8DRZ
 
 | | Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp13-nsp14 (C13) cut site sequence | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Lee, J, Kenward, C, Worrall, L.J, Vuckovic, M, Paetzel, M, Strynadka, N.C.J. | | 登録日 | 2022-07-21 | | 公開日 | 2022-09-28 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | X-ray crystallographic characterization of the SARS-CoV-2 main protease polyprotein cleavage sites essential for viral processing and maturation.
Nat Commun, 13, 2022
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7U33
 | | Crystal structure of human GSK3B in complex with ARN9133 | | 分子名称: | 3-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]-N,N-dimethylazetidine-1-sulfonamide, CHLORIDE ION, Glycogen synthase kinase-3 beta | | 著者 | Tripathi, S.K, Balboni, B, Giabbai, B, Storici, P, Girotto, S, Cavalli, A. | | 登録日 | 2022-02-25 | | 公開日 | 2022-04-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays.
Int J Mol Sci, 23, 2022
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6B7F
 | | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-3,3-dimethyl-4-(5-vinyl-1H-imidazol-1-yl)isochroman-1-one | | 分子名称: | (4R)-4-(5-ethenyl-1H-imidazol-1-yl)-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIMETHYL SULFOXIDE, ... | | 著者 | Proudfoot, A.W, Bussiere, D, Lingel, A. | | 登録日 | 2017-10-03 | | 公開日 | 2017-12-27 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.562 Å) | | 主引用文献 | High-Confidence Protein-Ligand Complex Modeling by NMR-Guided Docking Enables Early Hit Optimization.
J. Am. Chem. Soc., 139, 2017
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7WWR
 | | Structure of a triple-helix region of human collagen type III from Trautec | | 分子名称: | Collagen alpha-1(III) chain | | 著者 | Qian, S, Li, H, Fan, X, Tian, X, Li, J, Wang, L, Chu, Y. | | 登録日 | 2022-02-14 | | 公開日 | 2022-04-06 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Structure of a triple-helix region of human collagen type III from Trautec
To Be Published
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4Z3N
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7N7H
 | | X-ray crystal structure of Viperin-like enzyme from Nematostella vectensis | | 分子名称: | CYTIDINE-5'-TRIPHOSPHATE, IRON/SULFUR CLUSTER, S-ADENOSYLMETHIONINE, ... | | 著者 | Grove, T.L, Almo, S.C, Bonanno, J.B, Lachowicz, J.C, Gizzi, A.G. | | 登録日 | 2021-06-10 | | 公開日 | 2021-07-07 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | Structural Insight into the Substrate Scope of Viperin and Viperin-like Enzymes from Three Domains of Life.
Biochemistry, 60, 2021
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7WWN
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7U2Z
 | | Crystal structure of human GSK3B in complex with G12 | | 分子名称: | (3R)-1-[3-(2-fluorophenyl)propanoyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide, CHLORIDE ION, Glycogen synthase kinase-3 beta | | 著者 | Tripathi, S.K, Balboni, B, Giabbai, B, Storici, P, Girotto, S, Cavalli, A. | | 登録日 | 2022-02-25 | | 公開日 | 2022-04-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | | 主引用文献 | Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays.
Int J Mol Sci, 23, 2022
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4Z4B
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8PRI
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8PRL
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7U31
 | | Crystal structure of human GSK3B in complex with G5 | | 分子名称: | 5-(4-fluorophenyl)-4-[1-(methanesulfonyl)azetidin-3-yl]pyrimidin-2-amine, CHLORIDE ION, Glycogen synthase kinase-3 beta | | 著者 | Tripathi, S.K, Balboni, B, Giabbai, B, Storici, P, Girotto, S, Cavalli, A. | | 登録日 | 2022-02-25 | | 公開日 | 2022-04-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.38 Å) | | 主引用文献 | Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays.
Int J Mol Sci, 23, 2022
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7XAN
 | | Structure of a triple-helix region of human collagen type III from Trautec | | 分子名称: | Collagen alpha-1(III) chain | | 著者 | Qian, S, Li, H, Fan, X, Tian, X, Li, J, Wang, L, Chu, Y. | | 登録日 | 2022-03-18 | | 公開日 | 2022-04-06 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Structure of a triple-helix region of human collagen type III from Trautec
To Be Published
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8PTV
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6BA0
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6VMF
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8DS2
 | | Structure of SARS-CoV-2 Mpro in complex with the nsp13-nsp14 (C13) cut site sequence (form 2) | | 分子名称: | 3C-like proteinase nsp5, GLYCEROL, SODIUM ION | | 著者 | Lee, J, Kenward, C, Worrall, L.J, Vuckovic, M, Paetzel, M, Strynadka, N.C.J. | | 登録日 | 2022-07-21 | | 公開日 | 2022-09-28 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | X-ray crystallographic characterization of the SARS-CoV-2 main protease polyprotein cleavage sites essential for viral processing and maturation.
Nat Commun, 13, 2022
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6PG8
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4ZOK
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8PGG
 | | Crystal structure of the metallo-beta-lactamase VIM1 with 2954 | | 分子名称: | 3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-7-[(1~{S})-1-(2-oxidanylidene-1~{H}-pyridin-3-yl)ethyl]-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION | | 著者 | Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. | | 登録日 | 2023-06-18 | | 公開日 | 2024-07-10 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Crystal structure of the metallo-beta-lactamase VIM1 with 2954
To Be Published
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8PTS
 | | human GUK1 in complex with compound AT8001 | | 分子名称: | GLYCEROL, Guanylate kinase, [(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate | | 著者 | Zimberger, C, Canard, B, Ferron, F. | | 登録日 | 2023-07-14 | | 公開日 | 2024-07-24 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | Structural and functional basis for metabolic activation of the antiviral drug Bemnifosbuvir
To Be Published
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8PG2
 | | Crystal structure of the metallo-beta-lactamase VIM1 with 2728 | | 分子名称: | 7-[(1~{S})-1-[5-(3-azanylpropyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, DIMETHYL SULFOXIDE, ... | | 著者 | Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. | | 登録日 | 2023-06-18 | | 公開日 | 2024-07-10 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Crystal structure of the metallo-beta-lactamase VIM1 with 2728
To Be Published
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8DS1
 | | Structure of SARS-CoV-2 Mpro in complex with nsp12-nsp13 (C12) cut site sequence | | 分子名称: | 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER, SODIUM ION | | 著者 | Lee, J, Kenward, C, Worrall, L.J, Vuckovic, M, Paetzel, M, Strynadka, N.C.J. | | 登録日 | 2022-07-21 | | 公開日 | 2022-09-28 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | | 主引用文献 | X-ray crystallographic characterization of the SARS-CoV-2 main protease polyprotein cleavage sites essential for viral processing and maturation.
Nat Commun, 13, 2022
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8PGT
 | | Crystal structure of the metallo-beta-lactamase VIM1 with 3393 | | 分子名称: | 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(5-oxidanylpyridin-3-yl)-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION | | 著者 | Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. | | 登録日 | 2023-06-18 | | 公開日 | 2024-07-10 | | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | | 主引用文献 | Crystal structure of the metallo-beta-lactamase VIM1 with 3393
To Be Published
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7TIV
 | | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB48 | | 分子名称: | (1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, MAGNESIUM ION | | 著者 | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | | 登録日 | 2022-01-14 | | 公開日 | 2022-05-04 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | | 主引用文献 | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19.
Nat Commun, 13, 2022
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