3OWN
 
 | | Potent macrocyclic renin inhibitors | | 分子名称: | (2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4R,13S)-18-[methyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-hexaen-13-yl]-N-(2-methylpropyl)butanamide, (2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4S,13S)-18-[methyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-hexaen-13-yl]-N-(2-methylpropyl)butanamide, ACETATE ION, ... | | 著者 | Borkakoti, N, Derbyshire, D. | | 登録日 | 2010-09-20 | | 公開日 | 2010-12-15 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Design and synthesis of potent macrocyclic renin inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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4GTM
 | | FTase in complex with BMS analogue 11 | | 分子名称: | 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl hexylcarbamate, DIMETHYL SULFOXIDE, FARNESYL DIPHOSPHATE, ... | | 著者 | Guo, Z, Stigter, E.A, Bon, R.S, Waldmann, H, Blankenfeldt, W, Goody, R.S. | | 登録日 | 2012-08-28 | | 公開日 | 2012-10-24 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Development of Selective, Potent RabGGTase Inhibitors
J.Med.Chem., 55, 2012
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4OB3
 | | Crystal Structure of Nitrile Hydratase from Pseudonocardia thermophila : A Reference Structure to Boronic Acid Inhibition of Nitrile Hydratase | | 分子名称: | COBALT (II) ION, Cobalt-containing nitrile hydratase subunit alpha, Cobalt-containing nitrile hydratase subunit beta, ... | | 著者 | Rui, W, Salette, M, Ruslan, S, Richard, H, Dali, L. | | 登録日 | 2014-01-06 | | 公開日 | 2014-11-26 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | | 主引用文献 | The active site sulfenic acid ligand in nitrile hydratases can function as a nucleophile.
J.Am.Chem.Soc., 136, 2014
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7H8O
 | | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1203748449 (CHIKV_MacB-x1268) | | 分子名称: | 1H-imidazole-2-sulfonamide, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | | 登録日 | 2024-04-26 | | 公開日 | 2024-05-29 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
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5REE
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2217052426 | | 分子名称: | (2R,3R)-1-benzyl-2-methylpiperidin-3-ol, 3C-like proteinase, DIMETHYL SULFOXIDE | | 著者 | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | 登録日 | 2020-03-15 | | 公開日 | 2020-03-25 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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4OI5
 | | Glycerol-free structure of thermolysin in complex with ubtln58 | | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-1-((3,3-dimethylbutyl)amino)-4-methyl-1-oxopentan-2-yl)phosphonamidic acid, ... | | 著者 | Krimmer, S.G, Heine, A, Klebe, G. | | 登録日 | 2014-01-18 | | 公開日 | 2014-04-02 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors.
Chemmedchem, 9, 2014
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7H92
 | | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z104472798 (CHIKV_MacB-x1353) | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-AMINOTHIAZOLE, CHLORIDE ION, ... | | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | | 登録日 | 2024-04-26 | | 公開日 | 2024-05-29 | | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | | 主引用文献 | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
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5REU
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102395 | | 分子名称: | 2-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile, 3C-like proteinase, DIMETHYL SULFOXIDE | | 著者 | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | 登録日 | 2020-03-15 | | 公開日 | 2020-03-25 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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7H7U
 | | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with POB0112 (CHIKV_MacB-x0997) | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | | 登録日 | 2024-04-26 | | 公開日 | 2024-05-29 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
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5RG1
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00024905 | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide | | 著者 | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | 登録日 | 2020-03-18 | | 公開日 | 2020-04-15 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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7H8H
 | | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z89269461 (CHIKV_MacB-x1188) | | 分子名称: | (5S)-1-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | | 登録日 | 2024-04-26 | | 公開日 | 2024-05-29 | | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | | 主引用文献 | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
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7H8Z
 | | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z104511114 (CHIKV_MacB-x1335) | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(methylsulfanyl)aniline, CHLORIDE ION, ... | | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | | 登録日 | 2024-04-26 | | 公開日 | 2024-05-29 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
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6R9K
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7H9I
 | | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z68590124 (CHIKV_MacB-x1445) | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | | 登録日 | 2024-04-26 | | 公開日 | 2024-05-29 | | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | | 主引用文献 | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
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4ODE
 | | Co-Crystal Structure of MDM2 with Inhibitor Compound 4 | | 分子名称: | (2-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}-1,3-thiazol-5-yl)acetic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | | 著者 | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | | 登録日 | 2014-01-10 | | 公開日 | 2014-04-02 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres.
J.Med.Chem., 57, 2014
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7H80
 | | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z57127349 (CHIKV_MacB-x1112) | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | | 登録日 | 2024-04-26 | | 公開日 | 2024-05-29 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
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7H8G
 | | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z228586860 (CHIKV_MacB-x1185) | | 分子名称: | (2-fluorophenyl)(piperazin-1-yl)methanone, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | | 登録日 | 2024-04-26 | | 公開日 | 2024-05-29 | | 実験手法 | X-RAY DIFFRACTION (1.37 Å) | | 主引用文献 | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
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7H91
 | | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56347237 (CHIKV_MacB-x1338) | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | | 登録日 | 2024-04-26 | | 公開日 | 2024-05-29 | | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | | 主引用文献 | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
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5RHV
 | | PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z62645406 | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 2-methoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide, ... | | 著者 | Godoy, A.S, Mesquita, N.C.M.R, Oliva, G. | | 登録日 | 2020-05-25 | | 公開日 | 2020-06-10 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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3B1N
 | | Structure of Burkholderia thailandensis nucleoside kinase (BthNK) in complex with ADP-mizoribine | | 分子名称: | 5-hydroxy-1-(beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide, ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, ... | | 著者 | Yasutake, Y, Ota, H, Hino, E, Sakasegawa, S, Tamura, T. | | 登録日 | 2011-07-05 | | 公開日 | 2011-11-02 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Structures of Burkholderia thailandensis nucleoside kinase: implications for the catalytic mechanism and nucleoside selectivity
Acta Crystallogr.,Sect.D, 67, 2011
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1RWZ
 | | Crystal Structure of Proliferating Cell Nuclear Antigen (PCNA) from A. fulgidus | | 分子名称: | DNA polymerase sliding clamp | | 著者 | Chapados, B.R, Hosfield, D.J, Han, S, Qiu, J, Yelent, B, Shen, B, Tainer, J.A. | | 登録日 | 2003-12-17 | | 公開日 | 2004-01-27 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structural Basis for FEN-1 Substrate Specificity and PCNA-Mediated Activation in DNA Replication and Repair
Cell(Cambridge,Mass.), 116, 2004
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7H7C
 | | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z31504642 (CHIKV_MacB-x0692) | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-methoxy-N-phenylacetamide, CHLORIDE ION, ... | | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | | 登録日 | 2024-04-26 | | 公開日 | 2024-05-29 | | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | | 主引用文献 | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
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7H7O
 | | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z952016136 (CHIKV_MacB-x0894) | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-chloro-1H-benzimidazole, CHLORIDE ION, ... | | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | | 登録日 | 2024-04-26 | | 公開日 | 2024-05-29 | | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | | 主引用文献 | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
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7H7X
 | | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with NCL-00024672 (CHIKV_MacB-x1091) | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-bromo-1-(2-hydroxyethyl)pyridin-2(1H)-one, CHLORIDE ION, ... | | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | | 登録日 | 2024-04-26 | | 公開日 | 2024-05-29 | | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | | 主引用文献 | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
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7KJ9
 | | Wild-type epi-isozizaene synthase: complex with 3 Mg2+ and risedronate | | 分子名称: | 1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID, MAGNESIUM ION, SULFATE ION, ... | | 著者 | Ronnebaum, T.A, Gardner, S.M, Christianson, D.W. | | 登録日 | 2020-10-26 | | 公開日 | 2020-12-16 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | An Aromatic Cluster in the Active Site of epi -Isozizaene Synthase Is an Electrostatic Toggle for Divergent Terpene Cyclization Pathways.
Biochemistry, 59, 2020
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