothricin N-acetyltransferase
著者Christ, B, Weng, J.K.
登録日2016-09-04
公開日2017-06-07
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Non-specific activities of the major herbicide-resistance gene BAR.
Nat Plants, 3, 2017
5T7E
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BU of 5t7e by Molmil
Crystal structure of Streptomyces hygroscopicus Bialaphos Resistance (BAR) protein in complex with Coenzyme A and L-phosphinothricin
分子名称: COENZYME A, PHOSPHINOTHRICIN, Phosphinothricin N-acetyltransferase, ...
著者Christ, B, Weng, J.K.
登録日2016-09-04
公開日2017-06-07
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Non-specific activities of the major herbicide-resistance gene BAR.
Nat Plants, 3, 2017
7FEH
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BU of 7feh by Molmil
Crystal structure of human DDR1 in complex with CH5541127
分子名称: Epithelial discoidin domain-containing receptor 1, N-[(5-chloranyl-2-ethylsulfonyl-phenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyloxy)benzamide, NITRATE ION
著者Fukami, T.A, Kadono, S, Matsuura, T.
登録日2021-07-20
公開日2022-07-27
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献Novel potent and highly selective DDR1 inhibitors from integrated lead finding
Medicinal Chemistry Research, 32, 2023
5SAV
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BU of 5sav by Molmil
DDR1, N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide, 1.760A, P212121, Rfree=23.5%
分子名称: Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-(2-{3-[(2-aminopyrimidin-5-yl)oxy]phenyl}ethyl)-3-(trifluoromethoxy)benzamide
著者Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G.
登録日2021-06-22
公開日2022-06-29
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Crystal Structure of a DDR1 complex
To be published
5SAY
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BU of 5say by Molmil
DDR1, N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide, 2.190A, P1211, Rfree=27.7%
分子名称: Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-(2-{3-[(2-aminopyrimidin-5-yl)oxy]phenyl}ethyl)-3-(trifluoromethoxy)benzamide
著者Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G.
登録日2021-06-22
公開日2022-06-29
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.19 Å)
主引用文献Crystal Structure of a DDR1 complex
To be published
5SB2
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BU of 5sb2 by Molmil
DDR1, 3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide, 1.600A, P212121, Rfree=23.2%
分子名称: 3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide, Epithelial discoidin domain-containing receptor 1, IODIDE ION
著者Stihle, M, Richter, H, Benz, J, Kocer, B, Hochstrasser, R, Rudolph, M.G.
登録日2021-06-22
公開日2022-06-29
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Crystal Structure of a DDR1 complex
To be published
5SB1
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BU of 5sb1 by Molmil
DDR1, 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide, 1.530A, P212121, Rfree=21.4%
分子名称: 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide, Epithelial discoidin domain-containing receptor 1, SULFATE ION
著者Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G.
登録日2021-06-22
公開日2022-06-29
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献Crystal Structure of a DDR1 complex
To be published
5SAU
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BU of 5sau by Molmil
DDR1, 3-[2-(6-aminopyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide, 1.800A, P212121, Rfree=23.1%
分子名称: 3-[(6-aminopyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide, Epithelial discoidin domain-containing receptor 1, MALONATE ION
著者Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G.
登録日2021-06-22
公開日2022-06-29
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystal Structure of a DDR1 complex
To be published
5SAZ
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BU of 5saz by Molmil
DDR1, 3-chloro-N-[4-chloro-3-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-4-(2-hydroxyethylamino)benzamide, 1.802A, P212121, Rfree=22.2%
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-chloro-5-{3-chloro-4-[(2-hydroxyethyl)amino]benzamido}-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide, CHLORIDE ION, ...
著者Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G.
登録日2021-06-22
公開日2022-06-29
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystal Structure of a DDR1 complex
To be published
5SAX
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BU of 5sax by Molmil
DDR1, 2-[3-(2-pyridin-3-ylethynyl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide, 1.902A, second P212121 form, Rfree=25.4%, second form
分子名称: 2-{3-[(pyridin-3-yl)ethynyl]phenyl}-N-[3-(trifluoromethyl)phenyl]acetamide, Epithelial discoidin domain-containing receptor 1, IODIDE ION
著者Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G.
登録日2021-06-22
公開日2022-06-29
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.902 Å)
主引用文献Crystal Structure of a DDR1 complex
To be published
5SAW
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BU of 5saw by Molmil
DDR1, 2-[3-(2-pyridin-3-ylethynyl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide, 1.601A, P212121, Rfree=22.6%
分子名称: 2-{3-[(pyridin-3-yl)ethynyl]phenyl}-N-[3-(trifluoromethyl)phenyl]acetamide, Epithelial discoidin domain-containing receptor 1, IODIDE ION
著者Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G.
登録日2021-06-22
公開日2022-06-29
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.601 Å)
主引用文献Crystal Structure of a DDR1 complex
To be published
5SB0
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BU of 5sb0 by Molmil
DDR1, N-[[2-(2-pyridin-3-yloxyethyl)cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide, 1.970A, P212121, Rfree=25.6%
分子名称: CHLORIDE ION, Epithelial discoidin domain-containing receptor 1, IODIDE ION, ...
著者Stihle, M, Richter, H, Benz, J, Hochstrasser, R, Rudolph, M.G.
登録日2021-06-22
公開日2022-06-29
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Crystal Structure of a DDR1 complex
To be published
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