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PDB: 966 件
2NUB
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BU of 2nub by Molmil
Structure of Aquifex aeolicus Argonuate
分子名称: Argonaute
著者Rashid, U.J, Paterok, D, Koglin, A, Gohlke, H, Piehler, J, Chen, J.C.-H.
登録日2006-11-09
公開日2007-02-06
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Structure of Aquifex aeolicus argonaute highlights conformational flexibility of the PAZ domain as a potential regulator of RNA-induced silencing complex function.
J.Biol.Chem., 282, 2007
8CNX
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BU of 8cnx by Molmil
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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BU of 8cny by Molmil
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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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
5VG1
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Neutron crystallographic structure of a Jonesia denitrificans lytic polysaccharide monooxygenase
分子名称: COPPER (II) ION, Chitinase, PEROXIDE ION
著者Bacik, J.-P, Unkefer, C.J, Chen, J.C.H.
登録日2017-04-10
公開日2017-05-24
最終更新日2023-10-04
実験手法NEUTRON DIFFRACTION (2.1 Å)
主引用文献Neutron and Atomic Resolution X-ray Structures of a Lytic Polysaccharide Monooxygenase Reveal Copper-Mediated Dioxygen Binding and Evidence for N-Terminal Deprotonation.
Biochemistry, 56, 2017
5VG0
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BU of 5vg0 by Molmil
Room temperature X-ray crystallographic structure of a Jonesia denitrificans lytic polysaccharide monooxygenase at 1.1 angstrom resolution.
分子名称: COPPER (II) ION, Chitinase, PEROXIDE ION
著者Bacik, J.-P, Unkefer, C.J, Chen, J.C.H.
登録日2017-04-10
公開日2017-05-24
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Neutron and Atomic Resolution X-ray Structures of a Lytic Polysaccharide Monooxygenase Reveal Copper-Mediated Dioxygen Binding and Evidence for N-Terminal Deprotonation.
Biochemistry, 56, 2017
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
8QZE
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BU of 8qze by Molmil
Heme-domain BM3 variant 21B3_F87V-A328F
分子名称: Bifunctional cytochrome P450/NADPH--P450 reductase, GLYCEROL, IMIDAZOLE, ...
著者Opperman, D.J, Ebrecht, A.C, Aschenbrenner, J.C.
登録日2023-10-27
公開日2024-04-03
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Revisiting strategies and their combinatorial effect for introducing peroxygenase activity in CYP102A1 (P450BM3)
Mol Catal, 557, 2024
8QZF
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Heme-domain BM3 mutant T268E
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Bifunctional cytochrome P450/NADPH--P450 reductase, DI(HYDROXYETHYL)ETHER, ...
著者Opperman, D.J, Ebrecht, A.C, Aschenbrenner, J.C.
登録日2023-10-27
公開日2024-04-03
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Revisiting strategies and their combinatorial effect for introducing peroxygenase activity in CYP102A1 (P450BM3)
Mol Catal, 557, 2024
8UM3
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BU of 8um3 by Molmil
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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BU of 8r5j by Molmil
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
2GVX
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BU of 2gvx by Molmil
Structure of diisopropyl fluorophosphatase (DFPase), mutant D229N / N175D
分子名称: CALCIUM ION, diisopropyl fluorophosphatase
著者Blum, M.-M, Lohr, F, Richardt, A, Ruterjans, H, Chen, J.C.-H.
登録日2006-05-03
公開日2006-09-19
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Binding of a Designed Substrate Analogue to Diisopropyl Fluorophosphatase: Implications for the Phosphotriesterase Mechanism
J.Am.Chem.Soc., 128, 2006
4FC1
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Ultra-high resolution neutron structure of crambin at room-temperature
分子名称: Crambin
著者Kovalevsky, A.Y, Chen, J.C.-H.
登録日2012-05-23
公開日2012-09-19
最終更新日2018-06-06
実験手法NEUTRON DIFFRACTION (1.1 Å)
主引用文献Direct observation of hydrogen atom dynamics and interactions by ultrahigh resolution neutron protein crystallography.
Proc.Natl.Acad.Sci.USA, 109, 2012
3KGG
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BU of 3kgg by Molmil
X-ray structure of perdeuterated diisopropyl fluorophosphatase (DFPase): Perdeuteration of proteins for neutron diffraction
分子名称: CALCIUM ION, Diisopropyl-fluorophosphatase
著者Blum, M.-M, Tomanicek, S.J, John, H, Hanson, B.L, terjans, H.R, Schoenborn, B.P, Langan, P, Chen, J.C.-H.
登録日2009-10-29
公開日2010-04-07
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献X-ray structure of perdeuterated diisopropyl fluorophosphatase (DFPase): perdeuteration of proteins for neutron diffraction.
Acta Crystallogr.,Sect.F, 66, 2010
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
7GMW
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BU of 7gmw 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-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
7GNJ
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BU of 7gnj 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-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
7GMH
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BU of 7gmh 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-90fd5f68-37 (Mpro-P2183)
分子名称: 3C-like proteinase, 4-[2-(3-chlorophenyl)acetamido]isoquinoline-6-carboxylic acid, 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 (1.848 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GLI
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BU of 7gli 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-af1eef35-2 (Mpro-P1982)
分子名称: 3C-like proteinase, CHLORIDE ION, 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 (1.839 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GN1
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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-8bb691af-6 (Mpro-P2263)
分子名称: 1-{[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile, 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 (1.903 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GLY
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BU of 7gly 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-5cd9ea36-23 (Mpro-P2057)
分子名称: (4S)-6-chloro-2-[(2-hydroxyethyl)(methyl)sulfamoyl]-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 (1.805 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GNH
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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-853c0ffa-9 (Mpro-P2649)
分子名称: 1-{[(3'S)-6-chloro-1'-{6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl}-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile, 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 (1.785 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GMN
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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-90fd5f68-14 (Mpro-P2205)
分子名称: 2-(3-chlorophenyl)-N-{7-[2-(pyrrolidin-1-yl)ethoxy]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 (2.195 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GIF
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BU of 7gif 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 RAL-THA-2d450e86-7 (Mpro-P0069)
分子名称: 2-(4-fluorophenyl)-N-(isoquinolin-4-yl)acetamide, 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 (1.68 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GN2
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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-e69ed63d-1 (Mpro-P2273)
分子名称: (4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-{2-oxo-2-[(propan-2-yl)amino]ethyl}-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 (1.735 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023

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