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7GKL
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BU of 7gkl 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 SAM-UNK-2684b532-12 (Mpro-P0925)
分子名称: 2-(3-chlorophenyl)-N-[4-(trifluoromethyl)pyridin-3-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 (1.93 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GJA
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BU of 7gja 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-de59a476-4 (Mpro-P0187)
分子名称: (2R)-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)-2-(2-methoxyethoxy)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 (2.097 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GJP
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BU of 7gjp 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-fe871b40-11 (Mpro-P0626)
分子名称: (4S)-6-chloro-7-fluoro-N-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-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 (1.967 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GL2
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BU of 7gl2 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 EDJ-MED-1981ceba-4 (Mpro-P1623)
分子名称: (4S)-6-chloro-2-(3-cyanoazetidine-1-sulfonyl)-N-(isoquinolin-4-yl)-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 (1.808 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GK5
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BU of 7gk5 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-5d232de5-7 (Mpro-P0793)
分子名称: (3S)-3-(3-chlorophenyl)-1-(isoquinolin-4-yl)pyrrolidin-2-one, 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 (1.97 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GLL
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BU of 7gll 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 EDJ-MED-4fff0a85-1 (Mpro-P1988)
分子名称: (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(oxan-4-yl)methanesulfonyl]-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 (1.905 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GKN
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BU of 7gkn 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 EDJ-MED-611d11e7-4 (Mpro-P0978)
分子名称: (4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-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 (1.92 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GM2
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BU of 7gm2 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-2e8b2191-12 (Mpro-P2074)
分子名称: (4S)-6-chloro-N-[7-(methanesulfonyl)isoquinolin-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 (1.891 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GL1
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BU of 7gl1 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-8293a91a-8 (Mpro-P1507)
分子名称: (3S)-5-chloro-1'-(6-fluoroisoquinolin-4-yl)-2H-spiro[[1]benzofuran-3,3'-pyrrolidin]-2'-one, 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 (1.709 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
6XTC
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BU of 6xtc by Molmil
Crystal structure of haloalkane dehalogenase variant DhaA177 domain-swapped dimer type-3
分子名称: GLYCEROL, Haloalkane dehalogenase variant DhaA177 domain-swapped dimer type-3, SULFATE ION
著者Markova, K, Damborsky, J, Marek, M.
登録日2020-01-16
公開日2021-01-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.543 Å)
主引用文献Computational Enzyme Stabilization Can Affect Folding Energy Landscapes and Lead to Catalytically Enhanced Domain-Swapped Dimers
Acs Catalysis, 11, 2021
6XT8
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BU of 6xt8 by Molmil
Crystal structure of haloalkane dehalogenase variant DhaA115 domain-swapped dimer type-2
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ...
著者Markova, K, Damborsky, J, Marek, M.
登録日2020-01-15
公開日2021-01-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Computational Enzyme Stabilization Can Affect Folding Energy Landscapes and Lead to Catalytically Enhanced Domain-Swapped Dimers
Acs Catalysis, 11, 2021
1TU2
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BU of 1tu2 by Molmil
THE COMPLEX OF NOSTOC CYTOCHROME F AND PLASTOCYANIN DETERMIN WITH PARAMAGNETIC NMR. BASED ON THE STRUCTURES OF CYTOCHROME F AND PLASTOCYANIN, 10 STRUCTURES
分子名称: Apocytochrome f, COPPER (II) ION, HEME C, ...
著者Diaz-Moreno, I, Diaz-Quintana, A, De la Rosa, M.A, Ubbink, M.
登録日2004-06-24
公開日2005-03-01
最終更新日2024-05-01
実験手法SOLUTION NMR
主引用文献Structure of the complex between plastocyanin and cytochrome f from the cyanobacterium Nostoc sp. PCC 7119 as determined by paramagnetic NMR. The balance between electrostatic and hydrophobic interactions within the transient complex determines the relative orientation of the two proteins.
J.Biol.Chem., 280, 2005
6KHT
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BU of 6kht by Molmil
Chimeric beta-glucosidase Cel1b-H13
分子名称: Glycoside hydrolase family 1
著者Niu, K.L.
登録日2019-07-16
公開日2021-01-20
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (3.305 Å)
主引用文献Chimeric beta-glucosidase Cel1b-H13
To Be Published
8OE6
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BU of 8oe6 by Molmil
Structure of hyperstable haloalkane dehalogenase variant DhaA231
分子名称: CHLORIDE ION, MAGNESIUM ION, Structure of hyperstable haloalkane dehalogenase variant DhaA231
著者Marek, M.
登録日2023-03-10
公開日2024-01-17
実験手法X-RAY DIFFRACTION (1.31 Å)
主引用文献Advancing Enzyme's Stability and Catalytic Efficiency through Synergy of Force-Field Calculations, Evolutionary Analysis, and Machine Learning.
Acs Catalysis, 13, 2023
8OE2
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BU of 8oe2 by Molmil
Structure of hyperstable haloalkane dehalogenase variant DhaA223
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, GLYCEROL, ...
著者Marek, M.
登録日2023-03-10
公開日2024-01-17
実験手法X-RAY DIFFRACTION (1.51 Å)
主引用文献Advancing Enzyme's Stability and Catalytic Efficiency through Synergy of Force-Field Calculations, Evolutionary Analysis, and Machine Learning.
Acs Catalysis, 13, 2023
6S6E
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BU of 6s6e by Molmil
Crystal structure of the engineered ancestor of haloalkane dehalogenases and Renilla luciferase (AncHLD-RLuc I161_F162PinsL)
分子名称: Engineered ancestor of haloalkane dehalogenases and Renilla luciferase (AncHLD-RLuc I161_F162PinsL)
著者Schenkmayerova, A, Damborsky, J, Marek, M.
登録日2019-07-03
公開日2021-01-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.001 Å)
主引用文献Engineering the protein dynamics of an ancestral luciferase.
Nat Commun, 12, 2021
6S97
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BU of 6s97 by Molmil
Fragment transplantation onto a hyperstable ancestor of haloalkane dehalogenases and Renilla luciferase (Anc-FT)
分子名称: Fragment transplantation onto hyperstable ancestor of haloalkane dehalogenases and Renilla luciferase (Anc-FT)
著者Schenkmayerova, A, Damborsky, J, Marek, M.
登録日2019-07-11
公開日2020-08-26
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (1.953 Å)
主引用文献Engineering the protein dynamics of an ancestral luciferase.
Nat Commun, 12, 2021
3N2J
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BU of 3n2j by Molmil
Azurin H117G, oxidized form
分子名称: Azurin, COPPER (II) ION
著者Hoffmann, M, Alagaratnam, S, Canters, G.W, Einsle, O.
登録日2010-05-18
公開日2011-04-06
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Probing the reactivity of different forms of azurin by flavin photoreduction.
Febs J., 278, 2011
7PU6
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BU of 7pu6 by Molmil
STRUCTURE OF ESTER-HYDROLASE EH7 FROM THE METAGENOME OF MARINE SEDIMENTS AT MILAZZO HARBOR (SICILY, ITALY) COMPLEXED WITH A DERIVATIVE OF OCTYL 4-NITROPHENYL HEXYLPHOSPHONATE
分子名称: Esterase, GLYCEROL, hexyl(octoxy)phosphinic acid
著者Cea Rama, I, Sanz-Aparicio, J.
登録日2021-09-28
公開日2022-07-06
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.92 Å)
主引用文献Crystal structure of a family VIII beta-lactamase fold hydrolase reveals the molecular mechanism for its broad substrate scope.
Febs J., 289, 2022
6YN2
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BU of 6yn2 by Molmil
Crystal structure of Renilla reniformis luciferase variant RLuc8-W121F/E144Q in complex with a coelenteramide (the postcatalytic enzyme-product complex)
分子名称: ACETATE ION, Coelenterazine h 2-monooxygenase, GLYCEROL, ...
著者Damborsky, J, Marek, M.
登録日2020-04-10
公開日2021-04-21
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Engineering the protein dynamics of an ancestral luciferase.
Nat Commun, 12, 2021
6TY7
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BU of 6ty7 by Molmil
Crystal structure of haloalkane dehalogenase variant DhaA115 domain-swapped dimer type-1
分子名称: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLYCEROL, ...
著者Markova, K, Chaloupkova, R, Damborsky, J, Marek, M.
登録日2020-01-15
公開日2021-01-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Computational Enzyme Stabilization Can Affect Folding Energy Landscapes and Lead to Catalytically Enhanced Domain-Swapped Dimers
Acs Catalysis, 11, 2021
4Z6K
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BU of 4z6k by Molmil
Alcohol dehydrogenase from the antarctic psychrophile Moraxella sp. TAE 123
分子名称: Alcohol dehydrogenase, ZINC ION
著者Papanikolau, Y, Bouriotis, V, Petratos, K.
登録日2015-04-05
公開日2016-04-13
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure and Dynamics of a Thermostable Alcohol Dehydrogenase from the Antarctic Psychrophile Moraxella sp. TAE123
Acs Omega, 2020
3NZ0
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BU of 3nz0 by Molmil
Non-phosphorylated TYK2 kinase with CMP6
分子名称: 2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLINE-7-ONE, Non-receptor tyrosine-protein kinase TYK2
著者Eigenbrot, C, Ultsch, M.
登録日2010-07-15
公開日2010-10-20
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献A new regulatory switch in a JAK protein kinase.
Proteins, 79, 2011
6VCC
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BU of 6vcc by Molmil
Cryo-EM structure of the Dvl2 DIX filament
分子名称: Segment polarity protein dishevelled homolog DVL-2
著者Enos, M, Kan, W, Muennich, S, Chen, D.H, Skiniotis, G, Weis, W.I.
登録日2019-12-20
公開日2020-04-29
最終更新日2024-03-06
実験手法ELECTRON MICROSCOPY (3.6 Å)
主引用文献Limited Dishevelled/Axin oligomerization determines efficiency of Wnt/ beta-catenin signal transduction.
Elife, 9, 2020
3NYX
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BU of 3nyx by Molmil
Non-phosphorylated TYK2 JH1 domain with Quinoline-Thiadiazole-Thiophene Inhibitor
分子名称: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, N-{5-[(7-chloroquinolin-4-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}thiophene-2-carboxamide, Non-receptor tyrosine-protein kinase TYK2
著者Eigenbrot, C, Ultsch, M.
登録日2010-07-15
公開日2010-10-20
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献A new regulatory switch in a JAK protein kinase.
Proteins, 79, 2011

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