4EHG
| B-Raf Kinase Domain in Complex with an Aminopyridimine-based Inhibitor | 分子名称: | N-{2,4-difluoro-3-[({6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}carbamoyl)amino]phenyl}propane-1-sulfonamide, Serine/threonine-protein kinase B-raf | 著者 | Voegtli, W.C. | 登録日 | 2012-04-02 | 公開日 | 2013-04-24 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | 主引用文献 | Potent and selective aminopyrimidine-based B-raf inhibitors with favorable physicochemical and pharmacokinetic properties. J.Med.Chem., 55, 2012
|
|
4EHE
| B-Raf Kinase Domain in Complex with an Aminothienopyrimidine-based Inhibitor | 分子名称: | 4-amino-N-{2,6-difluoro-3-[(propylsulfonyl)amino]phenyl}thieno[3,2-d]pyrimidine-7-carboxamide, Serine/threonine-protein kinase B-raf | 著者 | Voegtli, W.C. | 登録日 | 2012-04-02 | 公開日 | 2013-04-24 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (3.3 Å) | 主引用文献 | Potent and selective aminopyrimidine-based B-raf inhibitors with favorable physicochemical and pharmacokinetic properties. J.Med.Chem., 55, 2012
|
|
6O9D
| Structure of the IRAK4 kinase domain with compound 5 | 分子名称: | Interleukin-1 receptor-associated kinase 4, N-{7-[4-(aminomethyl)piperidin-1-yl]quinolin-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide | 著者 | Yu, C, Drobnick, J, Bryan, M.C, Kiefer, J, Lupardus, P.J. | 登録日 | 2019-03-13 | 公開日 | 2019-05-22 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | 主引用文献 | Development of Potent and Selective Pyrazolopyrimidine IRAK4 Inhibitors. J.Med.Chem., 62, 2019
|
|
6O8U
| Crystal structure of IRAK4 in complex with compound 23 | 分子名称: | GLYCEROL, Interleukin-1 receptor-associated kinase 4, N-[2,2-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, ... | 著者 | Kiefer, J.R, Yu, C, Drobnick, J, Bryan, M.C, Lupardus, P.J. | 登録日 | 2019-03-12 | 公開日 | 2019-05-22 | 最終更新日 | 2019-07-24 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Development of Potent and Selective Pyrazolopyrimidine IRAK4 Inhibitors. J.Med.Chem., 62, 2019
|
|
6UYA
| Crystal structure of Compound 19 bound to IRAK4 | 分子名称: | Interleukin-1 receptor-associated kinase 4, N-{2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(morpholin-4-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide, SULFATE ION | 著者 | Kiefer, J.R, Bryan, M.C, Lupardus, P.J, Zarrin, A.A, Rajapaksa, N.S, Gobbi, A, Drobnick, J, Kolesnikov, A, Liang, J, Do, S. | 登録日 | 2019-11-12 | 公開日 | 2019-11-20 | 最終更新日 | 2020-04-01 | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | 主引用文献 | Discovery of Potent Benzolactam IRAK4 Inhibitors with Robust in Vivo Activity. Acs Med.Chem.Lett., 11, 2020
|
|
6IZH
| |
6WOK
| Crystal structure of estrogen receptor alpha in complex with receptor degrader 6 | 分子名称: | (1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-beta-carboline, (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, Estrogen receptor | 著者 | Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Wang, X, Labadie, S. | 登録日 | 2020-04-24 | 公開日 | 2020-07-01 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.309 Å) | 主引用文献 | Discovery of GNE-149 as a Full Antagonist and Efficient Degrader of Estrogen Receptor alpha for ER+ Breast Cancer. Acs Med.Chem.Lett., 11, 2020
|
|
8JO4
| Cryo-EM structure of a Legionella effector complexed with actin and ATP | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, Actin, alpha skeletal muscle, ... | 著者 | Zhou, X.T, Wang, X.F, Tan, J.X, Zhu, Y.Q. | 登録日 | 2023-06-07 | 公開日 | 2024-05-01 | 最終更新日 | 2024-07-24 | 実験手法 | ELECTRON MICROSCOPY (3.04 Å) | 主引用文献 | Legionella effector LnaB is a phosphoryl AMPylase that impairs phosphosignalling. Nature, 631, 2024
|
|
8JO3
| Cryo-EM structure of a Legionella effector complexed with actin and AMP | 分子名称: | ADENOSINE MONOPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Actin, ... | 著者 | Zhou, X.T, Wang, X.F, Tan, J.X, Zhu, Y.Q. | 登録日 | 2023-06-07 | 公開日 | 2024-05-01 | 最終更新日 | 2024-07-24 | 実験手法 | ELECTRON MICROSCOPY (2.66 Å) | 主引用文献 | Legionella effector LnaB is a phosphoryl AMPylase that impairs phosphosignalling. Nature, 631, 2024
|
|
6J72
| Crystal structure of IniA from Mycobacterium smegmatis with GTP bound | 分子名称: | GUANOSINE-5'-TRIPHOSPHATE, Isoniazid inducible gene protein IniA, L(+)-TARTARIC ACID, ... | 著者 | Wang, M.F, Guo, X.Y, Hu, J.J, Li, J, Rao, Z.H. | 登録日 | 2019-01-16 | 公開日 | 2019-09-11 | 最終更新日 | 2024-03-27 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Mycobacterial dynamin-like protein IniA mediates membrane fission. Nat Commun, 10, 2019
|
|
6J73
| Crystal structure of IniA from Mycobacterium smegmatis | 分子名称: | Isoniazid inducible gene protein IniA | 著者 | Wang, M.F, Guo, X.Y, Hu, J.J, Li, J, Rao, Z.H. | 登録日 | 2019-01-16 | 公開日 | 2019-09-11 | 最終更新日 | 2024-03-27 | 実験手法 | X-RAY DIFFRACTION (3.211 Å) | 主引用文献 | Mycobacterial dynamin-like protein IniA mediates membrane fission. Nat Commun, 10, 2019
|
|
7MSA
| GDC-9545 in complex with estrogen receptor alpha | 分子名称: | (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, 3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol, Estrogen receptor | 著者 | Kiefer, J.R, Vinogradova, M, Liang, J, Zbieg, J.R, Wang, X, Ortwine, D.F. | 登録日 | 2021-05-10 | 公開日 | 2021-06-02 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | 主引用文献 | GDC-9545 (Giredestrant): A Potent and Orally Bioavailable Selective Estrogen Receptor Antagonist and Degrader with an Exceptional Preclinical Profile for ER+ Breast Cancer. J.Med.Chem., 64, 2021
|
|
7WIW
| Cryo-EM structure of Mycobacterium tuberculosis irtAB complexed with ATP in an occluded conformation | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Mycobactin import ATP-binding/permease protein IrtA, ... | 著者 | Zhang, B, Sun, S, Yang, H, Rao, Z. | 登録日 | 2022-01-05 | 公開日 | 2023-01-25 | 最終更新日 | 2024-04-10 | 実験手法 | ELECTRON MICROSCOPY (3.12 Å) | 主引用文献 | Cryo-EM structures for the Mycobacterium tuberculosis iron-loaded siderophore transporter IrtAB. Protein Cell, 14, 2023
|
|
7WIX
| Cryo-EM structure of Mycobacterium tuberculosis irtAB in complex with ADP | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Mycobactin import ATP-binding/permease protein IrtA, ... | 著者 | Zhang, B, Sun, S, Yang, H, Rao, Z. | 登録日 | 2022-01-05 | 公開日 | 2023-01-25 | 最終更新日 | 2024-04-10 | 実験手法 | ELECTRON MICROSCOPY (3.53 Å) | 主引用文献 | Cryo-EM structures for the Mycobacterium tuberculosis iron-loaded siderophore transporter IrtAB. Protein Cell, 14, 2023
|
|
7WIV
| Cryo-EM structure of Mycobacterium tuberculosis irtAB in complex with an AMP-PNP | 分子名称: | Mycobactin import ATP-binding/permease protein IrtA, Mycobactin import ATP-binding/permease protein IrtB, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | 著者 | Zhang, B, Sun, S, Yang, H, Rao, Z. | 登録日 | 2022-01-05 | 公開日 | 2023-01-25 | 最終更新日 | 2024-04-10 | 実験手法 | ELECTRON MICROSCOPY (2.88 Å) | 主引用文献 | Cryo-EM structures for the Mycobacterium tuberculosis iron-loaded siderophore transporter IrtAB. Protein Cell, 14, 2023
|
|
7WIU
| Cryo-EM structure of Mycobacterium tuberculosis irtAB in inward-facing state | 分子名称: | Mycobactin import ATP-binding/permease protein IrtA, Mycobactin import ATP-binding/permease protein IrtB | 著者 | Zhang, B, Sun, S, Yang, H, Rao, Z. | 登録日 | 2022-01-05 | 公開日 | 2023-01-25 | 最終更新日 | 2024-04-10 | 実験手法 | ELECTRON MICROSCOPY (3.48 Å) | 主引用文献 | Cryo-EM structures for the Mycobacterium tuberculosis iron-loaded siderophore transporter IrtAB. Protein Cell, 14, 2023
|
|
5V9T
| Crystal structure of selective pyrrolidine amide KDM5a inhibitor N-{(3R)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide (compound 48) | 分子名称: | Lysine-specific demethylase 5A, N-{(3R)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide, NICKEL (II) ION, ... | 著者 | Kiefer, J.R, Liang, J, Vinogradova, M. | 登録日 | 2017-03-23 | 公開日 | 2017-05-10 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (3.05 Å) | 主引用文献 | From a novel HTS hit to potent, selective, and orally bioavailable KDM5 inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
|
|
5W0F
| CREBBP Bromodomain in complex with Cpd3 ((S)-1-(3-(6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydrofuran-3-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | 分子名称: | 1-{3-[6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, CREB-binding protein | 著者 | Murray, J.M. | 登録日 | 2017-05-30 | 公開日 | 2018-03-07 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP). J. Med. Chem., 60, 2017
|
|
5W0L
| CREBBP Bromodomain in complex with Cpd10 (1-(3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | 分子名称: | 1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, CREB-binding protein | 著者 | Murray, J.M. | 登録日 | 2017-05-31 | 公開日 | 2018-03-07 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.549 Å) | 主引用文献 | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP). J. Med. Chem., 60, 2017
|
|
5W0Q
| CREBBP Bromodomain in complex with Cpd17 (N,2,7-trimethyl-2,3-dihydro-4H-benzo[b][1,4]oxazine-4-carboxamide) | 分子名称: | (2R)-N,2,7-trimethyl-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide, CREB-binding protein, SULFATE ION | 著者 | Murray, J.M. | 登録日 | 2017-05-31 | 公開日 | 2018-03-07 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP). J. Med. Chem., 60, 2017
|
|
5V9P
| Crystal structure of pyrrolidine amide inhibitor [(3S)-3-(4-bromo-1H-pyrazol-1-yl)pyrrolidin-1-yl][3-(propan-2-yl)-1H-pyrazol-5-yl]methanone (compound 35) in complex with KDM5A | 分子名称: | Lysine-specific demethylase 5A, NICKEL (II) ION, SULFATE ION, ... | 著者 | Kiefer, J.R, Liang, J, Vinogradova, M. | 登録日 | 2017-03-23 | 公開日 | 2017-05-10 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | From a novel HTS hit to potent, selective, and orally bioavailable KDM5 inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
|
|
5W0I
| CREBBP Bromodomain in complex with Cpd8 (1-(3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydrofuran-3-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | 分子名称: | 1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, CREB-binding protein, DIMETHYL SULFOXIDE, ... | 著者 | Murray, J.M. | 登録日 | 2017-05-30 | 公開日 | 2018-03-07 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | 主引用文献 | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP). J. Med. Chem., 60, 2017
|
|
3TV4
| Human B-Raf Kinase Domain in Complex with an Bromopyridine Benzamide Inhibitor | 分子名称: | N-(6-amino-5-bromopyridin-3-yl)-2,6-difluoro-3-[(propylsulfonyl)amino]benzamide, Serine/threonine-protein kinase B-raf | 著者 | Voegtli, W.C, Selby, L.T, Wu, W.-I. | 登録日 | 2011-09-19 | 公開日 | 2011-10-05 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (3.4 Å) | 主引用文献 | Pyrazolopyridine Inhibitors of B-Raf(V600E). Part 1: The Development of Selective, Orally Bioavailable, and Efficacious Inhibitors. ACS Med Chem Lett, 2, 2011
|
|
3TV6
| Human B-Raf Kinase Domain in Complex with a Methoxypyrazolopyridinyl Benzamide Inhibitor | 分子名称: | 2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-[(propylsulfonyl)amino]benzamide, Serine/threonine-protein kinase B-raf | 著者 | Voegtli, W.C, Sturgis, H.L, Wu, W.-I. | 登録日 | 2011-09-19 | 公開日 | 2011-10-05 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (3.3 Å) | 主引用文献 | Pyrazolopyridine Inhibitors of B-Raf(V600E). Part 1: The Development of Selective, Orally Bioavailable, and Efficacious Inhibitors. ACS Med Chem Lett, 2, 2011
|
|
8W85
| HLA-DQ2.5-gamma2 gliadin peptide in complex with DQN0385AE01 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DQN0385AE01 Fab heavy chain, DQN0385AE01 Fab light chain, ... | 著者 | Irie, M, Tsushima, T, Teranishi-Ikawa, Y, Takahashi, N, Ishii, S, Okura, Y, Fukami, T.A, Torizawa, T. | 登録日 | 2023-08-31 | 公開日 | 2023-11-08 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.769 Å) | 主引用文献 | Characterizations of a neutralizing antibody broadly reactive to multiple gluten peptide:HLA-DQ2.5 complexes in the context of celiac disease. Nat Commun, 14, 2023
|
|