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PDB: 966 件
8V7U
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BU of 8v7u by Molmil
PanDDA analysis -- Crystal Structure of Zika virus NS3 Helicase in complex with Z729726784
分子名称: 1,2-ETHANEDIOL, 2-cyclopentyl-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide, DIMETHYL SULFOXIDE, ...
著者Godoy, A.S, Noske, G.D, Fairhead, M, Lithgo, R.M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Mesquita, N.C.M.R, Oliva, G, Fearon, D, Walsh, M.A, von Delft, F.
登録日2023-12-04
公開日2023-12-20
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献PanDDA analysis -- Crystal Structure of Zika virus NS3 Helicase in complex with Z729726784
To Be Published
8CNX
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Structure of Enterovirus D68 3C protease
分子名称: Protease 3C
著者Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Fearon, D, Walsh, M.A, von Delft, F.
登録日2023-02-24
公開日2023-04-05
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Structure of EV D68 3C protease
To Be Published
8CNY
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Structure of Enterovirus A71 3C protease
分子名称: Protease 3C
著者Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Fearon, D, Walsh, M.A, von Delft, F.
登録日2023-02-24
公開日2023-04-05
最終更新日2024-07-03
実験手法X-RAY DIFFRACTION (1.51 Å)
主引用文献Structure of EV D68 3C protease - to be published
To Be Published
8CO8
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BU of 8co8 by Molmil
Structure of West Nile Virus NS2B-NS3 protease
分子名称: Serine protease subunit NS2B,Serine protease/Helicase NS3
著者Fairhead, M, Godoy, A.S, Koekemoer, L, Balcomb, B.H, Lithgo, R.M, Aschenbrenner, J.C, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Fearon, D, Walsh, M.A, von Delft, F.
登録日2023-02-27
公開日2023-09-06
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Structure of West Nile Virus NS2B-NS3 protease - to be published
To Be Published
8POA
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BU of 8poa by Molmil
Structure of Coxsackievirus A16 (G-10) 2A protease
分子名称: GLYCEROL, Protease 2A, ZINC ION
著者Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Thompson, W, Wild, C, Fearon, D, Walsh, M.A, von Delft, F.
登録日2023-07-04
公開日2023-08-02
最終更新日2024-07-03
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Structure of EV A71 2A protease - to be published
To Be Published
8PN6
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BU of 8pn6 by Molmil
Crystal Structure of co-expressed NS2B-NS3 Protease from Zika Virus
分子名称: Genome polyprotein, Serine protease subunit NS2B
著者Ni, X, Fairhead, M, Balcomb, B.H, Aschenbrenner, J.C, Ferreira, L.M, Godoy, A.S, Lithgo, R.M, MacLean, E.M, Marples, P.G, Thompson, W, Tomlinson, C.W.E, Szommer, T, Wild, C, Wright, N.D, Koekemoer, L, Fearon, D, Walsh, M.A, von Delft, F.
登録日2023-06-29
公開日2023-08-16
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献Crystal Structure of co-expressed NS2B-NS3 Protease from Zika Virus
To Be Published
3V3M
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BU of 3v3m by Molmil
Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) 3CL Protease in Complex with N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide inhibitor.
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
著者Jacobs, J, Grum-Tokars, V, Zhou, Y, Turlington, M, Saldanha, S.A, Chase, P, Eggler, A, Dawson, E.S, Baez-Santos, Y.M, Tomar, S, Mielech, A.M, Baker, S.C, Lindsley, C.W, Hodder, P, Mesecar, A, Stauffer, S.R.
登録日2011-12-13
公開日2013-01-16
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Discovery, Synthesis, And Structure-Based Optimization of a Series of N-(tert-Butyl)-2-(N-arylamido)-2-(pyridin-3-yl) Acetamides (ML188) as Potent Noncovalent Small Molecule Inhibitors of the Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) 3CL Protease.
J.Med.Chem., 56, 2013
8UM3
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PanDDA analysis -- Crystal Structure of Zika virus NS3 Helicase in complex with Z203039992
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 6-chlorotetrazolo[1,5-b]pyridazine, ...
著者Godoy, A.S, Noske, G.D, Fairhead, M, Lithgo, R.M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Mesquita, N.C.M.R, Oliva, G, Fearon, D, Walsh, M.A, von Delft, F.
登録日2023-10-17
公開日2023-11-01
実験手法X-RAY DIFFRACTION (1.925 Å)
主引用文献PanDDA analysis -- Crystal Structure of Zika virus NS3 Helicase in complex with Z203039992
To Be Published
8R5J
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Crystal structure of MERS-CoV main protease
分子名称: Non-structural protein 11
著者Balcomb, B.H, Fairhead, M, Koekemoer, L, Lithgo, R.M, Aschenbrenner, J.C, Chandran, A.V, Godoy, A.S, Lukacik, P, Marples, P.G, Mazzorana, M, Ni, X, Strain-Damerell, C, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Fearon, D, Walsh, M.A, von Delft, F.
登録日2023-11-16
公開日2023-12-06
実験手法X-RAY DIFFRACTION (1.898 Å)
主引用文献Crystal structure of MERS-CoV main protease
To Be Published
7GMK
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BU of 7gmk 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 PET-UNK-d899bab6-1 (Mpro-P2201)
分子名称: 2-(3-chlorophenyl)-N-[6-(dimethylamino)isoquinolin-4-yl]acetamide, 3C-like proteinase, CHLORIDE ION, ...
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 (1.845 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GQL
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PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z53833304
分子名称: 1-ethyl-1H-benzimidazole, Protease 3C
著者Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Thompson, W, Wild, C, Fearon, D, Walsh, M.A, von Delft, F.
登録日2023-08-24
公開日2023-11-29
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献PanDDA analysis group deposition
To Be Published
7GQK
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PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z635046794
分子名称: DIMETHYL SULFOXIDE, Protease 3C, [4-(hydroxymethyl)piperidin-1-yl](phenyl)methanone
著者Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Thompson, W, Wild, C, Fearon, D, Walsh, M.A, von Delft, F.
登録日2023-08-24
公開日2023-11-29
実験手法X-RAY DIFFRACTION (1.41 Å)
主引用文献PanDDA analysis group deposition
To Be Published
7GQN
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PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z1201621250
分子名称: 5-iodo-1H-imidazole, Protease 3C
著者Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Thompson, W, Wild, C, Fearon, D, Walsh, M.A, von Delft, F.
登録日2023-08-24
公開日2023-11-29
実験手法X-RAY DIFFRACTION (1.44 Å)
主引用文献PanDDA analysis group deposition
To Be Published
7GMW
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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 MAT-POS-e119ab4f-1 (Mpro-P2224)
分子名称: (4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ...
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 (1.826 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GNX
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PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z1082839290
分子名称: DIMETHYL SULFOXIDE, N-cyclopentyloxane-4-sulfonamide, Protease 3C
著者Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Thompson, W, Wild, C, Fearon, D, Walsh, M.A, von Delft, F.
登録日2023-08-24
公開日2023-11-29
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献PanDDA analysis group deposition
To Be Published
7GNJ
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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-976a33d5-1 (Mpro-P2724)
分子名称: 1-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylcyclopropane-1-carboxamide, 3C-like proteinase, CHLORIDE ION, ...
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2023-11-29
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GPG
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PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z802540802
分子名称: 2-ethyl-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one, DIMETHYL SULFOXIDE, Protease 3C
著者Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Thompson, W, Wild, C, Fearon, D, Walsh, M.A, von Delft, F.
登録日2023-08-24
公開日2023-11-29
実験手法X-RAY DIFFRACTION (1.31 Å)
主引用文献PanDDA analysis group deposition
To Be Published
7GNY
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PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z1102357527
分子名称: DIMETHYL SULFOXIDE, N-[(3R)-6-oxopiperidin-3-yl]-1,3-thiazole-4-carboxamide, Protease 3C
著者Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Thompson, W, Wild, C, Fearon, D, Walsh, M.A, von Delft, F.
登録日2023-08-24
公開日2023-11-29
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献PanDDA analysis group deposition
To Be Published
7GO3
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PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z1198162455
分子名称: 1-(1-ethyl-1H-pyrazol-3-yl)-N-methylmethanamine, DIMETHYL SULFOXIDE, Protease 3C
著者Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Thompson, W, Wild, C, Fearon, D, Walsh, M.A, von Delft, F.
登録日2023-08-24
公開日2023-11-29
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献PanDDA analysis group deposition
To Be Published
7GO1
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PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z1143279263
分子名称: 1-(3-fluoro-4-methylphenyl)methanesulfonamide, Protease 3C
著者Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Thompson, W, Wild, C, Fearon, D, Walsh, M.A, von Delft, F.
登録日2023-08-24
公開日2023-11-29
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献PanDDA analysis group deposition
To Be Published
7GNW
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PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z104475702
分子名称: 3,4,5-trimethoxybenzoic acid, DIMETHYL SULFOXIDE, Protease 3C
著者Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Thompson, W, Wild, C, Fearon, D, Walsh, M.A, von Delft, F.
登録日2023-08-24
公開日2023-11-29
実験手法X-RAY DIFFRACTION (1.44 Å)
主引用文献PanDDA analysis group deposition
To Be Published
7GPI
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PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z839157334
分子名称: 2-(4-amino-3-fluorophenoxy)-N,N-dimethylacetamide, DIMETHYL SULFOXIDE, Protease 3C
著者Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Thompson, W, Wild, C, Fearon, D, Walsh, M.A, von Delft, F.
登録日2023-08-24
公開日2023-11-29
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献PanDDA analysis group deposition
To Be Published
7GPS
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PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with POB0120
分子名称: (2S)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one, DIMETHYL SULFOXIDE, Protease 3C
著者Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Thompson, W, Wild, C, Fearon, D, Walsh, M.A, von Delft, F.
登録日2023-08-24
公開日2023-11-29
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献PanDDA analysis group deposition
To Be Published
7GO7
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PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z1220452176
分子名称: DIMETHYL SULFOXIDE, Protease 3C, ~{N}-[2-(5-fluoranyl-1~{H}-indol-3-yl)ethyl]ethanamide
著者Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Thompson, W, Wild, C, Fearon, D, Walsh, M.A, von Delft, F.
登録日2023-08-24
公開日2023-11-29
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献PanDDA analysis group deposition
To Be Published
7GQD
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PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z56862798
分子名称: (1'S)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione, Protease 3C
著者Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Thompson, W, Wild, C, Fearon, D, Walsh, M.A, von Delft, F.
登録日2023-08-24
公開日2023-11-29
実験手法X-RAY DIFFRACTION (1.41 Å)
主引用文献PanDDA analysis group deposition
To Be Published

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