PDB: 6405 件ウェブページステータス検索Chemie searchBIRD

---

5M4N	Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase 分子名称: CHLORIDE ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(2~{S})-2-methyl-6-(3-methylquinolin-2-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]methanone, ... 著者 Baker, L.M, Brough, P, Surgenor, A. 登録日 2016-10-18 公開日 2017-02-22 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (2.6 Å) 主引用文献 Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase. J. Med. Chem., 60, 2017
5M4P	Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase 分子名称: CHLORIDE ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, ... 著者 Baker, L.M, Brough, P, Surgenor, A. 登録日 2016-10-18 公開日 2017-02-22 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase. J. Med. Chem., 60, 2017
5M4M	Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase 分子名称: CHLORIDE ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, ... 著者 Baker, L.M, Brough, P, Surgenor, A. 登録日 2016-10-18 公開日 2017-02-22 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (2.4 Å) 主引用文献 Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase. J. Med. Chem., 60, 2017
5M4K	Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase 分子名称: MAGNESIUM ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, ... 著者 Baker, L.M, Brough, P, Surgenor, A. 登録日 2016-10-18 公開日 2017-02-22 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (2.6 Å) 主引用文献 Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase. J. Med. Chem., 60, 2017
8BK7	Cryo-EM structure of beta-galactosidase at 3.3 A resolution plunged 5 ms after mixing with apoferritin 分子名称: Beta-galactosidase 著者 Torino, S, Dhurandhar, M, Efremov, R. 登録日 2022-11-08 公開日 2023-08-09 最終更新日 2023-09-13 実験手法 ELECTRON MICROSCOPY (3.3 Å) 主引用文献 Time-resolved cryo-EM using a combination of droplet microfluidics with on-demand jetting. Nat.Methods, 20, 2023
8BKG	Cryo-EM structure of beta-galactosidase at 3.2 A resolution plunged 35 ms after mixing with apoferritin 分子名称: Beta-galactosidase 著者 Torino, S, Dhurandhar, M, Efremov, R. 登録日 2022-11-09 公開日 2023-08-09 最終更新日 2023-09-13 実験手法 ELECTRON MICROSCOPY (3.2 Å) 主引用文献 Time-resolved cryo-EM using a combination of droplet microfluidics with on-demand jetting. Nat.Methods, 20, 2023
7VBU	Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 5 分子名称: 8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indole, ACETATE ION, CHLORIDE ION, ... 著者 Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. 登録日 2021-09-01 公開日 2022-02-16 最終更新日 2023-11-29 実験手法 X-RAY DIFFRACTION (1.89 Å) 主引用文献 Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors. Bioorg.Med.Chem., 52, 2021
7VBX	Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 20 分子名称: (3~{S})-3-[5-(8-cyclopropyl-2-methyl-9~{H}-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-~{N}-[(1~{R})-1-phenylethyl]pentanamide, ACETATE ION, CHLORIDE ION, ... 著者 Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. 登録日 2021-09-01 公開日 2022-02-16 最終更新日 2023-11-29 実験手法 X-RAY DIFFRACTION (2.6 Å) 主引用文献 Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors. Bioorg.Med.Chem., 52, 2021
7VBV	Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 7 分子名称: ACETATE ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ... 著者 Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. 登録日 2021-09-01 公開日 2022-02-16 最終更新日 2023-11-29 実験手法 X-RAY DIFFRACTION (2.21 Å) 主引用文献 Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors. Bioorg.Med.Chem., 52, 2021
8BK8	Cryo-EM structure of beta-galactosidase at 2.9 A resolution plunged 205 ms after mixing with apoferritin 分子名称: Beta-galactosidase 著者 Torino, S, Dhurandhar, M, Efremov, R. 登録日 2022-11-08 公開日 2023-08-09 最終更新日 2023-09-13 実験手法 ELECTRON MICROSCOPY (2.9 Å) 主引用文献 Time-resolved cryo-EM using a combination of droplet microfluidics with on-demand jetting. Nat.Methods, 20, 2023
3DRN	The crystal structure of Bcp1 from Sulfolobus Sulfataricus 分子名称: CITRIC ACID, GLYCEROL, Peroxiredoxin, ... 著者 D'Ambrosio, K, De Simone, G. 登録日 2008-07-11 公開日 2009-04-14 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (2.15 Å) 主引用文献 Insights into the catalytic mechanism of the Bcp family: functional and structural analysis of Bcp1 from Sulfolobus solfataricus Proteins, 76, 2009
6LIO	Crystal structure of human PDK2 complexed with GM67520 分子名称: 4-[[[5-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-1,2-oxazol-3-yl]carbonylamino]methyl]cyclohexane-1-carboxylic acid, GLYCEROL, SULFATE ION, ... 著者 Kang, J, Kim, J. 登録日 2019-12-12 公開日 2020-09-30 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (1.76 Å) 主引用文献 Structural basis for the inhibition of PDK2 by novel ATP- and lipoyl-binding site targeting compounds. Biochem.Biophys.Res.Commun., 527, 2020
6LIL	Crystal structure of human PDK2 complexed with an allosteric inhibitor compound 8c 分子名称: 1-(1-piperidin-4-ylpyrazol-4-yl)anthracene-9,10-dione, CITRATE ANION, DI(HYDROXYETHYL)ETHER, ... 著者 Kang, J, Kim, J. 登録日 2019-12-12 公開日 2020-09-30 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (1.93 Å) 主引用文献 Structural basis for the inhibition of PDK2 by novel ATP- and lipoyl-binding site targeting compounds. Biochem.Biophys.Res.Commun., 527, 2020
5J71	Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PS35 分子名称: 4-({5-[(piperidin-4-yl)amino]-1,3-dihydro-2H-isoindol-2-yl}sulfonyl)benzene-1,3-diol, L(+)-TARTARIC ACID, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, ... 著者 Gui, W.J, Tso, S.C, Chuang, J.L, Wu, C.Y, Qi, X, Wynn, R.M, Chuang, D.T. 登録日 2016-04-05 公開日 2017-01-25 最終更新日 2023-09-27 実験手法 X-RAY DIFFRACTION (1.65 Å) 主引用文献 Development of Dihydroxyphenyl Sulfonylisoindoline Derivatives as Liver-Targeting Pyruvate Dehydrogenase Kinase Inhibitors. J. Med. Chem., 60, 2017
6TMP	Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures 分子名称: MAGNESIUM ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(1~{R})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone, ... 著者 Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. 登録日 2019-12-05 公開日 2020-10-14 最終更新日 2024-05-15 実験手法 X-RAY DIFFRACTION (2.076 Å) 主引用文献 Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures Commun Chem, 2020
6TN0	Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures 分子名称: 2,4-bis(oxidanyl)benzamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... 著者 Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. 登録日 2019-12-05 公開日 2020-10-14 最終更新日 2024-05-15 実験手法 X-RAY DIFFRACTION (1.905 Å) 主引用文献 Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures Commun Chem, 2020
5J6A	Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PS46 分子名称: (3S)-3-amino-4-[4-({2-[(2,4-dihydroxyphenyl)sulfonyl]-2H-isoindol-5-yl}amino)piperidin-1-yl]-4-oxobutanamide, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial 著者 Gui, W.J, Tso, S.C, Chuang, J.L, Wu, C.Y, Qi, X, Wynn, R.M, Chuang, D.T. 登録日 2016-04-04 公開日 2017-01-25 最終更新日 2023-09-27 実験手法 X-RAY DIFFRACTION (2.045 Å) 主引用文献 Development of Dihydroxyphenyl Sulfonylisoindoline Derivatives as Liver-Targeting Pyruvate Dehydrogenase Kinase Inhibitors. J. Med. Chem., 60, 2017
6TMQ	Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures 分子名称: DIMETHYL SULFOXIDE, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(1~{S})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone, ... 著者 Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. 登録日 2019-12-05 公開日 2020-10-14 最終更新日 2024-05-15 実験手法 X-RAY DIFFRACTION (2.112 Å) 主引用文献 Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures Commun Chem, 2020
6NLI	1.90 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 11) 分子名称: 4-{[(2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione, FE (II) ION, Ferroxidase, ... 著者 Lovell, S, Punchi-Hewage, A, Battaile, K.P, Yao, H, Nammalwar, B, Gnanasekaran, K.K, Bunce, R.A, Reitz, A.B, Rivera, M. 登録日 2019-01-08 公開日 2019-05-08 最終更新日 2023-10-11 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity. J.Am.Chem.Soc., 141, 2019
6NLM	1.90 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 15) 分子名称: 4-{[3-(4-hydroxy-2-methoxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione, FE (II) ION, Ferroxidase, ... 著者 Lovell, S, Punchi-Hewage, A, Battaile, K.P, Yao, H, Nammalwar, B, Gnanasekaran, K.K, Bunce, R.A, Reitz, A.B, Rivera, M. 登録日 2019-01-08 公開日 2019-05-08 最終更新日 2023-10-11 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity. J.Am.Chem.Soc., 141, 2019
6NLN	1.60 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 16) 分子名称: 4-{[3-(3-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione, FE (II) ION, Ferroxidase, ... 著者 Lovell, S, Punchi-Hewage, A, Battaile, K.P, Yao, H, Nammalwar, B, Gnanasekaran, K.K, Bunce, R.A, Reitz, A.B, Rivera, M. 登録日 2019-01-08 公開日 2019-05-08 最終更新日 2023-10-11 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity. J.Am.Chem.Soc., 141, 2019
6NLJ	1.65 A resolution structure of Apo BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 12) 分子名称: 4-{[(3-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione, Ferroxidase, POTASSIUM ION 著者 Lovell, S, Punchi-Hewage, A, Battaile, K.P, Yao, H, Nammalwar, B, Gnanasekaran, K.K, Bunce, R.A, Reitz, A.B, Rivera, M. 登録日 2019-01-08 公開日 2019-05-08 最終更新日 2023-10-11 実験手法 X-RAY DIFFRACTION (1.65 Å) 主引用文献 Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity. J.Am.Chem.Soc., 141, 2019
6NLF	1.45 A resolution structure of apo BfrB from Pseudomonas aeruginosa 分子名称: Ferroxidase, POTASSIUM ION 著者 Lovell, S, Punchi-Hewage, A, Battaile, K.P, Yao, H, Nammalwar, B, Gnanasekaran, K.K, Bunce, R.A, Reitz, A.B, Rivera, M. 登録日 2019-01-08 公開日 2019-05-08 最終更新日 2023-10-11 実験手法 X-RAY DIFFRACTION (1.45 Å) 主引用文献 Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity. J.Am.Chem.Soc., 141, 2019
6TMZ	Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures 分子名称: MAGNESIUM ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(1~{R})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone, ... 著者 Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. 登録日 2019-12-05 公開日 2020-10-14 最終更新日 2024-05-15 実験手法 X-RAY DIFFRACTION (2.71 Å) 主引用文献 Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures Commun Chem, 2020
6TN2	Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures 分子名称: CHLORIDE ION, DIMETHYL SULFOXIDE, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, ... 著者 Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. 登録日 2019-12-05 公開日 2020-10-14 最終更新日 2024-05-15 実験手法 X-RAY DIFFRACTION (1.768 Å) 主引用文献 Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures Commun Chem, 2020

<34353637383940414243444546474849>