1O01
| Human mitochondrial aldehyde dehydrogenase complexed with crotonaldehyde, NAD(H) and Mg2+ | 分子名称: | (2E)-BUT-2-ENAL, 1,2-ETHANEDIOL, Aldehyde dehydrogenase, ... | 著者 | Perez-Miller, S.J, Hurley, T.D. | 登録日 | 2003-02-20 | 公開日 | 2003-06-24 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Coenzyme isomerization is integral to catalysis in aldehyde dehydrogenase Biochemistry, 42, 2003
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1O04
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1NZZ
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4PJZ
| CRYSTAL STRUCTURE OF T4 LYSOZYME-GSS-PEPTIDE IN COMPLEX WITH TEICOPLANIN-A2-2 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-amino-2-deoxy-beta-D-glucopyranose, 8-METHYLNONANOIC ACID, ... | 著者 | Han, S, Le, B.V, Hajare, H, Baxter, R.H.G, Miller, S.J. | 登録日 | 2014-05-13 | 公開日 | 2014-09-10 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | 主引用文献 | X-ray Crystal Structure of Teicoplanin A2-2 Bound to a Catalytic Peptide Sequence via the Carrier Protein Strategy. J.Org.Chem., 79, 2014
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4PK0
| CRYSTAL STRUCTURE OF T4 LYSOZYME-PEPTIDE IN COMPLEX WITH TEICOPLANIN-A2-2 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-amino-2-deoxy-beta-D-glucopyranose, 8-METHYLNONANOIC ACID, ... | 著者 | Han, S, Le, B.V, Hajare, H, Baxter, R.H.G, Miller, S.J. | 登録日 | 2014-05-13 | 公開日 | 2014-09-10 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | X-ray Crystal Structure of Teicoplanin A2-2 Bound to a Catalytic Peptide Sequence via the Carrier Protein Strategy. J.Org.Chem., 79, 2014
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1O02
| Human mitochondrial aldehyde dehydrogenase complexed with NADH in the presence of Mg2+ | 分子名称: | 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Aldehyde dehydrogenase, ... | 著者 | Perez-Miller, S.J, Hurley, T.D. | 登録日 | 2003-02-20 | 公開日 | 2003-06-24 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Coenzyme isomerization is integral to catalysis in aldehyde dehydrogenase Biochemistry, 42, 2003
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1O00
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1NZW
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1NZX
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7L12
| CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 14 | 分子名称: | (5S)-5-{3-[3-(benzyloxy)-5-chlorophenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}pyrimidine-2,4(3H,5H)-dione, 3C-like proteinase | 著者 | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | 登録日 | 2020-12-14 | 公開日 | 2021-03-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations. Acs Cent.Sci., 7, 2021
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7L14
| CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 26 | 分子名称: | 2-{3-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}benzonitrile, 3C-like proteinase | 著者 | Deshmukh, M.G, Ippolito, J.A, Stone, E.A, Jorgensen, W.L, Anderson, K.S. | 登録日 | 2020-12-14 | 公開日 | 2021-03-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations. Acs Cent.Sci., 7, 2021
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7L13
| CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 21 | 分子名称: | (5S)-5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]phenyl}-2-oxo[2H-[1,3'-bipyridine]]-5-yl)pyrimidine-2,4(3H,5H)-dione, 3C-like proteinase | 著者 | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | 登録日 | 2020-12-14 | 公開日 | 2021-03-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.17 Å) | 主引用文献 | Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations. Acs Cent.Sci., 7, 2021
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7L10
| CRYSTAL STRUCTURE OF THE SARS-COV-2 (2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 4 | 分子名称: | 2-[3-(3,5-dichlorophenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile, 3C-like proteinase | 著者 | Deshmukh, M.G, Ippolito, J.A, Stone, E.A, Jorgensen, W.L, Anderson, K.S. | 登録日 | 2020-12-13 | 公開日 | 2021-03-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | 主引用文献 | Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations. Acs Cent.Sci., 7, 2021
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7L11
| CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 5 | 分子名称: | 2-[3-(3-chloro-5-propoxyphenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile, 3C-like proteinase | 著者 | Deshmukh, M.G, Ippolito, J.A, Stone, E.A, Jorgensen, W.L, Anderson, K.S. | 登録日 | 2020-12-14 | 公開日 | 2021-03-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations. Acs Cent.Sci., 7, 2021
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1O05
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8EMM
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7M90
| CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 50 | 分子名称: | 3C-like proteinase, 5-(3-{3-chloro-5-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione | 著者 | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | 登録日 | 2021-03-30 | 公開日 | 2021-06-30 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | 主引用文献 | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease. Structure, 29, 2021
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7M8Y
| CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 15 | 分子名称: | 3C-like proteinase, 5-{3-[3-chloro-5-(2-phenylethoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione | 著者 | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | 登録日 | 2021-03-30 | 公開日 | 2021-06-30 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease. Structure, 29, 2021
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7M8O
| CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 19 | 分子名称: | 3C-like proteinase, 5-(3-{3-chloro-5-[(3-fluorophenyl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione | 著者 | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | 登録日 | 2021-03-30 | 公開日 | 2021-06-30 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.44 Å) | 主引用文献 | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease. Structure, 29, 2021
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7M91
| CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 25 | 分子名称: | 3C-like proteinase, 5-{3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione | 著者 | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | 登録日 | 2021-03-30 | 公開日 | 2021-06-30 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease. Structure, 29, 2021
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7M8M
| CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 11 | 分子名称: | 3C-like proteinase, 5-[3-(3-chloro-5-propoxyphenyl)-2-oxo-2H-[1,3'-bipyridin]-5-yl]pyrimidine-2,4(1H,3H)-dione | 著者 | Deshmukh, M.G, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | 登録日 | 2021-03-30 | 公開日 | 2021-06-30 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease. Structure, 29, 2021
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7M8X
| CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 6 | 分子名称: | 2-{3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}benzonitrile, 3C-like proteinase | 著者 | Deshmukh, M.G, Ippolito, J.A, Stone, E.A, Jorgensen, W.L, Anderson, K.S. | 登録日 | 2021-03-30 | 公開日 | 2021-06-30 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | 主引用文献 | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease. Structure, 29, 2021
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7M8Z
| CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 29 | 分子名称: | 3C-like proteinase, 5-{3-[3-chloro-5-(3-hydroxy-3-methylbutoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione | 著者 | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | 登録日 | 2021-03-30 | 公開日 | 2021-06-30 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease. Structure, 29, 2021
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7M8P
| CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 23 | 分子名称: | 3C-like proteinase, 5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione | 著者 | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | 登録日 | 2021-03-30 | 公開日 | 2021-06-30 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.23 Å) | 主引用文献 | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease. Structure, 29, 2021
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7M8N
| CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 16 | 分子名称: | 3C-like proteinase, 5-(3-{3-chloro-5-[(2-methylphenyl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione | 著者 | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | 登録日 | 2021-03-30 | 公開日 | 2021-06-30 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease. Structure, 29, 2021
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