PDB: 160395 件ウェブページステータス検索Chemie searchBIRD

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4PIE	Crystal structure of human adenovirus 2 protease a substrate based nitrile inhibitor 分子名称: ACETATE ION, N-{(2S)-2-(3-chlorophenyl)-2-[(methylsulfonyl)amino]acetyl}-L-phenylalanyl-N-[(2Z)-2-iminoethyl]glycinamide, Pre-protein VI, ... 著者 Mac Sweeney, A, Grosche, P, Ellis, D, Combrink, C, Erbel, C, Hughes, N, Sirockin, F, Melkko, S, Bernardi, A, Ramage, P, Jarousse, N, Altmann, E. 登録日 2014-05-08 公開日 2014-09-10 最終更新日 2023-09-27 実験手法 X-RAY DIFFRACTION (1.94 Å) 主引用文献 Discovery and structure-based optimization of adenain inhibitors. Acs Med.Chem.Lett., 5, 2014
7OPQ	Rab27a fusion with Slp2a-RBDa1 effector covalent adduct with CA1 in C188 分子名称: 1-[(2~{S})-2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one, GLYCEROL, MAGNESIUM ION, ... 著者 Jamshidiha, M, Tersa, M, Lanyon-Hogg, T, Perez-Dorado, I, Sutherell, C.L, De Vita, E, Morgan, R.M.L, Tate, E.W, Cota, E. 登録日 2021-06-01 公開日 2022-04-06 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (2.23 Å) 主引用文献 Identification of the first structurally validated covalent ligands of the small GTPase RAB27A. Rsc Med Chem, 13, 2022
7OPR	Rab27a fusion with Slp2a-RBDa1 effector covalent adduct with CB1 in C123 分子名称: GLYCEROL, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... 著者 Jamshidiha, M, Tersa, M, Lanyon-Hogg, T, Perez-Dorado, I, Sutherell, C.L, De Vita, E, Morgan, R.M.L, Tate, E.W, Cota, E. 登録日 2021-06-01 公開日 2022-04-06 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (2.32 Å) 主引用文献 Identification of the first structurally validated covalent ligands of the small GTPase RAB27A. Rsc Med Chem, 13, 2022
7OPP	Crystal structure of the Rab27a fusion with Slp2a-RBDa1 effector for SF4 pocket drug targeting 分子名称: MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, Synaptotagmin-like protein 2,Ras-related protein Rab-27A 著者 Jamshidiha, M, Tersa, M, Lanyon-Hogg, T, Perez-Dorado, I, Sutherell, C.L, De Vita, E, Morgan, R.M.L, Tate, E.W, Cota, E. 登録日 2021-06-01 公開日 2022-04-06 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (2.32 Å) 主引用文献 Identification of the first structurally validated covalent ligands of the small GTPase RAB27A. Rsc Med Chem, 13, 2022
4PID	Crystal structure of human adenovirus 2 protease with a weak pyrimidine nitrile inhibitor 分子名称: ACETATE ION, N-benzyl-2-[(Z)-iminomethyl]pyrimidine-5-carboxamide, Pre-protein VI, ... 著者 Mac Sweeney, A, Grosche, P, Ellis, D, Combrink, K, Erbel, P, Hughes, N, Sirockin, F, Melkko, S, Bernardi, A, Ramage, P, Jarousse, N, Altmann, E. 登録日 2014-05-08 公開日 2014-09-10 最終更新日 2023-09-27 実験手法 X-RAY DIFFRACTION (1.59 Å) 主引用文献 Discovery and structure-based optimization of adenain inhibitors. Acs Med.Chem.Lett., 5, 2014
6YWK	Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with HEPES 分子名称: 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, MAGNESIUM ION, ... 著者 Ni, X, Schroeder, M, Olieric, V, Sharpe, E.M, Wojdyla, J.A, Wang, M, Knapp, S, Chaikuad, A, Structural Genomics Consortium (SGC) 登録日 2020-04-29 公開日 2020-05-06 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain. Acs Med.Chem.Lett., 12, 2021
7Q4A	Toxoplasma gondii PRP4K kinase domain (L715F) bound to altiratinib 分子名称: Altiratinib, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... 著者 Swale, C, Bellini, V, Bowler, M. 登録日 2021-10-29 公開日 2022-08-03 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (2.31 Å) 主引用文献 Altiratinib blocks Toxoplasma gondii and Plasmodium falciparum development by selectively targeting a spliceosome kinase. Sci Transl Med, 14, 2022
5K0J	Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole 分子名称: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-{3-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole, Catechol O-methyltransferase, ... 著者 Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. 登録日 2016-05-17 公開日 2016-09-07 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (1.94 Å) 主引用文献 Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J. Med. Chem., 59, 2016
5K03	Crystal Structure of COMT in complex with 2,6-dimethyl-3-(1H-pyrazol-3-yl)imidazo[1,2-a]pyridine 分子名称: 2,6-dimethyl-3-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridine, Catechol O-methyltransferase, POTASSIUM ION 著者 Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. 登録日 2016-05-17 公開日 2016-09-07 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (1.81 Å) 主引用文献 Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J. Med. Chem., 59, 2016
5K0N	Crystal Structure of COMT in complex with 4-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-1,3-dimethylpyrazole 分子名称: 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-[1-(4-methoxyphenyl)cyclopropyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole, ... 著者 Ehler, A, Rodriguez-Sarmiento, R.M. 登録日 2016-05-17 公開日 2016-09-07 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (1.99 Å) 主引用文献 Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J. Med. Chem., 59, 2016
5K0C	Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole 分子名称: 1,2-ETHANEDIOL, 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... 著者 Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. 登録日 2016-05-17 公開日 2016-09-07 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (1.95 Å) 主引用文献 Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J. Med. Chem., 59, 2016
5K0G	Crystal Structure of COMT in complex with 4-[5-[1-(4-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-1,3-dimethylpyrazole 分子名称: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-[(1S)-1-(4-methoxyphenyl)ethyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole, Catechol O-methyltransferase, ... 著者 Ehler, A, rodriguez-Sarmiento, R.M, Rudolph, M.G. 登録日 2016-05-17 公開日 2016-09-07 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (1.89 Å) 主引用文献 Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J. Med. Chem., 59, 2016
5FP7	Crystal structure of human KDM4D in complex with 3-4-methylthiophen-2- yl methylaminopyridine-4-carboxylic acid 分子名称: 3-(4-phenylbutanoylamino)pyridine-4-carboxylic acid, FE (II) ION, GLYCEROL, ... 著者 Chung, C. 登録日 2015-11-27 公開日 2016-11-09 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Cell Penetrant Inhibitors of the KDM4 and KDM5 Families of Histone Lysine Demethylases. 2. Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives. J. Med. Chem., 59, 2016
5UKM	bovine GRK2 in complex with human Gbetagamma subunits and CCG258208 (14as) 分子名称: 5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-N-[(1H-pyrazol-5-yl)methyl]benzamide, Beta-adrenergic receptor kinase 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... 著者 Cruz-Rodriguez, O, Tesmer, J.J.G. 登録日 2017-01-23 公開日 2017-04-12 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (3.03 Å) 主引用文献 Structure-Based Design of Highly Selective and Potent G Protein-Coupled Receptor Kinase 2 Inhibitors Based on Paroxetine. J. Med. Chem., 60, 2017
5K0B	Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(1-phenylethyl)-1H-pyrazol-5-yl]-1,3-thiazole 分子名称: 1,2-ETHANEDIOL, 2,4-dimethyl-5-{3-[(1R)-1-phenylethyl]-1H-pyrazol-5-yl}-1,3-thiazole, 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, ... 著者 Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. 登録日 2016-05-17 公開日 2016-09-07 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (2.36 Å) 主引用文献 Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J. Med. Chem., 59, 2016
5K0L	Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole 分子名称: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-{3-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole, Catechol O-methyltransferase, ... 著者 Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. 登録日 2016-05-17 公開日 2016-09-07 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (2.02 Å) 主引用文献 Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J. Med. Chem., 59, 2016
5ENK	Compound 18 分子名称: (4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine, Beta-secretase 1, GLYCEROL, ... 著者 Lewis, H.A. 登録日 2015-11-09 公開日 2016-07-06 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (2.11 Å) 主引用文献 Targeting the BACE1 Active Site Flap Leads to a Potent Inhibitor That Elicits Robust Brain A beta Reduction in Rodents. Acs Med.Chem.Lett., 7, 2016
1P1V	Crystal Structure of FALS-associated human Copper-Zinc Superoxide Dismutase (CuZnSOD) Mutant D125H to 1.4A 分子名称: SULFATE ION, Superoxide dismutase [Cu-Zn], ZINC ION 著者 Elam, J.S, Malek, K, Rodriguez, J.A, Doucette, P.A, Taylor, A.B, Hayward, L.J, Cabelli, D.E, Valentine, J.S, Hart, P.J. 登録日 2003-04-14 公開日 2003-08-26 最終更新日 2021-10-27 実験手法 X-RAY DIFFRACTION (1.4 Å) 主引用文献 An Alternative Mechanism of Bicarbonate-mediated Peroxidation by Copper-Zinc Superoxide Dismutase: RATES ENHANCED VIA PROPOSED ENZYME-ASSOCIATED PEROXYCARBONATE INTERMEDIATE J.Biol.Chem., 278, 2003
6N3L	Identification of novel, potent and selective GCN2 inhibitors as first-in-class anti-tumor agents 分子名称: N-{6-[(1-methyl-2-{[4-(trifluoromethyl)phenyl]amino}-1H-benzimidazol-5-yl)oxy]pyrimidin-4-yl}cyclopropanecarboxamide, eIF-2-alpha kinase GCN2,eIF-2-alpha kinase GCN2 著者 Hoffman, I.D, Fujimoto, J, Kurasawa, O, Takagi, T, Klein, M.G, Kefala, G, Ding, S.C, Cary, D.R, Mizojiri, R. 登録日 2018-11-15 公開日 2019-10-09 最終更新日 2024-03-13 実験手法 X-RAY DIFFRACTION (2.61 Å) 主引用文献 Identification of Novel, Potent, and Orally Available GCN2 Inhibitors with Type I Half Binding Mode. Acs Med.Chem.Lett., 10, 2019
1V2V	Benzamidine in complex with bovine trypsin variant X(SSAI)bT.C1 分子名称: BENZAMIDINE, CALCIUM ION, SULFATE ION, ... 著者 Rauh, D, Klebe, G, Stubbs, M.T. 登録日 2003-10-17 公開日 2004-06-01 最終更新日 2023-12-27 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Understanding protein-ligand interactions: the price of protein flexibility J.Mol.Biol., 335, 2004
1V2K	Factor XA specific Inhibitor in complex with bovine trypsin variant X(triple.Glu)bT.D2 分子名称: CALCIUM ION, SULFATE ION, Trypsin, ... 著者 Rauh, D, Klebe, G, Stubbs, M.T. 登録日 2003-10-17 公開日 2004-06-01 最終更新日 2023-12-27 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Understanding protein-ligand interactions: the price of protein flexibility J.Mol.Biol., 335, 2004
1V2T	Trypsin inhibitor in complex with bovine trypsin variant X(SSFI.Glu)bT.B4 分子名称: CALCIUM ION, METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE, SULFATE ION, ... 著者 Rauh, D, Klebe, G, Stubbs, M.T. 登録日 2003-10-17 公開日 2004-06-01 最終更新日 2023-12-27 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Understanding protein-ligand interactions: the price of protein flexibility J.Mol.Biol., 335, 2004
1V2Q	Trypsin inhibitor in complex with bovine trypsin variant X(SSWI)bT.B4 分子名称: CALCIUM ION, METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE, SULFATE ION, ... 著者 Rauh, D, Klebe, G, Stubbs, M.T. 登録日 2003-10-17 公開日 2004-06-01 最終更新日 2023-12-27 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Understanding protein-ligand interactions: the price of protein flexibility J.Mol.Biol., 335, 2004
5GON	Structures of a beta-lactam bridged analogue in complex with tubulin 分子名称: (3R,4R)-4-(4-methoxy-3-oxidanyl-phenyl)-3-methyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... 著者 Zhou, L, Liu, Y, Cheng, L, Wang, Y. 登録日 2016-07-28 公開日 2017-03-22 最終更新日 2024-03-20 実験手法 X-RAY DIFFRACTION (2.48 Å) 主引用文献 Potent Antitumor Activities and Structure Basis of the Chiral beta-Lactam Bridged Analogue of Combretastatin A-4 Binding to Tubulin. J. Med. Chem., 59, 2016
6GVH	Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-4-chloro-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylamine 分子名称: 5-(6-azanyl-4-chloranyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 著者 Ouvry, G, Aurelly, M, Bonnary, L, Borde, E, Bouix-Peter, C, Chantalat, L, Clary, L, Defoin-Platel, C, Deret, S, Forissier, M, Harris, C.S, Isabet, T, Lamy, L, Luzy, A.P, Pascau, J, Soulet, C, Taddei, A, Taquet, N, Tomas, L, Thoreau, E, Varvier, E, Vial, E, Hennequin, L.F. 登録日 2018-06-21 公開日 2019-10-02 最終更新日 2024-05-15 実験手法 X-RAY DIFFRACTION (2.74 Å) 主引用文献 Impact of Minor Structural Modifications on Properties of a Series of mTOR Inhibitors. Acs Med.Chem.Lett., 10, 2019

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