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PDB: 3533 results

7I21
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PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with NegAcid3-Am03
Descriptor: 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)-2-methylquinolin-8-yl]ethan-1-one, DIMETHYL SULFOXIDE, SULFATE ION, ...
Authors:Ni, X, Marples, P.G, Godoy, A.S, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Fairhead, M, Lithgo, R.M, Balaji, G, Phelps, J, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Williams, E.P, Chandran, A.V, Walsh, M.A, Fearon, D, von Delft, F.
Deposit date:2025-02-20
Release date:2025-03-05
Last modified:2025-05-28
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:PanDDA analysis group deposition
To Be Published
7I1L
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PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with MFP-0000865-003-002
Descriptor: DIMETHYL SULFOXIDE, N-(5-amino-2-methylphenyl)-3-methylbenzamide, SULFATE ION, ...
Authors:Ni, X, Marples, P.G, Godoy, A.S, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Fairhead, M, Lithgo, R.M, Balaji, G, Phelps, J, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Williams, E.P, Chandran, A.V, Walsh, M.A, Fearon, D, von Delft, F.
Deposit date:2025-02-20
Release date:2025-03-05
Last modified:2025-05-28
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:PanDDA analysis group deposition
To Be Published
7I22
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PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Amine4-Ac06
Descriptor: DIMETHYL SULFOXIDE, N-[4-(hydroxymethyl)-2-methylquinolin-8-yl]-3-(piperidin-4-yl)propanamide, Serine protease NS3, ...
Authors:Ni, X, Marples, P.G, Godoy, A.S, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Fairhead, M, Lithgo, R.M, Balaji, G, Phelps, J, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Williams, E.P, Chandran, A.V, Walsh, M.A, Fearon, D, von Delft, F.
Deposit date:2025-02-20
Release date:2025-03-05
Last modified:2025-05-28
Method:X-RAY DIFFRACTION (1.912 Å)
Cite:PanDDA analysis group deposition
To Be Published
7I1Q
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PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with MFP-0011753-001-001
Descriptor: DIMETHYL SULFOXIDE, Serine protease NS3, Serine protease subunit NS2B, ...
Authors:Ni, X, Marples, P.G, Godoy, A.S, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Fairhead, M, Lithgo, R.M, Balaji, G, Phelps, J, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Williams, E.P, Chandran, A.V, Walsh, M.A, Fearon, D, von Delft, F.
Deposit date:2025-02-20
Release date:2025-03-05
Last modified:2025-05-28
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:PanDDA analysis group deposition
To Be Published
7I1S
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BU of 7i1s by Molmil
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with MFP-0012445-001-001
Descriptor: DIMETHYL SULFOXIDE, N-(quinolin-8-yl)piperidine-4-carboxamide, SULFATE ION, ...
Authors:Ni, X, Marples, P.G, Godoy, A.S, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Fairhead, M, Lithgo, R.M, Balaji, G, Phelps, J, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Williams, E.P, Chandran, A.V, Walsh, M.A, Fearon, D, von Delft, F.
Deposit date:2025-02-20
Release date:2025-03-05
Last modified:2025-05-28
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:PanDDA analysis group deposition
To Be Published
7I1O
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PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with MFP-0011739-001-002
Descriptor: 8-chloroquinolin-4-amine, DIMETHYL SULFOXIDE, Serine protease NS3, ...
Authors:Ni, X, Marples, P.G, Godoy, A.S, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Fairhead, M, Lithgo, R.M, Balaji, G, Phelps, J, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Williams, E.P, Chandran, A.V, Walsh, M.A, Fearon, D, von Delft, F.
Deposit date:2025-02-20
Release date:2025-03-05
Last modified:2025-05-28
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:PanDDA analysis group deposition
To Be Published
7I1P
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PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with MFP-0011741-001-001
Descriptor: 2-[(2,8-dimethylquinolin-4-yl)oxy]acetamide, DIMETHYL SULFOXIDE, SULFATE ION, ...
Authors:Ni, X, Marples, P.G, Godoy, A.S, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Fairhead, M, Lithgo, R.M, Balaji, G, Phelps, J, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Williams, E.P, Chandran, A.V, Walsh, M.A, Fearon, D, von Delft, F.
Deposit date:2025-02-20
Release date:2025-03-05
Last modified:2025-05-28
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:PanDDA analysis group deposition
To Be Published
7I1V
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PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with MFP-0012625-001-002
Descriptor: DIMETHYL SULFOXIDE, Serine protease NS3, Serine protease subunit NS2B, ...
Authors:Ni, X, Marples, P.G, Godoy, A.S, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Fairhead, M, Lithgo, R.M, Balaji, G, Phelps, J, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Williams, E.P, Chandran, A.V, Walsh, M.A, Fearon, D, von Delft, F.
Deposit date:2025-02-20
Release date:2025-03-05
Last modified:2025-05-28
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:PanDDA analysis group deposition
To Be Published
7I1K
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PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with MFP-0011172-001-002
Descriptor: 5-chloroquinolin-2-amine, DIMETHYL SULFOXIDE, Serine protease NS3, ...
Authors:Ni, X, Marples, P.G, Godoy, A.S, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Fairhead, M, Lithgo, R.M, Phelps, J, Balaji, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Williams, E.P, Chandran, A.V, Walsh, M.A, Fearon, D, von Delft, F.
Deposit date:2025-02-20
Release date:2025-03-05
Last modified:2025-05-28
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:PanDDA analysis group deposition
To Be Published
7I1T
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PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with MFP-0012466-002-003
Descriptor: DIMETHYL SULFOXIDE, N-[4-(hydroxymethyl)-2-methylquinolin-8-yl]piperidine-4-carboxamide, Serine protease NS3, ...
Authors:Ni, X, Marples, P.G, Godoy, A.S, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Fairhead, M, Lithgo, R.M, Balaji, G, Phelps, J, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Williams, E.P, Chandran, A.V, Walsh, M.A, Fearon, D, von Delft, F.
Deposit date:2025-02-20
Release date:2025-03-05
Last modified:2025-05-28
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:PanDDA analysis group deposition
To Be Published
7I1Z
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PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with NegAcid1-Am02
Descriptor: DIMETHYL SULFOXIDE, Serine protease NS3, Serine protease subunit NS2B, ...
Authors:Ni, X, Marples, P.G, Godoy, A.S, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Fairhead, M, Lithgo, R.M, Balaji, G, Phelps, J, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Williams, E.P, Chandran, A.V, Walsh, M.A, Fearon, D, von Delft, F.
Deposit date:2025-02-20
Release date:2025-03-05
Last modified:2025-05-28
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:PanDDA analysis group deposition
To Be Published
7I1Y
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PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with 3632-JP-070-004
Descriptor: (1s,3s)-3-amino-N-[4-(hydroxymethyl)-2-methylquinolin-8-yl]cyclobutane-1-carboxamide, DIMETHYL SULFOXIDE, Serine protease NS3, ...
Authors:Ni, X, Marples, P.G, Godoy, A.S, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Fairhead, M, Lithgo, R.M, Balaji, G, Phelps, J, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Williams, E.P, Chandran, A.V, Walsh, M.A, Fearon, D, von Delft, F.
Deposit date:2025-02-20
Release date:2025-03-05
Last modified:2025-05-28
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:PanDDA analysis group deposition
To Be Published
7I1W
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BU of 7i1w by Molmil
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with 3632-JP-070-010
Descriptor: (1r,4r)-4-amino-N-[4-(hydroxymethyl)-2-methylquinolin-8-yl]cyclohexane-1-carboxamide, DIMETHYL SULFOXIDE, Serine protease NS3, ...
Authors:Ni, X, Marples, P.G, Godoy, A.S, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Fairhead, M, Lithgo, R.M, Balaji, G, Phelps, J, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Williams, E.P, Chandran, A.V, Walsh, M.A, Fearon, D, von Delft, F.
Deposit date:2025-02-20
Release date:2025-03-05
Last modified:2025-05-28
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:PanDDA analysis group deposition
To Be Published
7I1M
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PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with MFP-0011177-001-002
Descriptor: 7,8-dichloro-2-methylquinolin-4-amine, DIMETHYL SULFOXIDE, SULFATE ION, ...
Authors:Ni, X, Marples, P.G, Godoy, A.S, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Fairhead, M, Lithgo, R.M, Balaji, G, Phelps, J, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Williams, E.P, Chandran, A.V, Walsh, M.A, Fearon, D, von Delft, F.
Deposit date:2025-02-20
Release date:2025-03-05
Last modified:2025-05-28
Method:X-RAY DIFFRACTION (2.013 Å)
Cite:PanDDA analysis group deposition
To Be Published
7I1N
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PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with MFP-0011710-001-001
Descriptor: (5P)-8-methyl-5-(2-methyl-1H-imidazol-4-yl)quinoline, DIMETHYL SULFOXIDE, Serine protease NS3, ...
Authors:Ni, X, Marples, P.G, Godoy, A.S, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Fairhead, M, Lithgo, R.M, Balaji, G, Phelps, J, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Williams, E.P, Chandran, A.V, Walsh, M.A, Fearon, D, von Delft, F.
Deposit date:2025-02-20
Release date:2025-03-05
Last modified:2025-05-28
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:PanDDA analysis group deposition
To Be Published
7I2X
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Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 -- PanDDA analysis group deposition of ground-state model
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Aschenbrenner, J.C, Saini, M, Chopra, A, Marples, P.G, Balcomb, B.H, Lithgo, R.M, Fearon, D, von Delft, F, Ruiz, F.X, Arnold, E.
Deposit date:2025-03-06
Release date:2025-04-02
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:PanDDA analysis group deposition of ground-state model
To Be Published
7I3J
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Group deposition of Coxsackievirus A16 (G-10) 2A protease in complex with inhibitors from the ASAP AViDD centre -- Crystal structure of Coxsackievirus A16 (G-10) 2A protease in complex with ASAP-0036282-001 (A71EV2A-x4472)
Descriptor: (3S)-1-[(4R)-5,6-dihydro-4H-cyclopenta[d][1,2,3]thiadiazole-4-carbonyl]piperidine-3-carboxamide, Protease 2A, ZINC ION
Authors:Lithgo, R.M, Fairhead, M, Koekemoer, L, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Godoy, A.S, Aschenbrenner, J.C, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Kenton, N, Tucker, J, DiPoto, M, Lee, A, Fearon, D, von Delft, F.
Deposit date:2025-03-12
Release date:2025-04-02
Last modified:2025-04-09
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Group deposition of Coxsackievirus A16 (G-10) 2A protease in complex with inhibitors from the ASAP AViDD centre
To Be Published
7I2I
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Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 -- Crystal structure of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 in complex with Z1262628644 (DNV2_NS5A-x0472)
Descriptor: 2-(1H-pyrrol-1-yl)pyridin-3-amine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ...
Authors:Aschenbrenner, J.C, Saini, M, Chopra, A, Marples, P.G, Balcomb, B.H, Lithgo, R.M, Fearon, D, von Delft, F, Ruiz, F.X, Arnold, E.
Deposit date:2025-03-06
Release date:2025-04-02
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2
To Be Published
7I28
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BU of 7i28 by Molmil
Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 -- Crystal structure of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 in complex with Z45527714 (DNV2_NS5A-x0153)
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-chloro-N-methylbenzene-1-sulfonamide, CHLORIDE ION, ...
Authors:Aschenbrenner, J.C, Saini, M, Chopra, A, Marples, P.G, Balcomb, B.H, Lithgo, R.M, Fearon, D, von Delft, F, Ruiz, F.X, Arnold, E.
Deposit date:2025-03-06
Release date:2025-04-02
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2
To Be Published
7I2D
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Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 -- Crystal structure of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 in complex with Z729352906 (DNV2_NS5A-x0258)
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[(3-fluorophenyl)methyl]-1lambda~6~,2-thiazolidine-1,1-dione, DI(HYDROXYETHYL)ETHER, ...
Authors:Aschenbrenner, J.C, Saini, M, Chopra, A, Marples, P.G, Balcomb, B.H, Lithgo, R.M, Fearon, D, von Delft, F, Ruiz, F.X, Arnold, E.
Deposit date:2025-03-06
Release date:2025-04-02
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2
To Be Published
7I2A
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BU of 7i2a by Molmil
Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 -- Crystal structure of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 in complex with Z54226095 (DNV2_NS5A-x0176)
Descriptor: (azepan-1-yl)(2,6-difluorophenyl)methanone, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ...
Authors:Aschenbrenner, J.C, Saini, M, Chopra, A, Marples, P.G, Balcomb, B.H, Lithgo, R.M, Fearon, D, von Delft, F, Ruiz, F.X, Arnold, E.
Deposit date:2025-03-06
Release date:2025-04-02
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2
To Be Published
7I42
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Group deposition of Coxsackievirus A16 (G-10) 2A protease in complex with inhibitors from the ASAP AViDD centre -- Crystal structure of Coxsackievirus A16 (G-10) 2A protease in complex with ASAP-0036431-001 (A71EV2A-x4644)
Descriptor: (3S)-1-[(2-bromo-3,4-difluorophenyl)acetyl]piperidine-3-carboxamide, DIMETHYL SULFOXIDE, Protease 2A, ...
Authors:Lithgo, R.M, Fairhead, M, Koekemoer, L, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Godoy, A.S, Aschenbrenner, J.C, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Kenton, N, Tucker, J, DiPoto, M, Lee, A, Fearon, D, von Delft, F.
Deposit date:2025-03-12
Release date:2025-04-02
Last modified:2025-04-09
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Group deposition of Coxsackievirus A16 (G-10) 2A protease in complex with inhibitors from the ASAP AViDD centre
To Be Published
7I4L
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Group deposition of Coxsackievirus A16 (G-10) 2A protease in complex with inhibitors from the ASAP AViDD centre -- Crystal structure of Coxsackievirus A16 (G-10) 2A protease in complex with ASAP-0036671-001 (A71EV2A-x4712)
Descriptor: (3S)-N~1~-methyl-N~1~-[2-(methylsulfanyl)phenyl]piperidine-1,3-dicarboxamide, DIMETHYL SULFOXIDE, Protease 2A, ...
Authors:Lithgo, R.M, Fairhead, M, Koekemoer, L, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Godoy, A.S, Aschenbrenner, J.C, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Kenton, N, Tucker, J, DiPoto, M, Lee, A, Fearon, D, von Delft, F.
Deposit date:2025-03-12
Release date:2025-04-02
Last modified:2025-04-09
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Group deposition of Coxsackievirus A16 (G-10) 2A protease in complex with inhibitors from the ASAP AViDD centre
To Be Published
7I2E
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Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 -- Crystal structure of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 in complex with Z740611958 (DNV2_NS5A-x0264)
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Aschenbrenner, J.C, Saini, M, Chopra, A, Marples, P.G, Balcomb, B.H, Lithgo, R.M, Fearon, D, von Delft, F, Ruiz, F.X, Arnold, E.
Deposit date:2025-03-06
Release date:2025-04-02
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2
To Be Published
7I29
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Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 -- Crystal structure of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 in complex with Z48847594 (DNV2_NS5A-x0162)
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Aschenbrenner, J.C, Saini, M, Chopra, A, Marples, P.G, Balcomb, B.H, Lithgo, R.M, Fearon, D, von Delft, F, Ruiz, F.X, Arnold, E.
Deposit date:2025-03-06
Release date:2025-04-02
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2
To Be Published

238582

数据于2025-07-09公开中

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