4URK
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![BU of 4urk by Molmil](/molmil-images/mine/4urk) | PI3Kg in complex with AZD6482 | 分子名称: | 2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid, PHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM | 著者 | Giordanetto, F, Barlaam, B, Berglund, S, Edman, K, Karlsson, O, Lindberg, J, Nylander, S, Inghardt, T. | 登録日 | 2014-06-30 | 公開日 | 2014-10-22 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Discovery of 9-(1-Phenoxyethyl)-2-Morpholino-4-Oxo-Pyrido[1, 2-A]Pyrimidine-7-Carboxamides as Oral Pi3Kbeta Inhibitors, Useful as Antiplatelet Agents. Bioorg.Med.Chem.Lett., 24, 2014
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8G69
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![BU of 8g69 by Molmil](/molmil-images/mine/8g69) | Wildtype PTP1b in complex with DES5743 | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(5-ethyl-3-methyl-1H-pyrazol-1-yl)aniline, MAGNESIUM ION, ... | 著者 | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | 登録日 | 2023-02-14 | 公開日 | 2023-04-26 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | 主引用文献 | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
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8G67
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![BU of 8g67 by Molmil](/molmil-images/mine/8g67) | Wildtype PTP1b in complex with DES4884 | 分子名称: | 6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | 著者 | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | 登録日 | 2023-02-14 | 公開日 | 2023-04-26 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | 主引用文献 | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
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8G6A
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![BU of 8g6a by Molmil](/molmil-images/mine/8g6a) | Wildtype PTP1b in complex with DES6016 | 分子名称: | DIMETHYL SULFOXIDE, MAGNESIUM ION, TRIETHYLENE GLYCOL, ... | 著者 | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | 登録日 | 2023-02-14 | 公開日 | 2023-04-26 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | 主引用文献 | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
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8G68
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![BU of 8g68 by Molmil](/molmil-images/mine/8g68) | Wildtype PTP1b in complex with DES5742 | 分子名称: | 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline, Tyrosine-protein phosphatase non-receptor type 1 | 著者 | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | 登録日 | 2023-02-14 | 公開日 | 2023-04-26 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | 主引用文献 | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
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8G65
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![BU of 8g65 by Molmil](/molmil-images/mine/8g65) | Wildtype PTP1b in complex with DES4799 | 分子名称: | 4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | 著者 | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | 登録日 | 2023-02-14 | 公開日 | 2023-04-26 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
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4AEL
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![BU of 4ael by Molmil](/molmil-images/mine/4ael) | PDE10A in complex with the inhibitor AZ5 | 分子名称: | 2-(2'-ETHOXYBIPHENYL-4-YL)-4-HYDROXY-1,6-NAPHTHYRIDINE-3-CARBONITRILE, CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE 10A, ... | 著者 | Bauer, U, Giordanetto, F, Bauer, M, OMahony, G, Johansson, K.E, Knecht, W, Hartleib-Geschwindner, J, Toppner Carlsson, E, Enroth, C, Sjogren, T. | 登録日 | 2012-01-11 | 公開日 | 2012-01-25 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Discovery of 4-Hydroxy-1,6-Naphthyridine-3-Carbonitrile Derivatives as Novel Pde10A Inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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4CFF
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![BU of 4cff by Molmil](/molmil-images/mine/4cff) | Structure of full length human AMPK in complex with a small molecule activator, a thienopyridone derivative (A-769662) | 分子名称: | 3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile, 5'-AMP-ACTIVATED PROTEIN KINASE CATALYTIC SUBUNIT ALPHA-2, 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT BETA-1, ... | 著者 | Xiao, B, Sanders, M.J, Carmena, D, Bright, N.J, Haire, L.F, Underwood, E, Patel, B.R, Heath, R.B, Walker, P.A, Hallen, S, Giordanetto, F, Martin, S.R, Carling, D, Gamblin, S.J. | 登録日 | 2013-11-14 | 公開日 | 2013-12-25 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (3.924 Å) | 主引用文献 | Structural Basis of Ampk Regulation by Small Molecule Activators. Nat.Commun., 4, 2013
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4CFE
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![BU of 4cfe by Molmil](/molmil-images/mine/4cfe) | Structure of full length human AMPK in complex with a small molecule activator, a benzimidazole derivative (991) | 分子名称: | 5'-AMP-ACTIVATED PROTEIN KINASE CATALYTIC SUBUNIT ALPHA-2, 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT BETA-1, 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT GAMMA-1, ... | 著者 | Xiao, B, Sanders, M.J, Carmena, D, Bright, N.J, Haire, L.F, Underwood, E, Patel, B.R, Heath, R.B, Walker, P.A, Hallen, S, Giordanetto, F, Martin, S.R, Carling, D, Gamblin, S.J. | 登録日 | 2013-11-14 | 公開日 | 2013-12-25 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (3.023 Å) | 主引用文献 | Structural Basis of Ampk Regulation by Small Molecule Activators. Nat.Commun., 4, 2013
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6G5J
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![BU of 6g5j by Molmil](/molmil-images/mine/6g5j) | Secreted phospholipase A2 type X in complex with ligand | 分子名称: | (3~{R})-3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]butanoic acid, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | 著者 | Sandmark, J, Oster, L. | 登録日 | 2018-03-29 | 公開日 | 2018-09-05 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Design of Selective sPLA2-X Inhibitor (-)-2-{2-[Carbamoyl-6-(trifluoromethoxy)-1H-indol-1-yl]pyridine-2-yl}propanoic Acid. ACS Med Chem Lett, 9, 2018
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5G3M
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![BU of 5g3m by Molmil](/molmil-images/mine/5g3m) | Discovery of a novel secreted phospholipase A2 (sPLA2) inhibitor. | 分子名称: | 4-BENZYLBENZAMIDE, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | 著者 | Sandmark, J, Bodin, C, Hallberg, K. | 登録日 | 2016-04-29 | 公開日 | 2016-09-14 | 最終更新日 | 2018-04-04 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Discovery of Azd2716: A Novel Secreted Phospholipase A2 (Spla2) Inhibitor for the Treatment of Coronary Artery Disease Acs Med.Chem.Lett., 7, 2016
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5G3N
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![BU of 5g3n by Molmil](/molmil-images/mine/5g3n) | Discovery of a novel secreted phospholipase A2 (sPLA2) inhibitor. | 分子名称: | 3-(5'-BENZYL-2'-CARBAMOYLBIPHENYL-3-YL)PROPANOIC ACID, CALCIUM ION, FORMIC ACID, ... | 著者 | Sandmark, J, Bodin, C, Hallberg, K. | 登録日 | 2016-04-29 | 公開日 | 2016-09-14 | 最終更新日 | 2018-04-04 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Discovery of Azd2716: A Novel Secreted Phospholipase A2 (Spla2) Inhibitor for the Treatment of Coronary Artery Disease Acs Med.Chem.Lett., 7, 2016
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7QB1
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![BU of 7qb1 by Molmil](/molmil-images/mine/7qb1) | PPARg in complex with inhibitor | 分子名称: | 3-[(3,4-dichlorophenyl)methyl]-4-oxidanylidene-6-phenoxy-phthalazine-1-carboxylic acid, Peroxisome proliferator-activated receptor gamma, SULFATE ION | 著者 | Petersen, J. | 登録日 | 2021-11-17 | 公開日 | 2022-05-04 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Discovery by Virtual Screening of an Inhibitor of CDK5-Mediated PPAR gamma Phosphorylation. Acs Med.Chem.Lett., 13, 2022
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5OWC
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![BU of 5owc by Molmil](/molmil-images/mine/5owc) | Indole-2 carboxamides as selective secreted phospholipase A2 type X (sPLA2-X) inhibitors | 分子名称: | 3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]propanoic acid, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | 著者 | Sandmark, J.S, Roth, R.G, Knerr, L, Bodin, C, Pettersen, D. | 登録日 | 2017-08-31 | 公開日 | 2018-08-01 | 最終更新日 | 2021-05-05 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Discovery of a Series of Indole-2 Carboxamides as Selective Secreted Phospholipase A2Type X (sPLA2-X) Inhibitors. Acs Med.Chem.Lett., 9, 2018
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5OW8
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![BU of 5ow8 by Molmil](/molmil-images/mine/5ow8) | Indole-2 carboxamides as selective secreted phospholipase A2 type X (sPLA2-X) inhibitors | 分子名称: | 1-[3-(trifluoromethyl)phenyl]indole-2-carboxamide, CALCIUM ION, CHLORIDE ION, ... | 著者 | Sandmark, J.S, Roth, R.G, Knerr, L, Bodin, C, Pettersen, D. | 登録日 | 2017-08-31 | 公開日 | 2018-08-01 | 最終更新日 | 2021-05-05 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Discovery of a Series of Indole-2 Carboxamides as Selective Secreted Phospholipase A2Type X (sPLA2-X) Inhibitors. Acs Med.Chem.Lett., 9, 2018
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8TU6
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![BU of 8tu6 by Molmil](/molmil-images/mine/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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8TSB
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![BU of 8tsb by Molmil](/molmil-images/mine/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
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![BU of 8tsa by Molmil](/molmil-images/mine/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
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![BU of 8ts8 by Molmil](/molmil-images/mine/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
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![BU of 8tsd by Molmil](/molmil-images/mine/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
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![BU of 8ts7 by Molmil](/molmil-images/mine/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
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![BU of 8ts9 by Molmil](/molmil-images/mine/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
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![BU of 8tsc by Molmil](/molmil-images/mine/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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4CFH
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![BU of 4cfh by Molmil](/molmil-images/mine/4cfh) | Structure of an active form of mammalian AMPK | 分子名称: | 5'-AMP-ACTIVATED PROTEIN KINASE CATALYTIC SUBUNIT ALPHA-1, 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT BETA-2, 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT GAMMA-1, ... | 著者 | Xiao, B, Sanders, M.J, Underwood, E, Heath, R, Mayer, F, Carmena, D, Jing, C, Walker, P.A, Eccleston, J.F, Haire, L.F, Saiu, P, Howell, S.A, Aasland, R, Martin, S.R, Carling, D, Gamblin, S.J. | 登録日 | 2013-11-18 | 公開日 | 2013-12-25 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (3.24 Å) | 主引用文献 | Structure of Mammalian Ampk and its Regulation by Adp Nature, 472, 2011
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8T8Q
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![BU of 8t8q by Molmil](/molmil-images/mine/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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