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BU of 5ibs by Molmil

Structure of E76Q, a Cancer-Associated Mutation of the Oncogenic Phosphatase SHP2
分子名称:	Tyrosine-protein phosphatase non-receptor type 11
著者	Blacklow, S.C, Stams, T, Fodor, M, LaRochelle, J.R.
登録日	2016-02-22
公開日	2016-04-13
最終更新日	2023-09-27
実験手法	X-RAY DIFFRACTION (2.32 Å)
主引用文献	Structural and Functional Consequences of Three Cancer-Associated Mutations of the Oncogenic Phosphatase SHP2. Biochemistry, 55, 2016

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BU of 5ibm by Molmil

Structure of S502P, a Cancer-Associated Mutation of the Oncogenic Phosphatase SHP2
分子名称:	Tyrosine-protein phosphatase non-receptor type 11
著者	Blacklow, S.C, Stams, T, Fodor, M, LaRochelle, J.R.
登録日	2016-02-22
公開日	2016-04-13
最終更新日	2023-09-27
実験手法	X-RAY DIFFRACTION (2.18 Å)
主引用文献	Structural and Functional Consequences of Three Cancer-Associated Mutations of the Oncogenic Phosphatase SHP2. Biochemistry, 55, 2016

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BU of 6bn5 by Molmil

Non-receptor Protein Tyrosine Phosphatase SHP2 F285S in Complex with Allosteric Inhibitor JLR-2
分子名称:	3-benzyl-8-chloro-2-hydroxy-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one, Tyrosine-protein phosphatase non-receptor type 11
著者	Blacklow, S.C, Stams, T, Fodor, M, LaRochelle, J.R.
登録日	2017-11-16
公開日	2017-12-13
最終更新日	2023-10-04
実験手法	X-RAY DIFFRACTION (2.22 Å)
主引用文献	Identification of an allosteric benzothiazolopyrimidone inhibitor of the oncogenic protein tyrosine phosphatase SHP2. Bioorg. Med. Chem., 25, 2017

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BU of 6crf by Molmil

Crystal Structure of Shp2 E76K GOF Mutant in the Open Conformation
分子名称:	GLYCEROL, Tyrosine-protein phosphatase non-receptor type 11
著者	Stams, T, Fodor, M.
登録日	2018-03-17
公開日	2018-11-07
最終更新日	2023-10-04
実験手法	X-RAY DIFFRACTION (2.62 Å)
主引用文献	Structural reorganization of SHP2 by oncogenic mutations and implications for oncoprotein resistance to allosteric inhibition. Nat Commun, 9, 2018

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BU of 5i6v by Molmil

Structure of F285S, a Cancer-Associated Mutation of the Oncogenic Phosphatase SHP2
分子名称:	GLYCEROL, Tyrosine-protein phosphatase non-receptor type 11
著者	Xu, X, Blacklow, S.C.
登録日	2016-02-16
公開日	2016-04-13
最終更新日	2023-09-27
実験手法	X-RAY DIFFRACTION (1.87 Å)
主引用文献	Structural and Functional Consequences of Three Cancer-Associated Mutations of the Oncogenic Phosphatase SHP2. Biochemistry, 55, 2016

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BU of 6crg by Molmil

Crystal Structure of Shp2 E76K GOF Mutant in complex with SHP099
分子名称:	6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine, GLYCEROL, SULFATE ION, ...
著者	Stams, T, Fodor, M.
登録日	2018-03-17
公開日	2018-11-07
最終更新日	2023-10-04
実験手法	X-RAY DIFFRACTION (2.75 Å)
主引用文献	Structural reorganization of SHP2 by oncogenic mutations and implications for oncoprotein resistance to allosteric inhibition. Nat Commun, 9, 2018

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BU of 8tu6 by Molmil

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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BU of 8tsa by Molmil

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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BU of 8tsb by Molmil

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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BU of 8ts8 by Molmil

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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BU of 8tsd by Molmil

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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BU of 8ts7 by Molmil

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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BU of 8ts9 by Molmil

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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BU of 8tsc by Molmil

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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BU of 6bmx by Molmil

Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP844
分子名称:	1-(3-chloro-4-{[1-(2-hydroxy-3-methoxyphenyl)-5-oxo[1,2,4]triazolo[4,3-a]quinazolin-4(5H)-yl]methyl}benzene-1-carbonyl)-L-proline, GLYCEROL, PHOSPHATE ION, ...
著者	Stams, T, Fodor, M.
登録日	2017-11-15
公開日	2018-01-17
最終更新日	2023-10-04
実験手法	X-RAY DIFFRACTION (2.424 Å)
主引用文献	Dual Allosteric Inhibition of SHP2 Phosphatase. ACS Chem. Biol., 13, 2018

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BU of 6bmv by Molmil

Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP504
分子名称:	3-{4-[(2-chlorophenyl)methyl]-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl}-4-hydroxybenzoic acid, PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 11
著者	Stams, T, Fodor, M.
登録日	2017-11-15
公開日	2018-01-17
最終更新日	2023-10-04
実験手法	X-RAY DIFFRACTION (2.053 Å)
主引用文献	Dual Allosteric Inhibition of SHP2 Phosphatase. ACS Chem. Biol., 13, 2018

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BU of 6bmw by Molmil

Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP504
分子名称:	3-{4-[(2-chlorophenyl)methyl]-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl}-4-hydroxybenzoic acid, 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine, GLYCEROL, ...
著者	Stams, T, Fodor, M.
登録日	2017-11-15
公開日	2018-01-17
最終更新日	2023-10-04
実験手法	X-RAY DIFFRACTION (2.1 Å)
主引用文献	Dual Allosteric Inhibition of SHP2 Phosphatase. ACS Chem. Biol., 13, 2018

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BU of 6bmu by Molmil

Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP244
分子名称:	4-[(2-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxyphenyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one, 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine, GLYCEROL, ...
著者	Stams, T, Fodor, M.
登録日	2017-11-15
公開日	2018-01-17
最終更新日	2023-10-04
実験手法	X-RAY DIFFRACTION (2.12 Å)
主引用文献	Dual Allosteric Inhibition of SHP2 Phosphatase. ACS Chem. Biol., 13, 2018

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BU of 6bmr by Molmil

Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP244
分子名称:	4-[(2-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxyphenyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one, GLYCEROL, PHOSPHATE ION, ...
著者	Stams, T, Fodor, M.
登録日	2017-11-15
公開日	2018-01-17
最終更新日	2023-10-04
実験手法	X-RAY DIFFRACTION (2.205 Å)
主引用文献	Dual Allosteric Inhibition of SHP2 Phosphatase. ACS Chem. Biol., 13, 2018

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BU of 6bmy by Molmil

Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP844
分子名称:	1-(3-chloro-4-{[1-(2-hydroxy-3-methoxyphenyl)-5-oxo[1,2,4]triazolo[4,3-a]quinazolin-4(5H)-yl]methyl}benzene-1-carbonyl)-L-proline, 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine, GLYCEROL, ...
著者	Stams, T, Fodor, M.
登録日	2017-11-15
公開日	2018-01-17
最終更新日	2023-10-04
実験手法	X-RAY DIFFRACTION (2.09 Å)
主引用文献	Dual Allosteric Inhibition of SHP2 Phosphatase. ACS Chem. Biol., 13, 2018

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