7H8D
 
 | | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z281773378 (CHIKV_MacB-x1175) | | 分子名称: | 4-(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine, 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 (1.61 Å) | | 主引用文献 | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
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5RKY
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z1796014543 | | 分子名称: | 1-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide, PH-interacting protein | | 著者 | Grosjean, H, Aimon, A, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Biggin, P.C. | | 登録日 | 2020-06-02 | | 公開日 | 2020-06-17 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | | 主引用文献 | PanDDA analysis group deposition of ground-state model
To Be Published
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7H6R
 | | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1154747269 (CHIKV_MacB-x0314) | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-(2-hydroxyethyl)pyrimidin-4(3H)-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 (1.42 Å) | | 主引用文献 | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
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7H7T
 | | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z385370362 (CHIKV_MacB-x0969) | | 分子名称: | (2,3-dihydro-1-benzofuran-5-yl)methanol, 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 (1.34 Å) | | 主引用文献 | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
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4HDC
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7D61
 | | Cryo-EM Structure of human CALHM5 in the presence of EDTA | | 分子名称: | 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHATE, Calcium homeostasis modulator protein 5 | | 著者 | Liu, J, Guan, F.H, Wu, J, Wan, F.T, Lei, M, Ye, S. | | 登録日 | 2020-09-28 | | 公開日 | 2020-12-23 | | 最終更新日 | 2024-10-23 | | 実験手法 | ELECTRON MICROSCOPY (2.8 Å) | | 主引用文献 | Cryo-EM structures of human calcium homeostasis modulator 5.
Cell Discov, 6, 2020
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5RFP
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102190 | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide | | 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 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.03 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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7H9C
 | | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z31721188 (CHIKV_MacB-x1421) | | 分子名称: | (3-hydroxyphenyl)(morpholin-4-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 (1.41 Å) | | 主引用文献 | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
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2YIW
 | | triazolopyridine inhibitors of p38 kinase | | 分子名称: | 1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, MITOGEN-ACTIVATED PROTEIN KINASE 14 | | 著者 | Millan, D.S, Anderson, M, Bunnage, M.E, Burrows, J.L, Butcher, K.J, Dodd, P.G, Evans, T.J, Fairman, D.A, Hughes, S.J, Irving, S.L, Kilty, I.C, Lemaitre, A, Lewthwaite, R.A, Mahnke, A, Mathais, J.P, Philip, J, Phillips, C, Smith, R.T, Stefamiak, M.H, Yeadon, M. | | 登録日 | 2011-05-17 | | 公開日 | 2011-11-30 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Design and Synthesis of Inhaled P38 Inhibitors for the Treatment of Chronic Obstructive Pulmonary Disease.
J.Med.Chem., 54, 2011
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4LV2
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5RHL
 | | PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z425387594 | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 1-(2-ethoxyphenyl)piperazine, ... | | 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 (1.43 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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4DQM
 | | Revealing a marine natural product as a novel agonist for retinoic acid receptors with a unique binding mode and antitumor activity | | 分子名称: | (5S)-4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohex-1-en-1-yl)deca-3,7-dien-1-yl]-5-hydroxyfuran-2(5H)-one, Nuclear receptor coactivator 1, Retinoic acid receptor alpha | | 著者 | Wang, S, Wang, Z, Lin, S, Zheng, W, Wang, R, Jin, S, Chen, J, Jin, L, Li, Y. | | 登録日 | 2012-02-16 | | 公開日 | 2012-10-03 | | 最終更新日 | 2024-12-25 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | Revealing a natural marine product as a novel agonist for retinoic acid receptors with a unique binding mode and inhibitory effects on cancer cells.
Biochem.J., 446, 2012
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4OMJ
 | | Crystal structure of SPF bound to 2,3-oxidosqualene | | 分子名称: | (3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane, CHLORIDE ION, SEC14-like protein 2, ... | | 著者 | Christen, M, Marcaida, M.J, Lamprakis, C, Cascella, M, Stocker, A. | | 登録日 | 2014-01-27 | | 公開日 | 2015-04-15 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Structural insights on cholesterol endosynthesis: Binding of squalene and 2,3-oxidosqualene to supernatant protein factor.
J.Struct.Biol., 190, 2015
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4HYH
 | | X-RAY Crystal structure of compound 39 bound to human chk1 kinase domain | | 分子名称: | 2-(6-methoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[4-(piperazin-1-yl)pyridin-3-yl]-1,3-thiazole-4-carboxamide, Serine/threonine-protein kinase Chk1 | | 著者 | Fischmann, T.O. | | 登録日 | 2012-11-13 | | 公開日 | 2013-03-06 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Structure-based design and optimization of 2-aminothiazole-4-carboxamide as a new class of CHK1 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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4DI2
 | | Crystal structure of BACE1 in complex with hydroxyethylamine inhibitor 37 | | 分子名称: | (2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide, Beta-secretase 1, GLYCEROL | | 著者 | Whittington, D.A, Long, A.M. | | 登録日 | 2012-01-30 | | 公開日 | 2012-10-10 | | 最終更新日 | 2024-11-27 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Design and synthesis of potent, orally efficacious hydroxyethylamine derived beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors.
J.Med.Chem., 55, 2012
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7HIR
 | | Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188468-02 (CHIKV_MacB-x2352) | | 分子名称: | 5-({3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyridin-2-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Almahli, H, Balcomb, B.H, Capkin, E, Chandran, A.V, Chen, W, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Saleem, R.S.Z, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Todd, M.H, Fearon, D, von Delft, F. | | 登録日 | 2024-10-04 | | 公開日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center
To Be Published
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6NAV
 | | Cryo-EM reconstruction of Sulfolobus islandicus LAL14/1 Pilus | | 分子名称: | M9UD72 | | 著者 | Wang, F, Cvirkaite-Krupovic, V, Prangishvili, D, Krupovic, M, Egelman, E.H. | | 登録日 | 2018-12-06 | | 公開日 | 2019-05-08 | | 最終更新日 | 2024-03-20 | | 実験手法 | ELECTRON MICROSCOPY (4.1 Å) | | 主引用文献 | An extensively glycosylated archaeal pilus survives extreme conditions.
Nat Microbiol, 4, 2019
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4M22
 | | Crystal Structure of small molecule acrylamide 16 covalently bound to K-Ras G12C | | 分子名称: | 1-{4-[(2,4-dichlorophenoxy)acetyl]piperazin-1-yl}propan-1-one, GUANOSINE-5'-DIPHOSPHATE, K-Ras GTPase, ... | | 著者 | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | 登録日 | 2013-08-05 | | 公開日 | 2013-11-27 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | | 主引用文献 | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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4OPJ
 | | Bh-RNaseH:tcdA-DNA complex | | 分子名称: | 5'-D(*CP*GP*CP*GP*AP*(TCY)P*TP*TP*CP*GP*CP*G)-3', GLYCEROL, Ribonuclease H | | 著者 | Pallan, P.S, Egli, M. | | 登録日 | 2014-02-05 | | 公開日 | 2015-02-11 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.541 Å) | | 主引用文献 | Generating Crystallographic Models of DNA Dodecamers from Structures of RNase H:DNA Complexes.
Methods Mol.Biol., 1320
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7HIM
 | | Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188465-01 (CHIKV_MacB-x2188) | | 分子名称: | 2-(2-oxopyridin-1(2H)-yl)ethyl 3-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Almahli, H, Balcomb, B.H, Capkin, E, Chandran, A.V, Chen, W, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Saleem, R.S.Z, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Todd, M.H, Fearon, D, von Delft, F. | | 登録日 | 2024-10-04 | | 公開日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | | 主引用文献 | Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center
To Be Published
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7HIT
 | | Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188454-02 (CHIKV_MacB-x2370) | | 分子名称: | 2-methyl-N-{[4-(2H-tetrazol-5-yl)-1,3-thiazol-2-yl]methyl}-1H-pyrrole-3-carboxamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Almahli, H, Balcomb, B.H, Capkin, E, Chandran, A.V, Chen, W, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Saleem, R.S.Z, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Todd, M.H, Fearon, D, von Delft, F. | | 登録日 | 2024-10-04 | | 公開日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | | 主引用文献 | Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center
To Be Published
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4M3M
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7HII
 | | Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z3219959731 and Z19674820 (CHIKV_MacB-x1734) | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-HYDROXY-BENZOIC ACID METHYL ESTER, CHLORIDE ION, ... | | 著者 | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | | 登録日 | 2024-10-02 | | 公開日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain
To Be Published
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1IEM
 | | Crystal Structure of AmpC beta-lactamase from E. coli in Complex with a Boronic Acid Inhibitor (1, CefB4) | | 分子名称: | PHOSPHATE ION, PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE, beta-lactamase | | 著者 | Powers, R.A, Caselli, E, Focia, P.J, Prati, F, Shoichet, B.K. | | 登録日 | 2001-04-10 | | 公開日 | 2001-08-15 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Structures of ceftazidime and its transition-state analogue in complex with AmpC beta-lactamase: implications for resistance mutations and inhibitor design.
Biochemistry, 40, 2001
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5REO
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102578 | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(2H-1,3-benzodioxol-5-yl)methyl]acetamide | | 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 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.88 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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