PDB: 15825 件ウェブページステータス検索Chemie searchBIRD

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7NEC	ROR(gamma)t ligand binding domain in complex with allosteric ligand FM217 分子名称: 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-2-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid, Nuclear receptor ROR-gamma 著者 Somsen, B.A, de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. 登録日 2021-02-03 公開日 2021-06-02 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.95 Å) 主引用文献 Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t. J.Med.Chem., 64, 2021
7NK5	14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-124 分子名称: 1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine, 14-3-3 protein sigma, CALCIUM ION, ... 著者 Wolter, M, Ottmann, C. 登録日 2021-02-17 公開日 2021-06-09 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.4 Å) 主引用文献 An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach. J.Med.Chem., 64, 2021
7NLE	14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-118 分子名称: 14-3-3 protein sigma, 4-(4-methylpiperazin-1-yl)sulfonylbenzaldehyde, CHLORIDE ION, ... 著者 Wolter, M, Ottmann, C. 登録日 2021-02-22 公開日 2021-06-09 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.4 Å) 主引用文献 An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach. J.Med.Chem., 64, 2021
7NP6	ROR(gamma)t ligand binding domain in complex with allosteric ligand FM257 分子名称: 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrazol-4-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid, Nuclear receptor ROR-gamma 著者 Oerlemans, G.J.M, Somsen, B.A, de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. 登録日 2021-02-26 公開日 2021-06-02 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.84 Å) 主引用文献 Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t. J.Med.Chem., 64, 2021
7NM9	14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-110 分子名称: 14-3-3 protein sigma, 6-(2-bromanylimidazol-1-yl)pyridine-3-carbaldehyde, DI(HYDROXYETHYL)ETHER, ... 著者 Wolter, M, Ottmann, C. 登録日 2021-02-23 公開日 2021-06-09 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach. J.Med.Chem., 64, 2021
7NM1	14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-126 分子名称: 14-3-3 protein sigma, 4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde, CALCIUM ION, ... 著者 Wolter, M, Ottmann, C. 登録日 2021-02-23 公開日 2021-06-09 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.4 Å) 主引用文献 An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach. J.Med.Chem., 64, 2021
7NLA	14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-119 分子名称: 14-3-3 protein sigma, CALCIUM ION, CHLORIDE ION, ... 著者 Wolter, M, Ottmann, C. 登録日 2021-02-22 公開日 2021-06-09 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.4 Å) 主引用文献 An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach. J.Med.Chem., 64, 2021
7NJ9	14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-133 分子名称: 14-3-3 protein sigma, 4-(3,4-dihydro-2~{H}-quinolin-1-ylsulfonyl)benzaldehyde, DI(HYDROXYETHYL)ETHER, ... 著者 Wolter, M, Ottmann, C. 登録日 2021-02-16 公開日 2021-06-09 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.4 Å) 主引用文献 An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach. J.Med.Chem., 64, 2021
7NJB	14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-132 分子名称: 14-3-3 protein sigma, 4-piperidin-1-ylsulfonylbenzaldehyde, CHLORIDE ION, ... 著者 Wolter, M, Ottmann, C. 登録日 2021-02-16 公開日 2021-06-09 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.4 Å) 主引用文献 An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach. J.Med.Chem., 64, 2021
7NK3	14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-128 分子名称: 14-3-3 protein sigma, 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1~{H}-isoquinoline, CALCIUM ION, ... 著者 Wolter, M, Ottmann, C. 登録日 2021-02-17 公開日 2021-06-09 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.4 Å) 主引用文献 An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach. J.Med.Chem., 64, 2021
7N8C	Joint X-ray/neutron structure of SARS-CoV-2 main protease (Mpro) in complex with Mcule5948770040 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 2021-06-14 公開日 2021-06-23 最終更新日 2023-10-25 実験手法 NEUTRON DIFFRACTION (2.2 Å), X-RAY DIFFRACTION 主引用文献 Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease. J.Med.Chem., 64, 2021
7MYR	BACE-1 in complex with compound #18 分子名称: (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, GLYCEROL, ... 著者 Hendle, J, Timm, D.E, Stout, S.L. 登録日 2021-05-21 公開日 2021-07-14 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.72 Å) 主引用文献 Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor. J.Med.Chem., 64, 2021
7NC4	Crystal structure of human carbonic anhydrase VII (hCA VII) in complex with a 4-(4-aroylpiperazine-1-carbonyl)benzenesulfonamide derivative. 分子名称: 4-[4-(2-chlorophenyl)carbonylpiperazin-1-yl]carbonylbenzenesulfonamide, Carbonic anhydrase 7, GLYCEROL, ... 著者 Di Fiore, A, De Simone, G. 登録日 2021-01-28 公開日 2021-07-14 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 Design, synthesis and biochemical evaluation of novel carbonic anhydrase inhibitors triggered by structural knowledge on hCA VII. Bioorg.Med.Chem., 44, 2021
7NQ1	C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 6-((S)-hydroxy(phenyl)methyl)-N2-methyl-N4-((1S,2S)-2-methylcyclopropyl)pyridine-2,4-dicarboxamide 分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 2, ~{N}2-methyl-~{N}4-[(1~{S},2~{S})-2-methylcyclopropyl]-6-[(~{S})-oxidanyl(phenyl)methyl]pyridine-2,4-dicarboxamide 著者 Chung, C. 登録日 2021-02-28 公開日 2021-07-21 最終更新日 2024-06-19 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 Identification of a Series of N -Methylpyridine-2-carboxamides as Potent and Selective Inhibitors of the Second Bromodomain (BD2) of the Bromo and Extra Terminal Domain (BET) Proteins. J.Med.Chem., 64, 2021
7NPY	C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 6-benzyl-N2-methyl-N4-((1S,2S)-2-methylcyclopropyl)pyridine-2,4-dicarboxamide 分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 2, ~{N}2-methyl-~{N}4-[(1~{S},2~{S})-2-methylcyclopropyl]-6-(phenylmethyl)pyridine-2,4-dicarboxamide 著者 Chung, C. 登録日 2021-02-28 公開日 2021-07-21 最終更新日 2024-06-19 実験手法 X-RAY DIFFRACTION (1.601 Å) 主引用文献 Identification of a Series of N -Methylpyridine-2-carboxamides as Potent and Selective Inhibitors of the Second Bromodomain (BD2) of the Bromo and Extra Terminal Domain (BET) Proteins. J.Med.Chem., 64, 2021
7NQ2	C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH (S)-N4-cyclopropyl-N2-methyl-6-(1-phenylethyl)pyridine-2,4-dicarboxamide 分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 2, ~{N}4-cyclopropyl-~{N}2-methyl-6-[(1~{S})-1-phenylethyl]pyridine-2,4-dicarboxamide 著者 Chung, C. 登録日 2021-02-28 公開日 2021-07-21 最終更新日 2024-06-19 実験手法 X-RAY DIFFRACTION (1.735 Å) 主引用文献 Identification of a Series of N -Methylpyridine-2-carboxamides as Potent and Selective Inhibitors of the Second Bromodomain (BD2) of the Bromo and Extra Terminal Domain (BET) Proteins. J.Med.Chem., 64, 2021
7MYU	BACE-1 in complex with compound #22 分子名称: Beta-secretase 1, N-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide, SULFATE ION 著者 Hendle, J, Timm, D.E, Stout, S.L. 登録日 2021-05-21 公開日 2021-07-21 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.94 Å) 主引用文献 Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor. J.Med.Chem., 64, 2021
7MYI	BACE-1 in complex with compound #6 分子名称: (4aR,7aR)-6-(pyrimidin-2-yl)-7a-(thiophen-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, GLYCEROL 著者 Hendle, J, Timm, D.E, Stout, S.L. 登録日 2021-05-21 公開日 2021-07-21 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.25 Å) 主引用文献 Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor. J.Med.Chem., 64, 2021
7N44	Crystal structure of the SARS-CoV-2 (2019-NCoV) main protease in complex with 5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione (compound 13) 分子名称: 3C-like proteinase, 5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione 著者 Reilly, R.A, Zhang, C.H, Deshmukh, M.G, Ippolito, J.A, Hollander, K, Jorgensen, W.L, Anderson, K.S. 登録日 2021-06-03 公開日 2021-07-21 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.94 Å) 主引用文献 Optimization of Triarylpyridinone Inhibitors of the Main Protease of SARS-CoV-2 to Low-Nanomolar Antiviral Potency. Acs Med.Chem.Lett., 12, 2021
7NPZ	C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH (R)-N5-cyclopropyl-N3-methyl-2-oxo-1-(1-phenylethyl)-1,2-dihydropyridine-3,5-dicarboxamide 分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 2, ~{N}5-cyclopropyl-~{N}3-methyl-2-oxidanylidene-1-[(1~{R})-1-phenylethyl]pyridine-3,5-dicarboxamide 著者 Chung, C. 登録日 2021-02-28 公開日 2021-07-21 最終更新日 2024-05-01 実験手法 X-RAY DIFFRACTION (1.28 Å) 主引用文献 Identification of a Series of N -Methylpyridine-2-carboxamides as Potent and Selective Inhibitors of the Second Bromodomain (BD2) of the Bromo and Extra Terminal Domain (BET) Proteins. J.Med.Chem., 64, 2021
7NQ0	C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH oxabicyclo(hexan-6-yl)-N2-methyl-6-((S)-1-phenylethyl)pyridine-2,4-dicarboxamide 分子名称: 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, Bromodomain-containing protein 2, ... 著者 Chung, C. 登録日 2021-02-28 公開日 2021-07-21 最終更新日 2024-06-19 実験手法 X-RAY DIFFRACTION (1.3 Å) 主引用文献 Identification of a Series of N -Methylpyridine-2-carboxamides as Potent and Selective Inhibitors of the Second Bromodomain (BD2) of the Bromo and Extra Terminal Domain (BET) Proteins. J.Med.Chem., 64, 2021
7NQ3	C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N4-((1R,5S,6r)-3-oxabicyclo[3.1.0]hexan-6-yl)-6-((S)-methoxy(phenyl)methyl)-N2-methylpyridine-2,4-dicarboxamide 分子名称: 1,2-ETHANEDIOL, 6-[(~{S})-methoxy(phenyl)methyl]-~{N}2-methyl-~{N}4-[(1~{S},5~{R})-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide, Bromodomain-containing protein 2 著者 Chung, C. 登録日 2021-02-28 公開日 2021-07-21 最終更新日 2024-06-19 実験手法 X-RAY DIFFRACTION (1.603 Å) 主引用文献 Identification of a Series of N -Methylpyridine-2-carboxamides as Potent and Selective Inhibitors of the Second Bromodomain (BD2) of the Bromo and Extra Terminal Domain (BET) Proteins. J.Med.Chem., 64, 2021
7NLD	Structure of human Programmed cell death 1 ligand 1 (PD-L1) with low molecular mass inhibitor 分子名称: N-(2-((2'-chloro-3'-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-methoxy-[1,1'-biphenyl]-4-yl)(methyl)amino)ethyl)methanesulfonamide, Programmed cell death 1 ligand 1 著者 Sala, D, Magiera-Mularz, K, Muszak, D, Surmiak, E, Grudnik, P, Holak, T.A. 登録日 2021-02-22 公開日 2021-08-11 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Terphenyl-Based Small-Molecule Inhibitors of Programmed Cell Death-1/Programmed Death-Ligand 1 Protein-Protein Interaction. J.Med.Chem., 64, 2021
7N19	DR3 in complex with Aspergillus nidulans NAD-dependent histone deacetylase hst4 peptide 分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... 著者 Wang, Y, Dai, S. 登録日 2021-05-27 公開日 2021-08-18 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.38 Å) 主引用文献 CD4+ T cells in the lungs of acute sarcoidosis patients recognize an Aspergillus nidulans epitope. J.Exp.Med., 218, 2021
8HWS	The complex structure of Omicron BA.4 RBD with BD604, S309, and S304 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, BD-604 Fab Heavy chain, BD-604 Fab Light chain, ... 著者 He, Q.W, Xu, Z.P, Xie, Y.F. 登録日 2023-01-02 公開日 2023-12-06 実験手法 ELECTRON MICROSCOPY (2.36 Å) 主引用文献 An updated atlas of antibody evasion by SARS-CoV-2 Omicron sub-variants including BQ.1.1 and XBB. Cell Rep Med, 4, 2023

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