PDB: 12125 件ウェブページステータス検索Chemie searchBIRD

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5SX8	Crystal Structure of PI3Kalpha in complex with fragments 12 and 15 分子名称: 6-methylpyridin-2-amine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... 著者 Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. 登録日 2016-08-09 公開日 2017-02-15 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (3.47 Å) 主引用文献 Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
5SXJ	Crystal Structure of PI3Kalpha in complex with fragment 29 分子名称: BENZHYDROXAMIC ACID, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 著者 Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. 登録日 2016-08-09 公開日 2017-02-15 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (3.42 Å) 主引用文献 Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
5T1U	Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality 分子名称: (4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine, 1,2-ETHANEDIOL, Beta-secretase 1, ... 著者 Parris, K.D, Vajdos, F. 登録日 2016-08-22 公開日 2017-01-11 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (1.78 Å) 主引用文献 Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality. J. Med. Chem., 60, 2017
5T6C	Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a dichloro-methylpyridinyl-methoxy-phenyl-pyridine piperazine ligand 分子名称: 1-(4-{3,5-dichloro-4-[(2-methylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine, Glycylpeptide N-tetradecanoyltransferase, TETRADECANOYL-COA 著者 Robinson, D.A, Wyatt, P.G. 登録日 2016-09-01 公開日 2017-09-13 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Design and Synthesis of Brain Penetrant Trypanocidal N-Myristoyltransferase Inhibitors. J. Med. Chem., 60, 2017
5UN1	Crystal structure of GluN1/GluN2B delta-ATD NMDA receptor 分子名称: (5S,10R)-5-methyl-10,11-dihydro-5H-5,10-epiminodibenzo[a,d][7]annulene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... 著者 Song, X, Gouaux, E. 登録日 2017-01-30 公開日 2018-02-07 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (3.6 Å) 主引用文献 Mechanism of NMDA receptor channel block by MK-801 and memantine. Nature, 556, 2018
5UY8	Crystal structure of AICARFT bound to an antifolate 分子名称: 5-[(5S)-5-ethyl-5-methyl-6-oxo-1,4,5,6-tetrahydropyridin-3-yl]-N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)thiophene-2-sulfonamide, AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE, Bifunctional purine biosynthesis protein PURH, ... 著者 Wang, J, Wang, Y, Fales, K.R, Atwell, S, Clawson, D. 登録日 2017-02-23 公開日 2018-01-10 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (2.39 Å) 主引用文献 Discovery of N-(6-Fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide (LSN 3213128), a Potent and Selective Nonclassical Antifolate Aminoimidazole-4-carboxamide Ribonucleotide Formyltransferase (AICARFT) Inhibitor Effective at Tumor Suppression in a Cancer Xenograft Model. J. Med. Chem., 60, 2017
5UZ0	Crystal structure of AICARFT bound to an antifolate 分子名称: AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE, Bifunctional purine biosynthesis protein PURH, MAGNESIUM ION, ... 著者 Atwell, S, Wang, Y, Fales, K.R, Clawson, D, Wang, J. 登録日 2017-02-24 公開日 2018-01-10 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.79 Å) 主引用文献 Discovery of N-(6-Fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide (LSN 3213128), a Potent and Selective Nonclassical Antifolate Aminoimidazole-4-carboxamide Ribonucleotide Formyltransferase (AICARFT) Inhibitor Effective at Tumor Suppression in a Cancer Xenograft Model. J. Med. Chem., 60, 2017
5UZK	Crystal Structure of PKA bound to an pyrrolo pyridine inhibitor 分子名称: 2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha 著者 Jacobs, M.D, Brown, K. 登録日 2017-02-26 公開日 2018-03-07 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 ROCK inhibitors 3: Design, synthesis and structure-activity relationships of 7-azaindole-based Rho kinase (ROCK) inhibitors. Bioorg. Med. Chem. Lett., 28, 2018
5ULA	Crystal Structure of the First Bromodomain of Human BRD4 in Complex With Cyclic Vinylogous Amide Inhibitor MS402 分子名称: 3-chloranyl-~{N}-(4-methoxyphenyl)-4-[(2-methyl-3-oxidanylidene-cyclopenten-1-yl)amino]benzamide, Bromodomain-containing protein 4 著者 Plotnikov, A.N, Joshua, j, Zhou, M.-M. 登録日 2017-01-24 公開日 2017-03-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.5 Å) 主引用文献 BET N-terminal bromodomain inhibition selectively blocks Th17 cell differentiation and ameliorates colitis in mice. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5VB3	X-ray structure of nuclear receptor ROR-gammat Ligand Binding Domain + SRC2 peptide 分子名称: Nuclear receptor ROR-gamma, SRC2 chimera, SODIUM ION 著者 Li, X. 登録日 2017-03-28 公開日 2017-06-07 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.95 Å) 主引用文献 Structural studies unravel the active conformation of apo ROR gamma t nuclear receptor and a common inverse agonism of two diverse classes of ROR gamma t inhibitors. J. Biol. Chem., 292, 2017
5UZ7	Volta phase plate cryo-electron microscopy structure of a calcitonin receptor-heterotrimeric Gs protein complex 分子名称: Calcitonin receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... 著者 Liang, Y.L, Khoshouei, M, Radjainia, M, Zhang, Y, Glukhova, A, Tarrasch, J, Thal, D.M, Furness, S.G.B, Christopoulos, G, Coudrat, T, Danev, R, Baumeister, W, Miller, L.J, Christopoulos, A, Kobilka, B.K, Wootten, D, Skiniotis, G, Sexton, P.M. 登録日 2017-02-24 公開日 2017-05-03 最終更新日 2018-07-18 実験手法 ELECTRON MICROSCOPY (4.1 Å) 主引用文献 Phase-plate cryo-EM structure of a class B GPCR-G-protein complex. Nature, 546, 2017
5V2M	Mevalonate diphosphate mediated ATP binding mechanism of the mevalonate diphosphate decarboxylase from Enterococcus faecalis 分子名称: Mevalonate diphosphate decarboxylase, SULFATE ION 著者 Stauffacher, C.V, Chen, C.-L. 登録日 2017-03-05 公開日 2017-10-18 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (1.989 Å) 主引用文献 Mevalonate 5-diphosphate mediates ATP binding to the mevalonate diphosphate decarboxylase from the bacterial pathogen Enterococcus faecalis. J. Biol. Chem., 292, 2017
5V60	Phospho-ERK2 bound to AMP-PCP 分子名称: GLYCEROL, MAGNESIUM ION, Mitogen-activated protein kinase 1, ... 著者 Lechtenberg, B.C, Riedl, S.J. 登録日 2017-03-15 公開日 2017-07-26 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (2.18 Å) 主引用文献 Structure-Guided Strategy for the Development of Potent Bivalent ERK Inhibitors. ACS Med Chem Lett, 8, 2017
5UIO	structure of DHFR with bound DAP, p-ABG and NADP 分子名称: BETA-MERCAPTOETHANOL, Dihydrofolate reductase, FORMIC ACID, ... 著者 Pedersen, L.C, London, R.E. 登録日 2017-01-14 公開日 2017-11-22 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (1.929 Å) 主引用文献 A Structural Basis for Biguanide Activity. Biochemistry, 56, 2017
5UIP	structure of DHFR with bound DAP, p-ABG and NADP 分子名称: Dihydrofolate reductase, N-(4-aminobenzene-1-carbonyl)-L-glutamic acid, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... 著者 Pedersen, L.C, London, R.E. 登録日 2017-01-14 公開日 2017-11-22 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 A Structural Basis for Biguanide Activity. Biochemistry, 56, 2017
5SXD	Crystal Structure of PI3Kalpha in complex with fragment 22 分子名称: 2-methoxybenzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 著者 Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. 登録日 2016-08-09 公開日 2017-02-15 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (3.5 Å) 主引用文献 Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
5SW8	Crystal structure of PI3Kalpha in complex with fragments 7 and 11 分子名称: 2-CHLOROBENZENESULFONAMIDE, 2H-indazol-5-amine, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... 著者 Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. 登録日 2016-08-08 公開日 2017-02-15 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (3.3 Å) 主引用文献 Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
5SWP	Crystal Structure of PI3Kalpha in complex with fragments 6 and 24 分子名称: 2-methylcyclohexane-1,3-dione, CHLORIDE ION, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... 著者 Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. 登録日 2016-08-08 公開日 2017-02-15 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (3.41 Å) 主引用文献 Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
5SX5	Crystal Structure of panitumumab in complex with epidermal growth factor receptor domain 3 mutant S468R. 分子名称: 1,2-ETHANEDIOL, Epidermal growth factor receptor, GLYCEROL, ... 著者 Sickmier, E.A. 登録日 2016-08-09 公開日 2016-10-05 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (2.5 Å) 主引用文献 The Panitumumab EGFR Complex Reveals a Binding Mechanism That Overcomes Cetuximab Induced Resistance. Plos One, 11, 2016
5T0L	Crystal structure of Toxoplasma gondii TS-DHFR complexed with NADPH, dUMP, PDDF and 5-(4-(3,4-dichlorophenyl)piperazin-1-yl)pyrimidine-2,4-diamine (TRC-15) 分子名称: 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine, ... 著者 Thomas, S.B, Chen, Z, Lu, H, Li, Y. 登録日 2016-08-16 公開日 2016-09-28 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (3.13 Å) 主引用文献 Discovery of Potent and Selective Leads against Toxoplasma gondii Dihydrofolate Reductase via Structure-Based Design. ACS Med Chem Lett, 7, 2016
5SXB	Crystal Structure of PI3Kalpha in complex with fragment 23 分子名称: ISATOIC ANHYDRIDE, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 著者 Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. 登録日 2016-08-09 公開日 2017-02-15 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (3.3 Å) 主引用文献 Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
5SWR	Crystal Structure of PI3Kalpha in complex with fragments 20 and 26 分子名称: 2-HYDROXYBENZOIC ACID, 6-hydroxy-3,4-dihydronaphthalen-1(2H)-one, CHLORIDE ION, ... 著者 Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. 登録日 2016-08-08 公開日 2017-02-15 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (3.31 Å) 主引用文献 Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
5SXA	Crystal Structure of PI3Kalpha in complex with fragment 10 分子名称: 2-(trifluoromethyl)-1H-benzimidazol-5-amine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 著者 Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. 登録日 2016-08-09 公開日 2017-02-15 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (3.35 Å) 主引用文献 Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
5SXI	Crystal Structure of PI3Kalpha in complex with fragment 13 分子名称: Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, trans-cyclohexane-1,4-diol 著者 Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. 登録日 2016-08-09 公開日 2017-02-15 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (3.4 Å) 主引用文献 Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
5T9W	Discovery of a Potent Cyclophilin Inhibitor (Compound 5) based on Structural Simplification of Sanglifehrin A 分子名称: 3-[(3-hydroxyphenyl)methyl]-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone, Peptidyl-prolyl cis-trans isomerase A 著者 Appleby, T.C, Steadman, V, Pettit, P, Schmitz, U, Mackman, R.L, Schultz, B. 登録日 2016-09-09 公開日 2017-01-25 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Discovery of Potent Cyclophilin Inhibitors Based on the Structural Simplification of Sanglifehrin A. J. Med. Chem., 60, 2017

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