PDB: 30476 件ウェブページステータス検索Chemie searchBIRD

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5R8Q	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z2643472210 in complex with INTERLEUKIN-1 BETA 分子名称: 1-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1H-pyrazole-3-carboxamide, Interleukin-1 beta, SULFATE ION 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-03 公開日 2020-04-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.23 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R98	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14109a in complex with MAP kinase p38-alpha 分子名称: 2-cyano-~{N}-[4-(trifluoromethyloxy)phenyl]ethanamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.68 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5S00	EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z2856434793 分子名称: 1,2-ETHANEDIOL, 2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide, DIMETHYL SULFOXIDE, ... 著者 Bradshaw, W.J, Katis, V.L, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. 登録日 2020-10-30 公開日 2020-11-11 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.77 Å) 主引用文献 EPB41L3 PanDDA analysis group deposition To Be Published
5R9N	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13421a in complex with MAP kinase p38-alpha 分子名称: CHLORIDE ION, MAGNESIUM ION, Mitogen-activated protein kinase 14, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.688 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R9Z	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13502a in complex with MAP kinase p38-alpha 分子名称: 2-[(4-chlorophenyl)amino]benzamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.66 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5RAF	PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM001559a 分子名称: (5~{R})-3,4,4-trimethyl-5-(oxidanylamino)-1,3-thiazolidine-2-thione, CHLORIDE ION, Lysine-specific demethylase 3B, ... 著者 Snee, M, Nowak, R, Johansson, C, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Oppermann, U. 登録日 2020-03-16 公開日 2020-04-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.62 Å) 主引用文献 PanDDA analysis group deposition of Human JMJD1B screened against the DSPL Fragment Library To Be Published
5R4G	PanDDA analysis group deposition -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF in complex with FMOPL000621a 分子名称: 4-(1,2,3-thiadiazol-4-yl)phenyl ethylcarbamate, DIMETHYL SULFOXIDE, Nucleosome-remodeling factor subunit BPTF 著者 Talon, R, Krojer, T, Fairhead, M, Sethi, R, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Wright, N, MacLean, E, Renjie, Z, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. 登録日 2020-02-24 公開日 2020-04-01 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.25 Å) 主引用文献 PanDDA analysis group deposition To Be Published
5R4Q	PanDDA analysis group deposition -- Crystal Structure of HUMAN CLEAVAGE FACTOR IM in complex with NM466-1 分子名称: (3S)-3,4-dimethyl-3-propyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione, ACETATE ION, Cleavage and polyadenylation specificity factor subunit 5, ... 著者 Kidd, S.L, Mateu, N, Talon, R, Krojer, T, Aimon, A, Bradley, A.R, Fairhead, M, Diaz-Saez, L, Sore, H.F, Madin, A, Huber, K.V.M, von Delft, F, Spring, D.R. 登録日 2020-02-27 公開日 2020-07-08 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.49 Å) 主引用文献 PanDDA analysis group deposition To Be Published
5RAU	PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with DA000165b 分子名称: CHLORIDE ION, Lysine-specific demethylase 3B, MANGANESE (II) ION, ... 著者 Snee, M, Nowak, R, Johansson, C, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Oppermann, U. 登録日 2020-03-16 公開日 2020-04-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.73 Å) 主引用文献 PanDDA analysis group deposition of Human JMJD1B screened against the DSPL Fragment Library To Be Published
5R5C	PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N13956a 分子名称: 1-[(4-fluorophenyl)methyl]benzimidazole, DIMETHYL SULFOXIDE, Uridine diphosphate glucose pyrophosphatase NUDT22 著者 Diaz-Saez, L, Talon, R, Krojer, T, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Huber, K.V.M. 登録日 2020-02-28 公開日 2020-07-01 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.68 Å) 主引用文献 PanDDA analysis group deposition To Be Published
5R5S	PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N13775a 分子名称: 2-methyl-N-(pyridin-4-yl)furan-3-carboxamide, DIMETHYL SULFOXIDE, Uridine diphosphate glucose pyrophosphatase NUDT22 著者 Diaz-Saez, L, Talon, R, Krojer, T, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Huber, K.V.M. 登録日 2020-02-28 公開日 2020-07-01 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.5 Å) 主引用文献 PanDDA analysis group deposition To Be Published
5R7Z	PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1220452176 分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[2-(5-fluoranyl-1~{H}-indol-3-yl)ethyl]ethanamide 著者 Fearon, D, Powell, A.J, Douangamath, A, Owen, C.D, Wild, C, Krojer, T, Lukacik, P, Strain-Damerell, C.M, Walsh, M.A, von Delft, F. 登録日 2020-03-03 公開日 2020-03-11 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.59 Å) 主引用文献 Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
5R8C	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z30857828 in complex with INTERLEUKIN-1 BETA 分子名称: Interleukin-1 beta, N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE, SULFATE ION 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-03 公開日 2020-04-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.54 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R8U	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N05703b in complex with MAP kinase p38-alpha 分子名称: 3,4-dihydro-2~{H}-chromene-6-carboxamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.48 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5RE4	PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1129283193 分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-methylpyridin-3-yl)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 2024-03-06 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
5R9B	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13866a in complex with MAP kinase p38-alpha 分子名称: CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.657 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5REL	PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102340 分子名称: 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one, 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 2021-02-24 実験手法 X-RAY DIFFRACTION (1.62 Å) 主引用文献 Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
5R9S	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13470a in complex with MAP kinase p38-alpha 分子名称: 5-(4-chlorophenyl)furan-2-carbohydrazide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5RAA	PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM009990a 分子名称: CHLORIDE ION, Lysine-specific demethylase 3B, MANGANESE (II) ION, ... 著者 Snee, M, Nowak, R, Johansson, C, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Oppermann, U. 登録日 2020-03-16 公開日 2020-04-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.57 Å) 主引用文献 PanDDA analysis group deposition of Human JMJD1B screened against the DSPL Fragment Library To Be Published
5RF1	PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00023830 分子名称: 3C-like proteinase, 4-bromobenzene-1-sulfonamide, 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 (1.73 Å) 主引用文献 Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
5RAQ	PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM001577a 分子名称: 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanenitrile, CHLORIDE ION, Lysine-specific demethylase 3B, ... 著者 Snee, M, Nowak, R, Johansson, C, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Oppermann, U. 登録日 2020-03-16 公開日 2020-04-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.85 Å) 主引用文献 PanDDA analysis group deposition of Human JMJD1B screened against the DSPL Fragment Library To Be Published
5RB7	PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM001648a 分子名称: (1R,3S)-N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-methylcyclopentan-1-amine, CHLORIDE ION, Lysine-specific demethylase 3B, ... 著者 Snee, M, Nowak, R, Johansson, C, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Oppermann, U. 登録日 2020-03-16 公開日 2020-04-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.57 Å) 主引用文献 PanDDA analysis group deposition of Human JMJD1B screened against the DSPL Fragment Library To Be Published
5RFF	PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102704 分子名称: 1-{4-[(4-chlorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one, 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 2021-02-24 実験手法 X-RAY DIFFRACTION (1.78 Å) 主引用文献 Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
5RFV	PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102306 分子名称: 1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethan-1-one, 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 2021-02-24 実験手法 X-RAY DIFFRACTION (1.48 Å) 主引用文献 Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
5RGX	PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1344037997 (Mpro-x2572) 分子名称: 2-(3-cyanophenyl)-N-(4-methylpyridin-3-yl)acetamide, 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 2020-05-15 公開日 2020-05-27 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.69 Å) 主引用文献 PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen To Be Published

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