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BU of 8aiq by Molmil

Mpro of SARS COV-2 in complex with the MG-87 inhibitor
分子名称:	CHLORIDE ION, Replicase polyprotein 1ab, ~{tert}-butyl ~{N}-[1-[(2~{S})-1-[[(2~{S},3~{R})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
著者	El Kilani, H, Hilgenfeld, R.
登録日	2022-07-27
公開日	2023-08-16
最終更新日	2024-10-09
実験手法	X-RAY DIFFRACTION (2.19 Å)
主引用文献	Main Protease SARS-COV-2 in complex with the inhibitor MG-87 To Be Published

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BU of 8aiv by Molmil

Mpro of SARS COV-2 in complex with the MG-100 inhibitor
分子名称:	3C-like proteinase nsp5, CHLORIDE ION, tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
著者	El Kilani, H, Hilgenfeld, R.
登録日	2022-07-27
公開日	2023-08-16
実験手法	X-RAY DIFFRACTION (2.6 Å)
主引用文献	Main Protease SARS-COV-2 in complex with the inhibitor MG-100 To Be Published

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BU of 8aiu by Molmil

Mpro of SARS COV-2 in complex with the MG-97 inhibitor
分子名称:	3C-like proteinase nsp5, CHLORIDE ION, tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
著者	El Kilani, H, Hilgenfeld, R.
登録日	2022-07-27
公開日	2023-08-16
最終更新日	2024-10-09
実験手法	X-RAY DIFFRACTION (1.997 Å)
主引用文献	Main Protease SARS-COV-2 in complex with the inhibitor MG-97 To Be Published

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BU of 8aj0 by Molmil

Mpro of SARS COV-2 in complex with the RK-90 inhibitor
分子名称:	(2R,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxidanylidene-3-(3-phenylpropanoylamino)pyridin-1-yl]propanoyl]amino]-N-methyl-2-oxidanyl-4-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butanamide, 3C-like proteinase nsp5, CHLORIDE ION, ...
著者	El Kilani, H, Hilgenfeld, R.
登録日	2022-07-27
公開日	2023-08-16
実験手法	X-RAY DIFFRACTION (2.519 Å)
主引用文献	Main Protease SARS-COV-2 in complex with the inhibitor RK-90 To Be Published

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BU of 8aiz by Molmil

Mpro of SARS-CoV-2 in complex with the RK-68 inhibitor
分子名称:	(2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[2-oxidanylidene-3-(2-phenylethanoylamino)pyridin-1-yl]propanoyl]amino]-~{N}-methyl-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butanamide, CHLORIDE ION, Replicase polyprotein 1ab
著者	El Kilani, H, Hilgenfeld, R.
登録日	2022-07-27
公開日	2023-08-16
実験手法	X-RAY DIFFRACTION (1.992 Å)
主引用文献	Main Protease SARS-CoV-2 in complex with the inhibitor RK-68 To Be Published

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BU of 8aj1 by Molmil

SARS-CoV-2 Mpro in Complex with RK-107
分子名称:	(2R,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxidanylidene-3-(phenylcarbamoylamino)pyridin-1-yl]propanoyl]amino]-N-methyl-2-oxidanyl-4-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butanamide, 3C-like proteinase nsp5
著者	El Kilani, H, Hilgenfeld, R.
登録日	2022-07-27
公開日	2024-09-11
最終更新日	2024-09-18
実験手法	X-RAY DIFFRACTION (2.6 Å)
主引用文献	SARS-CoV-2 Mpro in Complex with RK-107 To Be Published

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BU of 8c9l by Molmil

Crystal structure of SARS-CoV-2 Mpro-S144A mutant, free enzyme
分子名称:	3C-like proteinase nsp5
著者	El Kilani, H, Ibrahim, M, Hilgenfeld, R.
登録日	2023-01-23
公開日	2024-02-07
実験手法	X-RAY DIFFRACTION (1.7 Å)
主引用文献	Crystal structure of SARS-CoV-2 Mpro-S144A mutant, free enzyme To Be Published

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BU of 8c9u by Molmil

Crystal structure of SARS-CoV-2 Mpro-Q189K mutant in complex with nirmatrelvir
分子名称:	(1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, Non-structural protein 11
著者	El Kilani, H, Hilgenfeld, R.
登録日	2023-01-23
公開日	2024-08-07
最終更新日	2024-09-18
実験手法	X-RAY DIFFRACTION (1.75 Å)
主引用文献	Crystal structure of SARS-CoV-2 Mpro-Q189K mutant in complex with nirmatrelvir To Be Published

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BU of 8ca8 by Molmil

Crystal structure of SARS-CoV-2 Mpro-H172Y mutant, free enzyme
分子名称:	3C-like proteinase nsp5, CHLORIDE ION
著者	El Kilani, H, Ibrahim, M, Hilgenfeld, R.
登録日	2023-01-24
公開日	2024-08-07
最終更新日	2024-09-18
実験手法	X-RAY DIFFRACTION (2 Å)
主引用文献	Crystal structure of SARS-CoV-2 Mpro-H172Y mutant, free enzyme To Be Published

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BU of 8caj by Molmil

Crystal structure of SARS-CoV-2 Mpro-E166V mutant in complex with 13b-K
分子名称:	Non-structural protein 11, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
著者	El Kilani, H, Hilgenfeld, R.
登録日	2023-01-24
公開日	2024-08-07
実験手法	X-RAY DIFFRACTION (2.2 Å)
主引用文献	Crystal structure of SARS-CoV-2 Mpro-E166V mutant in complex with 13b-K To Be Published

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BU of 8c9q by Molmil

Crystal structure of SARS-CoV-2 Mpro-Q189K mutant in complex with 13b-K
分子名称:	Non-structural protein 11, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
著者	El Kilani, H, Hilgenfeld, R.
登録日	2023-01-23
公開日	2024-08-07
実験手法	X-RAY DIFFRACTION (1.86 Å)
主引用文献	Crystal structure of SARS-CoV-2 Mpro-Q189K mutant in complex with 13b-K To Be Published

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BU of 8ca6 by Molmil

Crystal structure of SARS-CoV-2 Mpro-Q189K mutant, free enzyme
分子名称:	Non-structural protein 11
著者	El Kilani, H, Hilgenfeld, R.
登録日	2023-01-24
公開日	2024-08-07
実験手法	X-RAY DIFFRACTION (1.92 Å)
主引用文献	Crystal structure of SARS-CoV-2 Mpro-Q189K mutant, free enzyme To Be Published

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BU of 8c9p by Molmil

Crystal structure of SARS-CoV-2 Mpro-E166V mutant, free enzyme
分子名称:	3C-like proteinase nsp5
著者	El Kilani, H, Ibrahim, M, Hilgenfeld, R.
登録日	2023-01-23
公開日	2024-08-07
実験手法	X-RAY DIFFRACTION (2 Å)
主引用文献	Crystal structure of SARS-CoV-2 Mpro-A166V mutant, free enzyme To Be Published

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BU of 7z0p by Molmil

SARS-COV2 Main Protease in complex with inhibitor MG-131
分子名称:	(1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, SODIUM ION
著者	El Kilani, H, Hilgenfeld, R.
登録日	2022-02-23
公開日	2022-04-27
最終更新日	2024-09-18
実験手法	X-RAY DIFFRACTION (2.52 Å)
主引用文献	From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease. Molecules, 27, 2022

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BU of 7ql8 by Molmil

SARS-COV2 Main Protease in complex with inhibitor MG78
分子名称:	(1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION, ...
著者	El Kilani, H, Hilgenfeld, R.
登録日	2021-12-19
公開日	2022-04-27
最終更新日	2024-09-18
実験手法	X-RAY DIFFRACTION (1.807 Å)
主引用文献	From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease. Molecules, 27, 2022

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BU of 7qub by Molmil

EV-A71-3Cpro in complex with inhibitor MG78
分子名称:	(1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, Protease 3C, SODIUM ION
著者	El Kilani, H, Hilgenfeld, R.
登録日	2022-01-17
公開日	2022-04-27
最終更新日	2024-01-31
実験手法	X-RAY DIFFRACTION (2.07 Å)
主引用文献	From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease. Molecules, 27, 2022

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BU of 8c9o by Molmil

Crystal structure of SARS-CoV-2 Mpro-S144A mutant in complex with 13b-K
分子名称:	3C-like proteinase nsp5, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
著者	Ibrahim, M, El Kilani, H, Hilgenfeld, R.
登録日	2023-01-23
公開日	2024-02-07
実験手法	X-RAY DIFFRACTION (1.69 Å)
主引用文献	Crystal structure of SARS-CoV-2 Mpro_S144A mutant in complex with 13b-K To Be Published

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BU of 8cac by Molmil

Crystal structure of SARS-CoV-2 Mpro-H172Y mutant in complex with 13b-K
分子名称:	3C-like proteinase nsp5, CHLORIDE ION, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
著者	Ibrahim, M, El Kilani, H, Hilgenfeld, R.
登録日	2023-01-24
公開日	2024-08-07
最終更新日	2024-10-09
実験手法	X-RAY DIFFRACTION (2.13 Å)
主引用文献	Crystal structure of SARS-CoV-2 Mpro-H172Y mutant in complex with 13b-K To Be Published

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BU of 7quw by Molmil

CVB3-3Cpro in complex with inhibitor MG-78
分子名称:	(1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, Protease 3C
著者	Zhang, L, Hilgenfeld, R.
登録日	2022-01-19
公開日	2022-03-09
最終更新日	2024-01-31
実験手法	X-RAY DIFFRACTION (1.65 Å)
主引用文献	From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease. Molecules, 27, 2022

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