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PDB: 1012 results

7GMR
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BU of 7gmr 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-7fb4f80a-2 (Mpro-P2214)
Descriptor: 3C-like proteinase, 4-[2-(3-chlorophenyl)acetamido]isoquinolin-6-yl methanesulfonate, CHLORIDE ION, ...
Authors: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.
Deposit date:2023-08-11
Release date:2023-11-08
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.837 Å)
Cite:Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GN7
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BU of 7gn7 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-1cbc2fae-2 (Mpro-P2381)
Descriptor: (4S)-6-chloro-4-ethyl-N-(isoquinolin-4-yl)-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ...
Authors: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.
Deposit date:2023-08-11
Release date:2023-11-08
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.349 Å)
Cite:Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GOY
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BU of 7goy by Molmil
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z375990520
Descriptor: DIMETHYL SULFOXIDE, Protease 3C, methyl N-(5-methyl-1,2-oxazole-3-carbonyl)glycinate
Authors: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.
Deposit date:2023-08-24
Release date:2023-11-29
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Crystallographic Fragment Screen of Coxsackievirus A16 2A Protease identifies new opportunities for the development of broad-spectrum anti-enterovirals.
Biorxiv, 2024
7GNZ
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BU of 7gnz by Molmil
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z1129283193
Descriptor: DIMETHYL SULFOXIDE, N-(4-methylpyridin-3-yl)acetamide, Protease 3C
Authors: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.
Deposit date:2023-08-24
Release date:2023-11-29
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Crystallographic Fragment Screen of Coxsackievirus A16 2A Protease identifies new opportunities for the development of broad-spectrum anti-enterovirals.
Biorxiv, 2024
7GO8
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BU of 7go8 by Molmil
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z1230013388
Descriptor: 1-(oxan-4-yl)-1H-pyrazole-5-carboxylic acid, Protease 3C
Authors: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.
Deposit date:2023-08-24
Release date:2023-11-29
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Crystallographic Fragment Screen of Coxsackievirus A16 2A Protease identifies new opportunities for the development of broad-spectrum anti-enterovirals.
Biorxiv, 2024
7GNM
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BU of 7gnm 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 NIR-WEI-dcc3321b-2 (Mpro-P2761)
Descriptor: (4S)-6-chloro-N-(isoquinolin-4-yl)-2-{2-[3-(morpholin-4-yl)anilino]-2-oxoethyl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ...
Authors: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.
Deposit date:2023-08-11
Release date:2023-11-08
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GOC
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BU of 7goc by Molmil
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z1318110042
Descriptor: 4-{[(1M)-buta-1,2-dien-1-yl](methyl)amino}-1lambda~6~-thiane-1,1-dione, DIMETHYL SULFOXIDE, Protease 3C
Authors: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.
Deposit date:2023-08-24
Release date:2023-11-29
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Crystallographic Fragment Screen of Coxsackievirus A16 2A Protease identifies new opportunities for the development of broad-spectrum anti-enterovirals.
Biorxiv, 2024
7GOV
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BU of 7gov by Molmil
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z30904160
Descriptor: DIMETHYL SULFOXIDE, N-(5-fluoro-2-methylphenyl)pyridine-4-carboxamide, Protease 3C
Authors: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.
Deposit date:2023-08-24
Release date:2023-11-29
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Crystallographic Fragment Screen of Coxsackievirus A16 2A Protease identifies new opportunities for the development of broad-spectrum anti-enterovirals.
Biorxiv, 2024
7GP2
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BU of 7gp2 by Molmil
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z425757818
Descriptor: 1-(methanesulfonyl)piperidin-4-ol, DIMETHYL SULFOXIDE, Protease 3C
Authors: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.
Deposit date:2023-08-24
Release date:2023-11-29
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:Crystallographic Fragment Screen of Coxsackievirus A16 2A Protease identifies new opportunities for the development of broad-spectrum anti-enterovirals.
Biorxiv, 2024
7GQM
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BU of 7gqm by Molmil
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z362043378
Descriptor: 2-phenylpyrimidin-5-ol, DIMETHYL SULFOXIDE, Protease 3C
Authors: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.
Deposit date:2023-08-24
Release date:2023-11-29
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.39 Å)
Cite:Crystallographic Fragment Screen of Coxsackievirus A16 2A Protease identifies new opportunities for the development of broad-spectrum anti-enterovirals.
Biorxiv, 2024
7GP1
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BU of 7gp1 by Molmil
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z401437758
Descriptor: 1-(2-methylphenyl)-1,2,3-triazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Protease 3C
Authors: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.
Deposit date:2023-08-24
Release date:2023-11-29
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Crystallographic Fragment Screen of Coxsackievirus A16 2A Protease identifies new opportunities for the development of broad-spectrum anti-enterovirals.
Biorxiv, 2024
7GP3
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BU of 7gp3 by Molmil
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z437516460
Descriptor: DIMETHYL SULFOXIDE, N-[(6-methylpyridin-3-yl)methyl]cyclobutanecarboxamide, Protease 3C
Authors: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.
Deposit date:2023-08-24
Release date:2023-11-29
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Crystallographic Fragment Screen of Coxsackievirus A16 2A Protease identifies new opportunities for the development of broad-spectrum anti-enterovirals.
Biorxiv, 2024
7GP4
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BU of 7gp4 by Molmil
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z44585777
Descriptor: DIMETHYL SULFOXIDE, N-phenylpyrrolidine-1-carboxamide, Protease 3C
Authors: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.
Deposit date:2023-08-24
Release date:2023-11-29
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Crystallographic Fragment Screen of Coxsackievirus A16 2A Protease identifies new opportunities for the development of broad-spectrum anti-enterovirals.
Biorxiv, 2024
7GP6
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BU of 7gp6 by Molmil
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z53116498
Descriptor: 3-(2-methyl-1H-benzimidazol-1-yl)propanamide, DIMETHYL SULFOXIDE, Protease 3C
Authors: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.
Deposit date:2023-08-24
Release date:2023-11-29
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Crystallographic Fragment Screen of Coxsackievirus A16 2A Protease identifies new opportunities for the development of broad-spectrum anti-enterovirals.
Biorxiv, 2024
7GP9
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BU of 7gp9 by Molmil
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z53860899
Descriptor: DIMETHYL SULFOXIDE, Protease 3C, ~{N}-(1,3-benzodioxol-5-ylmethyl)ethanesulfonamide
Authors: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.
Deposit date:2023-08-24
Release date:2023-11-29
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Crystallographic Fragment Screen of Coxsackievirus A16 2A Protease identifies new opportunities for the development of broad-spectrum anti-enterovirals.
Biorxiv, 2024
7GPP
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BU of 7gpp by Molmil
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with POB0050
Descriptor: DIMETHYL SULFOXIDE, Protease 3C, methyl (5S)-1-acetyl-5-methyl-L-prolinate
Authors: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.
Deposit date:2023-08-24
Release date:2023-11-29
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Crystallographic Fragment Screen of Coxsackievirus A16 2A Protease identifies new opportunities for the development of broad-spectrum anti-enterovirals.
Biorxiv, 2024
7GP7
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BU of 7gp7 by Molmil
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z53825020
Descriptor: 1-(ethanesulfonyl)piperidine-4-carboxylic acid, DIMETHYL SULFOXIDE, Protease 3C
Authors: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.
Deposit date:2023-08-24
Release date:2023-11-29
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Crystallographic Fragment Screen of Coxsackievirus A16 2A Protease identifies new opportunities for the development of broad-spectrum anti-enterovirals.
Biorxiv, 2024
7GPA
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BU of 7gpa by Molmil
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z56978034
Descriptor: (4-fluorophenoxy)acetic acid, DIMETHYL SULFOXIDE, Protease 3C
Authors: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.
Deposit date:2023-08-24
Release date:2023-11-29
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Crystallographic Fragment Screen of Coxsackievirus A16 2A Protease identifies new opportunities for the development of broad-spectrum anti-enterovirals.
Biorxiv, 2024
7GQ5
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BU of 7gq5 by Molmil
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z2301685688
Descriptor: 1H-imidazole-5-carbonitrile, Protease 3C
Authors: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.
Deposit date:2023-08-24
Release date:2023-11-29
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Crystallographic Fragment Screen of Coxsackievirus A16 2A Protease identifies new opportunities for the development of broad-spectrum anti-enterovirals.
Biorxiv, 2024
7GQA
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BU of 7gqa by Molmil
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z57299966
Descriptor: (1-methyl-1H-benzimidazol-2-yl)methanol, DIMETHYL SULFOXIDE, Protease 3C
Authors: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.
Deposit date:2023-08-24
Release date:2023-11-29
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Crystallographic Fragment Screen of Coxsackievirus A16 2A Protease identifies new opportunities for the development of broad-spectrum anti-enterovirals.
Biorxiv, 2024
7GQJ
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BU of 7gqj by Molmil
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z667925512
Descriptor: 5-METHYL-3-PHENYL-1H-PYRAZOLE, DIMETHYL SULFOXIDE, Protease 3C
Authors: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.
Deposit date:2023-08-24
Release date:2023-11-29
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.41 Å)
Cite:Crystallographic Fragment Screen of Coxsackievirus A16 2A Protease identifies new opportunities for the development of broad-spectrum anti-enterovirals.
Biorxiv, 2024
7GPF
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BU of 7gpf by Molmil
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z760048004
Descriptor: DIMETHYL SULFOXIDE, N-(6-methylpyridin-2-yl)-D-prolinamide, Protease 3C
Authors: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.
Deposit date:2023-08-24
Release date:2023-11-29
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.28 Å)
Cite:Crystallographic Fragment Screen of Coxsackievirus A16 2A Protease identifies new opportunities for the development of broad-spectrum anti-enterovirals.
Biorxiv, 2024
7GPL
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BU of 7gpl by Molmil
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z975817026
Descriptor: DIMETHYL SULFOXIDE, Protease 3C, ethyl 1~{H}-pyrazole-4-carboxylate
Authors: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.
Deposit date:2023-08-24
Release date:2023-11-29
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Crystallographic Fragment Screen of Coxsackievirus A16 2A Protease identifies new opportunities for the development of broad-spectrum anti-enterovirals.
Biorxiv, 2024
7GOD
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BU of 7god by Molmil
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z1331830630
Descriptor: 2-ethyl-N-(2-hydroxyphenyl)butanamide, DIMETHYL SULFOXIDE, Protease 3C
Authors: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.
Deposit date:2023-08-24
Release date:2023-11-29
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Crystallographic Fragment Screen of Coxsackievirus A16 2A Protease identifies new opportunities for the development of broad-spectrum anti-enterovirals.
Biorxiv, 2024
7GOJ
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BU of 7goj by Molmil
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z1685106505
Descriptor: (3M)-5-cyclobutyl-3-(1-methyl-1H-imidazol-2-yl)-1,2,4-oxadiazole, Protease 3C
Authors: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.
Deposit date:2023-08-24
Release date:2023-11-29
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Crystallographic Fragment Screen of Coxsackievirus A16 2A Protease identifies new opportunities for the development of broad-spectrum anti-enterovirals.
Biorxiv, 2024

227111

數據於2024-11-06公開中

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