8JN8
 
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8JN9
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8T6D
 | | Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors | | 分子名称: | (3R)-1'-[3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3H-spiro[[1]benzofuran-2,4'-piperidin]-3-amine, SULFATE ION, Tyrosine-protein phosphatase non-receptor type 11 | | 著者 | Tang, Y, Nguyen, V, Wilbur, J.D. | | 登録日 | 2023-06-15 | | 公開日 | 2023-10-11 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors.
J.Med.Chem., 66, 2023
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8T6G
 | | Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors | | 分子名称: | (1S)-1-{6-[(1S)-1-amino-1,3-dihydrospiro[indene-2,4'-piperidin]-1'-yl]-3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-5-yl}ethan-1-ol, SULFATE ION, Tyrosine-protein phosphatase non-receptor type 11 | | 著者 | Tang, Y, Nugyen, V, Wilbur, J.D. | | 登録日 | 2023-06-15 | | 公開日 | 2023-10-11 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors.
J.Med.Chem., 66, 2023
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8T7C
 | | Crystal structure of human phospholipase C gamma 2 | | 分子名称: | 1,2-ETHANEDIOL, 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2, CALCIUM ION | | 著者 | Chen, Y, Choi, H, Zhuang, N, Hu, L, Qian, D, Wang, J. | | 登録日 | 2023-06-20 | | 公開日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | The crystal and cryo-EM structures of PLCg2 reveal dynamic inter-domain recognitions in autoinhibition
To Be Published
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8T7Q
 | | Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors | | 分子名称: | 1-{3-[(2-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl}-4-methylpiperidin-4-amine, Tyrosine-protein phosphatase non-receptor type 11 | | 著者 | Tang, Y, Nguyen, V, Wilbur, J.D. | | 登録日 | 2023-06-21 | | 公開日 | 2023-10-11 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors.
J.Med.Chem., 66, 2023
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8T8Q
 | | Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors | | 分子名称: | 1-[(3P)-3-(3-chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine, Tyrosine-protein phosphatase non-receptor type 11 | | 著者 | Tang, Y, Nguyen, V, Wilbur, J.D. | | 登録日 | 2023-06-23 | | 公開日 | 2023-10-11 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | | 主引用文献 | Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors.
J.Med.Chem., 66, 2023
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8TDU
 | | STX-478, a Mutant-Selective, Allosteric Inhibitor bound to PI3Kalpha | | 分子名称: | N-(2-aminopyrimidin-5-yl)-N'-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea, N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | 著者 | Hilbert, B.J, Brooijmans, N, Buckbinder, L, St.Jean Jr, D.J. | | 登録日 | 2023-07-05 | | 公開日 | 2023-09-06 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (3.11 Å) | | 主引用文献 | STX-478, a Mutant-Selective, Allosteric PI3K alpha Inhibitor Spares Metabolic Dysfunction and Improves Therapeutic Response in PI3K alpha-Mutant Xenografts.
Cancer Discov, 13, 2023
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8TGD
 | | STX-478, a Mutant-Selective, Allosteric Inhibitor bound to H1047R PI3Kalpha | | 分子名称: | 1,2-ETHANEDIOL, N-(2-aminopyrimidin-5-yl)-N'-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea, N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide, ... | | 著者 | Hilbert, B, Brooijmans, N, Buckbinder, L, St.Jean Jr, D.J. | | 登録日 | 2023-07-12 | | 公開日 | 2023-09-06 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.928 Å) | | 主引用文献 | STX-478, a Mutant-Selective, Allosteric PI3K alpha Inhibitor Spares Metabolic Dysfunction and Improves Therapeutic Response in PI3K alpha-Mutant Xenografts.
Cancer Discov, 13, 2023
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8TSB
 | | Human PI3K p85alpha/p110alpha bound to compound 2 | | 分子名称: | 5-(3-bromo-5-fluorobenzamido)-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | 登録日 | 2023-08-11 | | 公開日 | 2023-11-22 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (3.53 Å) | | 主引用文献 | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TSA
 | | Human PI3K p85alpha/p110alpha H1047R bound to compound 2 | | 分子名称: | 5-(3-bromo-5-fluorobenzamido)-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J, Valverde, R. | | 登録日 | 2023-08-11 | | 公開日 | 2023-11-22 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | | 主引用文献 | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TS8
 | | p85alpha/p110alpha heterodimer H1047R mutant | | 分子名称: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | 登録日 | 2023-08-11 | | 公開日 | 2023-11-22 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.72 Å) | | 主引用文献 | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TSD
 | | Human PI3K p85alpha/p110alpha bound to RLY-2608 | | 分子名称: | N-{(3R,6M)-3-(2-chloro-5-fluorophenyl)-6-[(4S)-5-cyano[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-3-fluoro-5-(trifluoromethyl)benzamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | 登録日 | 2023-08-11 | | 公開日 | 2023-11-22 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TS7
 | | Human PI3K p85alpha/p110alpha | | 分子名称: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | 登録日 | 2023-08-11 | | 公開日 | 2023-11-22 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.71 Å) | | 主引用文献 | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TS9
 | | Human PI3K p85alpha/p110alpha H1047R bound to compound 1 | | 分子名称: | 5-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | 登録日 | 2023-08-11 | | 公開日 | 2023-11-22 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.83 Å) | | 主引用文献 | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TSC
 | | Human PI3K p85alpha/p110alpha H1047R bound to compound 3 | | 分子名称: | (1S)-7-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-1-(2-methylphenyl)-3-oxo-2,3-dihydro-1H-isoindole-5-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | 登録日 | 2023-08-11 | | 公開日 | 2023-11-22 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (3.62 Å) | | 主引用文献 | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TU6
 | | CryoEM structure of PI3Kalpha | | 分子名称: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Valverde, R, Shi, H, Holliday, M. | | 登録日 | 2023-08-15 | | 公開日 | 2023-11-15 | | 最終更新日 | 2024-02-21 | | 実験手法 | ELECTRON MICROSCOPY (3.12 Å) | | 主引用文献 | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8W9B
 | | CryoEM structure of human PI3K-alpha (P85/P110-H1047R) with QR-8557 binding at an allosteric site | | 分子名称: | 1-[(1S)-1-(5-fluoranyl-3-methyl-1-benzofuran-2-yl)-2-methyl-propyl]-3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)urea, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Huang, X, Ren, X, Zhong, W. | | 登録日 | 2023-09-05 | | 公開日 | 2024-04-17 | | 最終更新日 | 2024-07-24 | | 実験手法 | ELECTRON MICROSCOPY (3 Å) | | 主引用文献 | Cryo-EM structures reveal two allosteric inhibition modes of PI3K alpha H1047R involving a re-shaping of the activation loop.
Structure, 32, 2024
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8W9A
 | | CryoEM structure of human PI3K-alpha (P85/P110-H1047R) with QR-7909 binding at an allosteric site | | 分子名称: | 6-chloranyl-3-[[(1R)-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxidanylidene-quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Huang, X, Ren, X, Zhong, W. | | 登録日 | 2023-09-05 | | 公開日 | 2024-04-17 | | 最終更新日 | 2024-07-24 | | 実験手法 | ELECTRON MICROSCOPY (2.7 Å) | | 主引用文献 | Cryo-EM structures reveal two allosteric inhibition modes of PI3K alpha H1047R involving a re-shaping of the activation loop.
Structure, 32, 2024
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8U7X
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8U7W
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8WFY
 | | The Crystal Structure of SHP2 from Biortus. | | 分子名称: | 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine, Tyrosine-protein phosphatase non-receptor type 11 | | 著者 | Wang, F, Cheng, W, Yuan, Z, Qi, J, Li, J. | | 登録日 | 2023-09-20 | | 公開日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | The Crystal Structure of SHP2 from Biortus.
To Be Published
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8WX7
 | | Crystal structure of SHP2 in complex with JAB-3186 | | 分子名称: | (5~{S})-1'-[6-azanyl-5-(2-azanyl-3-chloranyl-pyridin-4-yl)sulfanyl-pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | 著者 | Ma, C, Gao, P, Kang, D, Han, H, Sun, X, Zhang, W, Qian, D, Wang, Y, Long, W. | | 登録日 | 2023-10-27 | | 公開日 | 2024-08-14 | | 最終更新日 | 2024-09-04 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | Discovery of JAB-3312, a Potent SHP2 Allosteric Inhibitor for Cancer Treatment.
J.Med.Chem., 67, 2024
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8X2P
 | | The Crystal Structure of LCK from Biortus. | | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, TETRAETHYLENE GLYCOL, ... | | 著者 | Wang, F, Cheng, W, Lv, Z, Meng, Q, Lu, Y. | | 登録日 | 2023-11-10 | | 公開日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | The Crystal Structure of LCK from Biortus.
To Be Published
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8V8H
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 4). | | 分子名称: | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, 2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | 著者 | Gunn, R.J, Lawson, J.D. | | 登録日 | 2023-12-05 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (3.58 Å) | | 主引用文献 | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
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