4BD0
 
 | | X-ray structure of a perdeuterated Toho-1 R274N R276N double mutant Beta-lactamase in complex with a fully deuterated boronic acid (BZB) | | 分子名称: | BENZO[B]THIOPHENE-2-BORONIC ACID, BETA-LACTAMASE TOHO-1, SULFATE ION | | 著者 | Tomanicek, S.J, Weiss, K.L, Standaert, R.F, Ostermann, A, Schrader, T.E, Ng, J.D, Coates, L. | | 登録日 | 2012-10-04 | | 公開日 | 2013-01-09 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.207 Å) | | 主引用文献 | Neutron and X-Ray Crystal Structures of a Perdeuterated Enzyme Inhibitor Complex Reveal the Catalytic Proton Network of the Toho-1 Beta-Lactamase for the Acylation Reaction.
J.Biol.Chem., 288, 2013
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4C3Q
 | | Neutron structure of a perdeuterated Toho-1 R274N R276N double mutant Beta-lactamase in complex with a fully deuterated boronic acid (BZB) at 100K | | 分子名称: | BENZO[B]THIOPHENE-2-BORONIC ACID, BETA-LACTAMASE TOHO-1 | | 著者 | Coates, L, Tomanicek, S.J, Schrader, T, Weiss, K.L, Ng, J.D, Ostermann, A. | | 登録日 | 2013-08-26 | | 公開日 | 2014-07-09 | | 最終更新日 | 2017-03-22 | | 実験手法 | NEUTRON DIFFRACTION (2.2 Å) | | 主引用文献 | Cryogenic Neutron Protein Crystallography: Routine Methods and Potential Benefits
J.Appl.Crystallogr., 47, 2014
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4BD1
 | | Neutron structure of a perdeuterated Toho-1 R274N R276N double mutant Beta-lactamase in complex with a fully deuterated boronic acid (BZB) | | 分子名称: | BENZO[B]THIOPHENE-2-BORONIC ACID, TOHO-1 BETA-LACTAMASE | | 著者 | Tomanicek, S.J, Weiss, K.L, Standaert, R.F, Ostermann, A, Schrader, T.E, Ng, J.D, Coates, L. | | 登録日 | 2012-10-04 | | 公開日 | 2013-01-16 | | 最終更新日 | 2017-03-22 | | 実験手法 | NEUTRON DIFFRACTION (2.002 Å) | | 主引用文献 | Neutron and X-Ray Crystal Structures of a Perdeuterated Enzyme Inhibitor Complex Reveal the Catalytic Proton Network of the Toho-1 Beta-Lactamase for the Acylation Reaction.
J.Biol.Chem., 288, 2013
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7KKU
 | | X-ray Counterpart to Neutron Structure of Oxidized Human MnSOD | | 分子名称: | MANGANESE (III) ION, PHOSPHATE ION, Superoxide dismutase [Mn], ... | | 著者 | Azadmanesh, J, Lutz, W.E, Coates, L, Weiss, K.L, Borgstahl, G.E.O. | | 登録日 | 2020-10-28 | | 公開日 | 2021-04-21 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | Direct detection of coupled proton and electron transfers in human manganese superoxide dismutase.
Nat Commun, 12, 2021
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7KLB
 | | X-ray Counterpart to Neutron Structure of Reduced Human MnSOD | | 分子名称: | MANGANESE (II) ION, PHOSPHATE ION, POTASSIUM ION, ... | | 著者 | Azadmanesh, J, Lutz, W.E, Coates, L, Weiss, K.L, Borgstahl, G.E.O. | | 登録日 | 2020-10-29 | | 公開日 | 2021-04-21 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.16 Å) | | 主引用文献 | Direct detection of coupled proton and electron transfers in human manganese superoxide dismutase.
Nat Commun, 12, 2021
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7KKS
 | | Neutron structure of Oxidized Human MnSOD | | 分子名称: | MANGANESE (III) ION, Superoxide dismutase [Mn], mitochondrial | | 著者 | Azadmanesh, J, Lutz, W.E, Coates, L, Weiss, K.L, Borgstahl, G.E.O. | | 登録日 | 2020-10-28 | | 公開日 | 2021-04-21 | | 最終更新日 | 2023-10-18 | | 実験手法 | NEUTRON DIFFRACTION (2.2 Å) | | 主引用文献 | Direct detection of coupled proton and electron transfers in human manganese superoxide dismutase.
Nat Commun, 12, 2021
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7KKW
 | | Neutron structure of Reduced Human MnSOD | | 分子名称: | MANGANESE (II) ION, Superoxide dismutase [Mn], mitochondrial, ... | | 著者 | Azadmanesh, J, Lutz, W.E, Coates, L, Weiss, K.L, Borgstahl, G.E.O. | | 登録日 | 2020-10-28 | | 公開日 | 2021-04-21 | | 最終更新日 | 2024-04-10 | | 実験手法 | NEUTRON DIFFRACTION (2.3 Å) | | 主引用文献 | Direct detection of coupled proton and electron transfers in human manganese superoxide dismutase.
Nat Commun, 12, 2021
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6E21
 | | Joint X-ray/neutron structure of PKAc with products Sr2-ADP and phosphorylated peptide SP20 | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, STRONTIUM ION, cAMP-dependent protein kinase catalytic subunit alpha, ... | | 著者 | Kovalevsky, A, Gerlits, O.O, Taylor, S. | | 登録日 | 2018-07-10 | | 公開日 | 2019-04-03 | | 最終更新日 | 2023-10-25 | | 実験手法 | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | | 主引用文献 | Zooming in on protons: Neutron structure of protein kinase A trapped in a product complex.
Sci Adv, 5, 2019
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8EUA
 | | Structure of SARS-CoV2 PLpro bound to a covalent inhibitor | | 分子名称: | Papain-like protease nsp3, SULFATE ION, ZINC ION, ... | | 著者 | Mathews, I.I, Pokhrel, S, Wakatsuki, S. | | 登録日 | 2022-10-18 | | 公開日 | 2023-04-05 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | | 主引用文献 | Potent and selective covalent inhibition of the papain-like protease from SARS-CoV-2.
Nat Commun, 14, 2023
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7RLS
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-68 | | 分子名称: | 3C-like proteinase, 6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione | | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | | 登録日 | 2021-07-26 | | 公開日 | 2021-11-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
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7RNK
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-71 | | 分子名称: | 3C-like proteinase, 6-{4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(3H,5H)-dione | | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | | 登録日 | 2021-07-29 | | 公開日 | 2021-11-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
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7RM2
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with Mcule-CSR-494190-S1 | | 分子名称: | 3C-like proteinase, 6-[4-(3,5-dichloro-4-methylphenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione | | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | | 登録日 | 2021-07-26 | | 公開日 | 2021-11-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
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7RME
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-52 | | 分子名称: | 3C-like proteinase, 6-{4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione | | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | | 登録日 | 2021-07-27 | | 公開日 | 2021-11-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
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7RMT
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-70 | | 分子名称: | 2-chloro-4-[4-(2,6-dioxo-1,2,5,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]benzaldehyde, 3C-like proteinase | | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | | 登録日 | 2021-07-28 | | 公開日 | 2021-11-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
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7RNH
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-45 | | 分子名称: | 3C-like proteinase, 6-[4-(4-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione | | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | | 登録日 | 2021-07-29 | | 公開日 | 2021-11-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
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7RMB
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-78 | | 分子名称: | 3C-like proteinase, 6-[4-(4-bromo-3-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione | | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | | 登録日 | 2021-07-27 | | 公開日 | 2021-11-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
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7RN4
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-69 | | 分子名称: | 3C-like proteinase, 6-[4-(3,4-dichlorophenyl)piperidine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione | | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | | 登録日 | 2021-07-29 | | 公開日 | 2021-11-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
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7RMZ
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-63 | | 分子名称: | 3C-like proteinase, 6-{4-[3-chloro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione | | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | | 登録日 | 2021-07-28 | | 公開日 | 2021-11-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
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7SI9
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with PF-07321332 | | 分子名称: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | | 登録日 | 2021-10-12 | | 公開日 | 2021-10-20 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease
Nat Commun, 13, 2022
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7TFR
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with NBH-2 | | 分子名称: | (1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | | 登録日 | 2022-01-07 | | 公開日 | 2022-03-02 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease
Nat Commun, 13, 2022
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7TEH
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-2 | | 分子名称: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | | 登録日 | 2022-01-05 | | 公開日 | 2022-03-02 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease
Nat Commun, 13, 2022
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7TDU
 | | Joint X-ray/neutron structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-1 | | 分子名称: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxo(1-~2~H)pyrrolidin-3-yl]propan-2-yl}-3-{N-[tert-butyl(~2~H)carbamoyl]-3-methyl-L-(N-~2~H)valyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-(~2~H)carboxamide, 3C-like proteinase | | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | | 登録日 | 2022-01-03 | | 公開日 | 2022-03-02 | | 最終更新日 | 2024-04-03 | | 実験手法 | NEUTRON DIFFRACTION (1.85 Å), X-RAY DIFFRACTION | | 主引用文献 | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease
Nat Commun, 13, 2022
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7TUR
 | | Joint X-ray/neutron structure of aspastate aminotransferase (AAT) in complex with pyridoxamine 5'-phosphate (PMP) | | 分子名称: | 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-2-METHYL-SUCCINIC ACID, 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, Aspartate aminotransferase, ... | | 著者 | Drago, V.N, Kovalevsky, A.Y, Dajnowicz, S, Mueser, T.C. | | 登録日 | 2022-02-03 | | 公開日 | 2022-09-28 | | 最終更新日 | 2023-10-25 | | 実験手法 | NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION | | 主引用文献 | An N⋯H⋯N low-barrier hydrogen bond preorganizes the catalytic site of aspartate aminotransferase to facilitate the second half-reaction.
Chem Sci, 13, 2022
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5KSC
 | | E166A/R274N/R276N Toho-1 Beta-lactamase aztreonam acyl-enzyme intermediate | | 分子名称: | 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid, Beta-lactamase Toho-1 | | 著者 | Vandavasi, V.G, Langan, P.S, Weiss, K, Parks, J.M, Cooper, J.B, Ginell, S.L, Coates, L. | | 登録日 | 2016-07-08 | | 公開日 | 2016-11-09 | | 最終更新日 | 2019-12-04 | | 実験手法 | NEUTRON DIFFRACTION (2.1 Å) | | 主引用文献 | Active-Site Protonation States in an Acyl-Enzyme Intermediate of a Class A beta-Lactamase with a Monobactam Substrate.
Antimicrob. Agents Chemother., 61, 2017
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6WIQ
 | | Crystal structure of the co-factor complex of NSP7 and the C-terminal domain of NSP8 from SARS CoV-2 | | 分子名称: | Non-structural protein 7, Non-structural protein 8 | | 著者 | Wilamowski, M, Kim, Y, Jedrzejczak, R, Maltseva, N, Endres, M, Godzik, A, Michalska, K, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | 登録日 | 2020-04-10 | | 公開日 | 2020-04-22 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | | 主引用文献 | Transient and stabilized complexes of Nsp7, Nsp8, and Nsp12 in SARS-CoV-2 replication.
Biophys.J., 120, 2021
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