3R5V
 
 | | The structure of calcium bound Thermococcus thioreducens inorganic pyrophosphatase at 298K | | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, ... | | 著者 | Hughes, R.C, Meehan, E.J, Coates, L, Ng, J.D. | | 登録日 | 2011-03-19 | | 公開日 | 2012-03-28 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | The structure of calcium bound Thermococcus thioreducens inorganic pyrophosphatase at 298K
To be Published
|
|
8FIG
 | |
8GFO
 | |
8GFU
 | |
8GFR
 | | Room temperature X-ray structure of truncated SARS-CoV-2 main protease C145A mutant, residues 1-304, in complex with NBH2 | | 分子名称: | (1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-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 nsp5 | | 著者 | Kovalevsky, A, Coates, L. | | 登録日 | 2023-03-08 | | 公開日 | 2023-07-12 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Contribution of the catalytic dyad of SARS-CoV-2 main protease to binding covalent and noncovalent inhibitors.
J.Biol.Chem., 299, 2023
|
|
8GFK
 | |
8GFN
 | | Room temperature X-ray structure of truncated SARS-CoV-2 main protease C145A mutant, residues 1-304, in complex with BBH1 | | 分子名称: | (1R,2S,5S)-N-{(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | 著者 | Kovalevsky, A, Coates, L. | | 登録日 | 2023-03-08 | | 公開日 | 2023-07-12 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Contribution of the catalytic dyad of SARS-CoV-2 main protease to binding covalent and noncovalent inhibitors.
J.Biol.Chem., 299, 2023
|
|
5TY5
 | | Neutron structure from microgravity-grown crystals of Inorganic Pyrophosphatase from Thermococcus theoreducens | | 分子名称: | Inorganic pyrophosphatase | | 著者 | Inoguchi, N, Coates, L, Morris, M.L, Singhal, A, Monaco, D.A, Garcia-Ruiz, J.M, Pusey, M.L, Ng, J.D. | | 登録日 | 2016-11-18 | | 公開日 | 2017-11-22 | | 最終更新日 | 2023-10-04 | | 実験手法 | NEUTRON DIFFRACTION (2.3 Å) | | 主引用文献 | Structure-function analysis of the neutron crystallographic structure of inorganic pyrophosphatase determined from microgravity-grown crystals
Acta Crystallogr.,Sect.A, 73, 2017
|
|
6WQF
 | |
5A92
 | | 15K X-ray structure with Cefotaxime: Exploring the Mechanism of beta- Lactam Ring Protonation in the Class A beta-lactamase Acylation Mechanism Using Neutron and X-ray Crystallography | | 分子名称: | BETA-LACTAMASE CTX-M-97, CEFOTAXIME, C3' cleaved, ... | | 著者 | Vandavasi, V.G, Weiss, K.L, Cooper, J.B, Erskine, P.T, Tomanicek, S.J, Ostermann, A, Schrader, T.E, Ginell, S.L, Coates, L. | | 登録日 | 2015-07-17 | | 公開日 | 2015-12-16 | | 最終更新日 | 2018-10-03 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | Exploring the Mechanism of Beta-Lactam Ring Protonation in the Class a Beta-Lactamase Acylation Mechanism Using Neutron and X-Ray Crystallography.
J.Med.Chem., 59, 2016
|
|
9CMJ
 | |
9CMN
 | |
9CMU
 | | Room-temperature X-ray structure of SARS-CoV-2 main protease drug resistant mutant (L50F, E166V) in complex with ensitrelvir (ESV) | | 分子名称: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | | 著者 | Kovalevsky, A, Coates, L, Gerlits, O. | | 登録日 | 2024-07-15 | | 公開日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Effects of SARS-CoV-2 Main Protease Mutations at Positions L50, E166, and L167 Rendering Resistance to Covalent and Noncovalent Inhibitors.
J.Med.Chem., 2024
|
|
9CMS
 | | Room-temperature X-ray structure of SARS-CoV-2 main protease drug resistant mutant (E166V) in complex with ensitrelvir (ESV) | | 分子名称: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | | 著者 | Kovalevsky, A, Coates, L, Gerlits, O. | | 登録日 | 2024-07-15 | | 公開日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Effects of SARS-CoV-2 Main Protease Mutations at Positions L50, E166, and L167 Rendering Resistance to Covalent and Noncovalent Inhibitors.
J.Med.Chem., 2024
|
|
5G18
 | | Direct Observation of Active-site Protonation States in a Class A beta lactamase with a monobactam substrate | | 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 CTX-M-97, SULFATE ION | | 著者 | Vandavasi, V.G, Weiss, K.L, Parks, J.M, Cooper, J.B, Ginell, S.L, Coates, L. | | 登録日 | 2016-03-23 | | 公開日 | 2016-11-09 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.1 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
|
|
4P7B
 | | Crystal structure of S. typhimurium peptidyl-tRNA hydrolase | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Peptidyl-tRNA hydrolase | | 著者 | Vandavasi, V.G, McFeeters, R.L, Taylor-Creel, K, Coates, L, McFeeters, H. | | 登録日 | 2014-03-26 | | 公開日 | 2014-07-09 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Recombinant production, crystallization and X-ray crystallographic structure determination of peptidyl-tRNA hydrolase from Salmonella typhimurium.
Acta Crystallogr.,Sect.F, 70, 2014
|
|
5A93
 | | 293K Joint X-ray Neutron with Cefotaxime: EXPLORING THE MECHANISM OF BETA-LACTAM RING PROTONATION IN THE CLASS A BETA-LACTAMASE ACYLATION MECHANISM USING NEUTRON AND X-RAY CRYSTALLOGRAPHY | | 分子名称: | BETA-LACTAMASE CTX-M-97, CEFOTAXIME, C3' cleaved, ... | | 著者 | Vandavasi, V.G, Weiss, K.L, Cooper, J.B, Erskine, P.T, Tomanicek, S.J, Ostermann, A, Schrader, T.E, Ginell, S.L, Coates, L. | | 登録日 | 2015-07-17 | | 公開日 | 2015-12-16 | | 最終更新日 | 2024-10-09 | | 実験手法 | NEUTRON DIFFRACTION (1.598 Å), X-RAY DIFFRACTION | | 主引用文献 | Exploring the Mechanism of Beta-Lactam Ring Protonation in the Class a Beta-Lactamase Acylation Mechanism Using Neutron and X-Ray Crystallography.
J.Med.Chem., 59, 2016
|
|
7LTJ
 | | Room-temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with a non-covalent inhibitor Mcule-5948770040 | | 分子名称: | 3C-like proteinase, 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione | | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | | 登録日 | 2021-02-19 | | 公開日 | 2021-03-03 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor.
J.Chem.Inf.Model., 62, 2022
|
|
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
|
|
8DL9
 | |
8DLB
 | | Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z2799209083 | | 分子名称: | 1-[(5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one, 3C-like proteinase | | 著者 | Kovalevsky, A.Y, Coates, L, Kneller, D.W. | | 登録日 | 2022-07-07 | | 公開日 | 2023-05-17 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2.
J.Chem.Inf.Model., 63, 2023
|
|
8DMD
 | |
5A90
 | | 100K Neutron Ligand Free: Exploring the Mechanism of beta-Lactam Ring Protonation in the Class A beta-lactamase Acylation Mechanism Using Neutron and X-ray Crystallography | | 分子名称: | BETA-LACTAMASE CTX-M-97 | | 著者 | Vandavasi, V.G, Weiss, K.L, Cooper, J.B, Erskine, P.T, Tomanicek, S.J, Ostermann, A, Schrader, T.E, Ginell, S.L, Coates, L. | | 登録日 | 2015-07-17 | | 公開日 | 2015-12-16 | | 最終更新日 | 2024-05-08 | | 実験手法 | NEUTRON DIFFRACTION (1.7 Å) | | 主引用文献 | Exploring the Mechanism of Beta-Lactam Ring Protonation in the Class a Beta-Lactamase Acylation Mechanism Using Neutron and X-Ray Crystallography.
J.Med.Chem., 59, 2016
|
|
5A91
 | | 15K X-ray ligand free: Exploring the Mechanism of beta-Lactam Ring Protonation in the Class A beta-lactamase Acylation Mechanism Using Neutron and X-ray Crystallography | | 分子名称: | Beta-lactamase Toho-1, SULFATE ION | | 著者 | Vandavasi, V.G, Weiss, K.L, Cooper, J.B, Erskine, P.T, Tomanicek, S.J, Ostermann, A, Schrader, T.E, Ginell, S.L, Coates, L. | | 登録日 | 2015-07-17 | | 公開日 | 2015-12-16 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Exploring the Mechanism of Beta-Lactam Ring Protonation in the Class a Beta-Lactamase Acylation Mechanism Using Neutron and X-Ray Crystallography.
J.Med.Chem., 59, 2016
|
|
2INQ
 | | Neutron Crystal Structure of Escherichia coli Dihydrofolate Reductase Bound to the Anti-cancer drug, Methotrexate | | 分子名称: | Dihydrofolate reductase, N-(4-{[(2,4-DIAMINOPTERIDIN-1-IUM-6-YL)METHYL](METHYL)AMINO}BENZOYL)-L-GLUTAMIC ACID | | 著者 | Bennett, B.C, Langan, P.A, Coates, L, Schoenborn, B, Dealwis, C.G. | | 登録日 | 2006-10-08 | | 公開日 | 2007-02-06 | | 最終更新日 | 2023-08-30 | | 実験手法 | NEUTRON DIFFRACTION (2.2 Å) | | 主引用文献 | Neutron diffraction studies of Escherichia coli dihydrofolate reductase complexed with methotrexate.
Proc.Natl.Acad.Sci.Usa, 103, 2006
|
|
