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7GB8
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BU of 7gb8 by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAN-GHE-83b26c96-14 (Mpro-x10247)
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-methylpyridin-3-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
著者Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.957 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GBK
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BU of 7gbk by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-95b75b4d-2 (Mpro-x10359)
分子名称: 2-(3-hydroxyphenyl)-N-(4-methylpyridin-3-yl)acetamide, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GBA
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BU of 7gba by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ANT-OPE-d972fbad-1 (Mpro-x10296)
分子名称: 1-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}propan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.699 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GBY
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BU of 7gby by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-590ac91e-5 (Mpro-x10473)
分子名称: (2R)-3-cyclopropyl-2-methyl-N-(4-methylpyridin-3-yl)propanamide, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.608 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GBJ
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BU of 7gbj by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-590ac91e-32 (Mpro-x10355)
分子名称: 3C-like proteinase, 7-fluoro-N-[2-(2-methoxyphenoxy)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide, DIMETHYL SULFOXIDE
著者Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.549 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GCB
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BU of 7gcb by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAN-GHE-83b26c96-13 (Mpro-x10565)
分子名称: 2-(3-iodophenyl)-N-(4-methylpyridin-3-yl)acetamide, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.608 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
6ASY
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BU of 6asy by Molmil
BiP-ATP2
分子名称: 78 kDa glucose-regulated protein, ADENOSINE-5'-TRIPHOSPHATE, GLYCEROL, ...
著者Liu, Q, Yang, J, Zong, Y, Columbus, L, Zhou, L.
登録日2017-08-26
公開日2017-12-06
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Conformation transitions of the polypeptide-binding pocket support an active substrate release from Hsp70s.
Nat Commun, 8, 2017
7GC0
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BU of 7gc0 by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-590ac91e-21 (Mpro-x10476)
分子名称: (5R)-N-(4-methylpyridin-3-yl)spiro[2.4]heptane-5-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.579 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GCR
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BU of 7gcr by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with WAR-XCH-72a8c209-5 (Mpro-x10728)
分子名称: 1-[(3R)-3-{(cyclohexylmethyl)[(1r,4R)-4-hydroxycyclohexyl]amino}piperidin-1-yl]ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GCG
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BU of 7gcg by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAN-GHE-83b26c96-21 (Mpro-x10606)
分子名称: 3-chloro-N-(4-methylpyridin-3-yl)benzene-1-sulfonamide, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.887 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GCX
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BU of 7gcx by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-590ac91e-24 (Mpro-x10801)
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-methylpyridin-3-yl)-2-(spiro[2.3]hexan-5-yl)acetamide
著者Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GD5
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BU of 7gd5 by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-d2866bdf-1 (Mpro-x10876)
分子名称: 2-(1H-benzotriazol-1-yl)-N-[4-(dimethylamino)phenyl]-N-[(thiophen-3-yl)methyl]acetamide, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.809 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GD4
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BU of 7gd4 by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-c59291d4-2 (Mpro-x10871)
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}propanamide
著者Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.749 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GB5
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BU of 7gb5 by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-0da5ad92-2 (Mpro-x10201)
分子名称: 2-(3-chlorophenyl)-N-(pyridin-3-yl)acetamide, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.261 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GDA
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BU of 7gda by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with TRY-UNI-2eddb1ff-3 (Mpro-x10900)
分子名称: (2R)-2-(5-chloropyridin-3-yl)-N-(4-methylpyridin-3-yl)propanamide, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.709 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GBL
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BU of 7gbl by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with RAL-MED-2de63afb-1 (Mpro-x10371)
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(3-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyridin-3-yl)acetamide
著者Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (2.16 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GDK
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BU of 7gdk by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDG-MED-0da5ad92-21 (Mpro-x11025)
分子名称: 2-(3-chlorophenyl)-N-(3-methyl-1H-pyrazol-4-yl)acetamide, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.735 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GC1
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BU of 7gc1 by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-590ac91e-25 (Mpro-x10478)
分子名称: 2-[(1S,5R)-bicyclo[3.1.0]hexan-1-yl]-N-(4-methylpyridin-3-yl)acetamide, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
4CDE
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BU of 4cde by Molmil
Human DPP1 in complex with 4-amino-N-((1S)-1-cyano-2-(4-(4- cyanophenyl)phenyl)ethyl)tetrahydropyran-4-carboxamide
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE, CHLORIDE ION, ...
著者Debreczeni, J, Edman, K, Furber, M, Tiden, A, Gardiner, P, Mete, T, Ford, R, Millichip, I, Stein, L, Mather, A, Kinchin, E, Luckhurst, C, Cage, P, Sanghanee, H, Breed, J, Wissler, L.
登録日2013-10-31
公開日2014-03-19
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Cathepsin C Inhibitors: Property Optimization and Identification of a Clinical Candidate.
J.Med.Chem., 57, 2014
7GDR
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BU of 7gdr by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with LOR-NOR-30067bb9-2 (Mpro-x11208)
分子名称: (3-methylphenyl)methyl (3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indole-7-carboxylate, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.661 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GCK
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BU of 7gck by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BAR-COM-0f94fc3d-48 (Mpro-x10638)
分子名称: 2-(6-chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-(4-methylpyridin-3-yl)acetamide, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GE1
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Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-6af13d92-3 (Mpro-x11294)
分子名称: 3C-like proteinase, 5-methoxy-N-[2-(2-methoxyphenoxy)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide, DIMETHYL SULFOXIDE
著者Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.936 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GE6
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BU of 7ge6 by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAG-UCB-a3ef7265-18 (Mpro-x11346)
分子名称: 2-(3,5-dimethylphenyl)-N-(4-methyl-4H-1,2,4-triazol-3-yl)acetamide, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.62 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GB9
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BU of 7gb9 by Molmil
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with JAN-GHE-83b26c96-11 (Mpro-x10248)
分子名称: 2-(4-methylphenyl)-N-(4-methylpyridin-3-yl)acetamide, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
2VD4
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BU of 2vd4 by Molmil
Structure of small-molecule inhibitor of Glmu from Haemophilus influenzae reveals an allosteric binding site
分子名称: 4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide, BIFUNCTIONAL PROTEIN GLMU, MAGNESIUM ION, ...
著者Mochalkin, I, Lightle, S, McDowell, L.
登録日2007-09-28
公開日2008-01-15
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure of a Small-Molecule Inhibitor Complexed with Glmu from Haemophilus Influenzae Reveals an Allosteric Binding Site.
Protein Sci., 17, 2008

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