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6TVG
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BU of 6tvg by Molmil
Human CD73 (ecto 5'-nucleotidase) in complex with AMPCP in the open state
分子名称: 5'-nucleotidase, ecto (CD73), isoform CRA_a, ...
著者Scaletti, E, Strater, N.
登録日2020-01-09
公開日2020-02-26
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes.
J.Med.Chem., 63, 2020
6TWA
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BU of 6twa by Molmil
Human CD73 (ecto 5'-nucleotidase) in complex with PSB12646 (an AOPCP derivative, compound 20 in publication) in the closed state
分子名称: 5'-nucleotidase, CALCIUM ION, ZINC ION, ...
著者Pippel, J, Strater, N.
登録日2020-01-12
公開日2020-02-19
最終更新日2020-04-08
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes.
J.Med.Chem., 63, 2020
6TWF
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BU of 6twf by Molmil
Human CD73 (ecto 5'-nucleotidase) in complex with PSB12604 (an AOPCP derivative, compound 21 in publication) in the closed state
分子名称: 5'-nucleotidase, CALCIUM ION, ZINC ION, ...
著者Pippel, J, Strater, N.
登録日2020-01-13
公開日2020-02-19
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes.
J.Med.Chem., 63, 2020
6TW0
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BU of 6tw0 by Molmil
Human CD73 (ecto 5'-nucleotidase) in complex with PSB12690 (an AOPCP derivative, compound 10 in publication) in the closed state
分子名称: 5'-nucleotidase, ZINC ION, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
著者Pippel, J, Strater, N.
登録日2020-01-10
公開日2020-02-19
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes.
J.Med.Chem., 63, 2020
6TVX
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BU of 6tvx by Molmil
Human CD73 (ecto 5'-nucleotidase) in complex with PSB12676 (an AOPCP derivative, compound 9 in paper) in the closed state
分子名称: 5'-nucleotidase, ZINC ION, [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
著者Pippel, J, Strater, N.
登録日2020-01-10
公開日2020-02-19
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes.
J.Med.Chem., 63, 2020
6TVE
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BU of 6tve by Molmil
Unliganded human CD73 (5'-nucleotidase) in the open state
分子名称: 5'-nucleotidase, CALCIUM ION, DIMETHYL SULFOXIDE, ...
著者Scaletti, E, Strater, N.
登録日2020-01-09
公開日2020-02-19
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes.
J.Med.Chem., 63, 2020
7QGM
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BU of 7qgm by Molmil
Human CD73 (ecto 5'-nucleotidase) in complex with MRS4598 (a 3-methyl-CMPCP derivative, compound 16 in paper) in the closed state (crystal form III)
分子名称: 5'-nucleotidase, CALCIUM ION, ZINC ION, ...
著者Strater, N.
登録日2021-12-08
公開日2022-02-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Structure-Activity Relationship of 3-Methylcytidine-5'-alpha , beta-methylenediphosphates as CD73 Inhibitors.
J.Med.Chem., 65, 2022
7QGA
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BU of 7qga by Molmil
Human CD73 (ecto 5'-nucleotidase) in complex with MRS4598 (a 3-methyl-CMPCP derivative, compound 16 in paper) in the open state
分子名称: 5'-nucleotidase, CALCIUM ION, TETRAETHYLENE GLYCOL, ...
著者Strater, N.
登録日2021-12-07
公開日2022-02-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Structure-Activity Relationship of 3-Methylcytidine-5'-alpha , beta-methylenediphosphates as CD73 Inhibitors.
J.Med.Chem., 65, 2022
7QGO
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BU of 7qgo by Molmil
Human CD73 (ecto 5'-nucleotidase) in complex with MRS4602 (a 3-methyl-CMPCP derivative, compound 21 in paper) in the closed state (crystal form III)
分子名称: 5'-nucleotidase, ZINC ION, [[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-[(4-methoxycarbonylphenyl)methoxyimino]-3-methyl-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
著者Strater, N.
登録日2021-12-09
公開日2022-02-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.206 Å)
主引用文献Structure-Activity Relationship of 3-Methylcytidine-5'-alpha , beta-methylenediphosphates as CD73 Inhibitors.
J.Med.Chem., 65, 2022
7QGL
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BU of 7qgl by Molmil
Human CD73 (ecto 5'-nucleotidase) in complex with MRS4602 (a 3-methyl-CMPCP derivative, compound 21 in paper) in the open state
分子名称: 5'-nucleotidase, CALCIUM ION, PENTAETHYLENE GLYCOL, ...
著者Strater, N.
登録日2021-12-08
公開日2022-02-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Structure-Activity Relationship of 3-Methylcytidine-5'-alpha , beta-methylenediphosphates as CD73 Inhibitors.
J.Med.Chem., 65, 2022
7E18
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BU of 7e18 by Molmil
Crystal structure of SAR-CoV-2 3CL protease complex with inhibitor YH-53
分子名称: 1,2-ETHANEDIOL, N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1H-indole-2-carboxamide, Replicase polyprotein 1ab
著者Senda, M, Konno, S, Hayashi, Y, Senda, T.
登録日2021-02-01
公開日2021-06-23
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献3CL Protease Inhibitors with an Electrophilic Arylketone Moiety as Anti-SARS-CoV-2 Agents.
J.Med.Chem., 65, 2022
7E19
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BU of 7e19 by Molmil
Crystal structure of SAR-CoV-2 3CL protease complex with inhibitor SH-5
分子名称: (phenylmethyl) N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate, 3C-like proteinase
著者Senda, M, Konno, S, Hayashi, Y, Senda, T.
登録日2021-02-01
公開日2021-06-23
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献3CL Protease Inhibitors with an Electrophilic Arylketone Moiety as Anti-SARS-CoV-2 Agents.
J.Med.Chem., 65, 2022
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