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PDB: 1107 results

5RL5
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BU of 5rl5 by Molmil
PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-30 (Mpro-x3359)
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-tert-butylphenyl)-N-[(1R)-2-(ethylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Zaidman, D, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Gorrie-Stone, T.J, Skyner, R, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-08-05
Release date:2020-12-02
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors
To Be Published
5RE4
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BU of 5re4 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1129283193
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-methylpyridin-3-yl)acetamide
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5REL
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BU of 5rel by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102340
Descriptor: 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RF1
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BU of 5rf1 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00023830
Descriptor: 3C-like proteinase, 4-bromobenzene-1-sulfonamide, DIMETHYL SULFOXIDE
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RFF
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BU of 5rff by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102704
Descriptor: 1-{4-[(4-chlorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-03-15
Release date:2020-03-25
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
3K54
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BU of 3k54 by Molmil
Structures of human Bruton's tyrosine kinase in active and inactive conformations suggests a mechanism of activation for TEC family kinases.
Descriptor: N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, Tyrosine-protein kinase BTK
Authors:Marcotte, D.J, Liu, Y.-T, Arduini, R.M, Hession, C.A, Miatkowski, K, Wildes, C.P, Cullen, P.F, Hopkins, B.T, Mertsching, E, Jenkins, T.J, Romanowski, M.J, Baker, D.P, Silvian, L.F.
Deposit date:2009-10-06
Release date:2010-01-19
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Structures of human Bruton's tyrosine kinase in active and inactive conformations suggest a mechanism of activation for TEC family kinases.
Protein Sci., 19, 2010
3GEN
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BU of 3gen by Molmil
The 1.6 A crystal structure of human bruton's tyrosine kinase bound to a pyrrolopyrimidine-containing compound
Descriptor: 4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane, Tyrosine-protein kinase BTK
Authors:Marcotte, D.J, Liu, Y.T, Arduini, R.M, Hession, C.A, Miatkowski, K, Wildes, C.P, Cullen, P.F, Hopkins, B, Mertsching, E, Jenkins, T.J, Romanowski, M.J, Baker, D.P, Silvian, L.F.
Deposit date:2009-02-25
Release date:2010-01-19
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structures of human Bruton's tyrosine kinase in active and inactive conformations suggest a mechanism of activation for TEC family kinases.
Protein Sci., 19, 2010
7G9K
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BU of 7g9k by Molmil
PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z1262246195
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 3,3,3-tris(fluoranyl)-1-piperazin-1-yl-propan-1-one, ...
Authors: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.
Deposit date:2023-07-03
Release date:2023-07-26
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.551 Å)
Cite:PanDDA analysis group deposition
To Be Published
7G9O
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BU of 7g9o by Molmil
PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z133716556
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, N-[(4R)-3,4-dihydro-2H-1-benzopyran-4-yl]methanesulfonamide, ...
Authors: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.
Deposit date:2023-07-03
Release date:2023-07-26
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.931 Å)
Cite:PanDDA analysis group deposition
To Be Published
7G9Z
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PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z1216822028
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 2-(propan-2-yl)-1H-pyrrolo[3,2-b]pyridine, ...
Authors: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.
Deposit date:2023-07-03
Release date:2023-07-26
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.622 Å)
Cite:PanDDA analysis group deposition
To Be Published
7GA2
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BU of 7ga2 by Molmil
PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with POB0008
Descriptor: 1,2-ETHANEDIOL, PHOSPHATE ION, Serine protease NS3, ...
Authors: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.
Deposit date:2023-07-03
Release date:2023-07-26
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.034 Å)
Cite:PanDDA analysis group deposition
To Be Published
7G9M
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BU of 7g9m by Molmil
PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z44584886
Descriptor: 1,2-ETHANEDIOL, PHOSPHATE ION, Serine protease NS3, ...
Authors: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.
Deposit date:2023-07-03
Release date:2023-07-26
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.541 Å)
Cite:PanDDA analysis group deposition
To Be Published
7G9Q
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BU of 7g9q by Molmil
PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z751811134
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, N,N-dimethylpyridine-3-sulfonamide, ...
Authors: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.
Deposit date:2023-07-03
Release date:2023-07-26
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.131 Å)
Cite:PanDDA analysis group deposition
To Be Published
7G9L
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BU of 7g9l by Molmil
PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z111782404
Descriptor: (2S)-2-[([1,1'-biphenyl]-4-yl)oxy]propanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, ...
Authors: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.
Deposit date:2023-07-03
Release date:2023-07-26
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.541 Å)
Cite:PanDDA analysis group deposition
To Be Published
7GA6
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BU of 7ga6 by Molmil
PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z1509711879
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 6-bromo-7-hydroxy-2,2-dimethyl-2H,4H-1,3-benzodioxin-4-one, ...
Authors: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.
Deposit date:2023-07-03
Release date:2023-07-26
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.749 Å)
Cite:PanDDA analysis group deposition
To Be Published
7G9S
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BU of 7g9s by Molmil
PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z758198920
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 1-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethan-1-one, ...
Authors: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.
Deposit date:2023-07-03
Release date:2023-07-26
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:PanDDA analysis group deposition
To Be Published
7G9R
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BU of 7g9r by Molmil
PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z385450668
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 2-(difluoromethoxy)benzene-1-sulfonamide, ...
Authors: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.
Deposit date:2023-07-03
Release date:2023-07-26
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.798 Å)
Cite:PanDDA analysis group deposition
To Be Published
7G9T
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BU of 7g9t by Molmil
PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z18618496
Descriptor: 1,2-ETHANEDIOL, PHOSPHATE ION, Serine protease NS3, ...
Authors: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.
Deposit date:2023-07-03
Release date:2023-07-26
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.904 Å)
Cite:PanDDA analysis group deposition
To Be Published
7G9U
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BU of 7g9u by Molmil
PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z55222357
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 2-(2-azanyl-1,3-thiazol-3-yl)-~{N}-(4-fluorophenyl)ethanamide, ...
Authors: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.
Deposit date:2023-07-03
Release date:2023-07-26
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.689 Å)
Cite:PanDDA analysis group deposition
To Be Published
7G9V
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BU of 7g9v by Molmil
PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z383202616
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, N-(1H-indazol-6-yl)acetamide, ...
Authors: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.
Deposit date:2023-07-03
Release date:2023-07-26
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:PanDDA analysis group deposition
To Be Published
7G9Y
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BU of 7g9y by Molmil
PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z2678251369
Descriptor: 1,2-ETHANEDIOL, 2-tert-butyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine, DI(HYDROXYETHYL)ETHER, ...
Authors: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.
Deposit date:2023-07-03
Release date:2023-07-26
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:PanDDA analysis group deposition
To Be Published
7G9W
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BU of 7g9w by Molmil
PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z444860982
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]cyclohexanamine, ...
Authors: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.
Deposit date:2023-07-03
Release date:2023-07-26
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.855 Å)
Cite:PanDDA analysis group deposition
To Be Published
7GA1
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PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with POB0128
Descriptor: (1S,2R)-2-(thiophen-3-yl)cyclopentane-1-carboxylic acid, 1,2-ETHANEDIOL, PHOSPHATE ION, ...
Authors: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.
Deposit date:2023-07-03
Release date:2023-07-26
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.093 Å)
Cite:PanDDA analysis group deposition
To Be Published
7G9P
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PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z1619958679
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 3-fluoro-N-(2-hydroxy-6-methylphenyl)pyridine-4-carboxamide, ...
Authors: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.
Deposit date:2023-07-03
Release date:2023-07-26
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.743 Å)
Cite:PanDDA analysis group deposition
To Be Published
7G9N
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PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z57821475
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, N-(4-fluorophenyl)-2-(piperazin-1-yl)acetamide, ...
Authors: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.
Deposit date:2023-07-03
Release date:2023-07-26
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.422 Å)
Cite:PanDDA analysis group deposition
To Be Published

227561

PDB entries from 2024-11-20

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