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4F1S
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BU of 4f1s by Molmil
Crystal structure of human PI3K-gamma in complex with a pyridyl-triazine-sulfonamide inhibitor
Descriptor: N-(5-{[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]amino}-2-chloropyridin-3-yl)methanesulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
Authors:Whittington, D.A, Tang, J, Yakowec, P.
Deposit date:2012-05-07
Release date:2012-08-08
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (3 Å)
Cite:Synthesis and structure-activity relationships of dual PI3K/mTOR inhibitors based on a 4-amino-6-methyl-1,3,5-triazine sulfonamide scaffold.
Bioorg.Med.Chem.Lett., 22, 2012
4FA6
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BU of 4fa6 by Molmil
Design and Synthesis of a Novel Pyrrolidinyl Pyrido Pyrimidinone Derivative as a Potent Inhibitor of PI3Ka and mTOR
Descriptor: 2-amino-8-cyclopentyl-4-methyl-6-(1H-pyrazol-4-yl)pyrido[2,3-d]pyrimidin-7(8H)-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Pannifer, A, Greasley, S.E.
Deposit date:2012-05-21
Release date:2013-04-03
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Design and synthesis of a novel pyrrolidinyl pyrido pyrimidinone derivative as a potent inhibitor of PI3Kalpha and mTOR
Bioorg.Med.Chem.Lett., 22, 2012
4EZK
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BU of 4ezk by Molmil
Potent and Selective Inhibitors of PI3K-delta: Obtaining Isoform Selectivity from the Affinity Pocket and Tryptophan Shelf
Descriptor: 2-(1-{[2-(2H-indazol-4-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Murray, J.M.
Deposit date:2012-05-02
Release date:2013-04-17
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.803 Å)
Cite:Potent and selective inhibitors of PI3K-delta: obtaining isoform selectivity from the affinity pocket and tryptophan shelf
Bioorg.Med.Chem.Lett., 22, 2012
4EZL
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BU of 4ezl by Molmil
Potent and Selective Inhibitors of PI3K-delta: Obtaining Isoform Selectivity from the Affinity Pocket and Tryptophan Shelf
Descriptor: 2-(1-{[2-(2-aminopyrimidin-5-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Murray, J.M.
Deposit date:2012-05-02
Release date:2013-04-17
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.94 Å)
Cite:Potent and selective inhibitors of PI3K-delta: obtaining isoform selectivity from the affinity pocket and tryptophan shelf
Bioorg.Med.Chem.Lett., 22, 2012
4FUL
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BU of 4ful by Molmil
PI3 Kinase Gamma bound to a pyrmidine inhibitor
Descriptor: 4-({4-[3-(piperidin-1-ylcarbonyl)phenyl]pyrimidin-2-yl}amino)benzenesulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Gopalsamy, A, Bennett, E.M, Shi, M, Zhang, W.G, Bard, J, Yu, K.
Deposit date:2012-06-28
Release date:2012-10-17
Last modified:2012-10-31
Method:X-RAY DIFFRACTION (2.47 Å)
Cite:Identification of pyrimidine derivatives as hSMG-1 inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
4HLE
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BU of 4hle by Molmil
Compound 21 (1-alkyl-substituted 1,2,4-triazoles)
Descriptor: 2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Murray, J.M, Rouge, L, Wu, P.
Deposit date:2012-10-16
Release date:2013-01-09
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.78 Å)
Cite:Cis-Amide isosteric replacement in thienobenzoxepin inhibitors of PI3-kinase.
Bioorg.Med.Chem.Lett., 23, 2013
8SRQ
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BU of 8srq by Molmil
Structure of human ULK1C:PI3KC3-C1 supercomplex
Descriptor: Autophagy-related protein 13, Beclin 1-associated autophagy-related key regulator, Beclin-1-C 35 kDa, ...
Authors:Chen, M, Hurley, J.H.
Deposit date:2023-05-05
Release date:2023-06-21
Last modified:2024-06-19
Method:ELECTRON MICROSCOPY (6.2 Å)
Cite:Structure and activation of the human autophagy-initiating ULK1C:PI3KC3-C1 supercomplex
bioRxiv, 2023
8SOR
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BU of 8sor by Molmil
Structure of human PI3KC3-C1 complex
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Beclin 1-associated autophagy-related key regulator, Beclin-1, ...
Authors:Chen, M, Hurley, J.H.
Deposit date:2023-04-29
Release date:2023-06-21
Last modified:2023-06-28
Method:ELECTRON MICROSCOPY (3.96 Å)
Cite:Structure and activation of the human autophagy-initiating ULK1C:PI3KC3-C1 supercomplex
bioRxiv, 2023
8SBJ
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BU of 8sbj by Molmil
Co-structure Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform complexed with brain penetrant inhibitors
Descriptor: (2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-3-yl)-3H-imidazo[4,5-b]pyridine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Knapp, M.S, Elling, R.A, Tang, J.
Deposit date:2023-04-03
Release date:2023-07-19
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Identification of Brain-Penetrant ATP-Competitive mTOR Inhibitors for CNS Syndromes.
J.Med.Chem., 66, 2023
8SBC
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BU of 8sbc by Molmil
Co-structure of Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform and brain penetrant inhibitors
Descriptor: (2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(pyridin-2-yl)-1H-imidazo[4,5-b]pyridine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ...
Authors:Knapp, M.S, Elling, R.A, Tang, J.
Deposit date:2023-04-03
Release date:2023-07-19
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Identification of Brain-Penetrant ATP-Competitive mTOR Inhibitors for CNS Syndromes.
J.Med.Chem., 66, 2023
8SO9
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BU of 8so9 by Molmil
Phosphoinositide phosphate 3 kinase gamma
Descriptor: Phosphoinositide 3-kinase regulatory subunit 5, phosphatidylinositol-4,5-bisphosphate 3-kinase
Authors:Chen, C.-L, Tesmer, J.J.G.
Deposit date:2023-04-28
Release date:2024-04-03
Last modified:2024-04-17
Method:ELECTRON MICROSCOPY (3.03 Å)
Cite:Molecular basis for G beta gamma-mediated activation of phosphoinositide 3-kinase gamma.
Nat.Struct.Mol.Biol., 2024
8SOA
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BU of 8soa by Molmil
Phosphoinositide phosphate 3 kinase gamma bound with ATP
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, Phosphoinositide 3-kinase regulatory subunit 5, phosphatidylinositol-4,5-bisphosphate 3-kinase
Authors:Chen, C.-L, Tesmer, J.J.G.
Deposit date:2023-04-28
Release date:2024-04-03
Last modified:2024-04-17
Method:ELECTRON MICROSCOPY (3.32 Å)
Cite:Molecular basis for G beta gamma-mediated activation of phosphoinositide 3-kinase gamma.
Nat.Struct.Mol.Biol., 2024
8SOE
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BU of 8soe by Molmil
Phosphoinositide phosphate 3 kinase gamma bound with ADP and two Gbetagamma subunits in State 2
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ...
Authors:Chen, C.-L, Tesmer, J.J.G.
Deposit date:2023-04-28
Release date:2024-04-03
Last modified:2024-04-17
Method:ELECTRON MICROSCOPY (3.6 Å)
Cite:Molecular basis for G beta gamma-mediated activation of phosphoinositide 3-kinase gamma.
Nat.Struct.Mol.Biol., 2024
8SOD
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BU of 8sod by Molmil
Phosphoinositide phosphate 3 kinase gamma bound with ADP and two Gbetagamma subunits in State 1
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ...
Authors:Chen, C.-L, Tesmer, J.J.G.
Deposit date:2023-04-28
Release date:2024-04-03
Last modified:2024-04-17
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:Molecular basis for G beta gamma-mediated activation of phosphoinositide 3-kinase gamma.
Nat.Struct.Mol.Biol., 2024
8SOC
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BU of 8soc by Molmil
Phosphoinositide phosphate 3 kinase gamma bound with ADP and Gbetagamma
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ...
Authors:Chen, C.-L, Tesmer, J.J.G.
Deposit date:2023-04-28
Release date:2024-04-03
Last modified:2024-04-17
Method:ELECTRON MICROSCOPY (3.5 Å)
Cite:Molecular basis for G beta gamma-mediated activation of phosphoinositide 3-kinase gamma.
Nat.Struct.Mol.Biol., 2024
8SOB
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BU of 8sob by Molmil
Phosphoinositide phosphate 3 kinase gamma bound with ADP
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Phosphoinositide 3-kinase regulatory subunit 5, phosphatidylinositol-4,5-bisphosphate 3-kinase
Authors:Chen, C.-L, Tesmer, J.J.G.
Deposit date:2023-04-28
Release date:2024-04-03
Last modified:2024-04-17
Method:ELECTRON MICROSCOPY (3.9 Å)
Cite:Molecular basis for G beta gamma-mediated activation of phosphoinositide 3-kinase gamma.
Nat.Struct.Mol.Biol., 2024
8TDU
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BU of 8tdu by Molmil
STX-478, a Mutant-Selective, Allosteric Inhibitor bound to PI3Kalpha
Descriptor: 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, ...
Authors:Hilbert, B.J, Brooijmans, N, Buckbinder, L, St.Jean Jr, D.J.
Deposit date:2023-07-05
Release date:2023-09-06
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (3.11 Å)
Cite: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
8TU6
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BU of 8tu6 by Molmil
CryoEM structure of PI3Kalpha
Descriptor: Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Valverde, R, Shi, H, Holliday, M.
Deposit date:2023-08-15
Release date:2023-11-15
Last modified:2024-02-21
Method:ELECTRON MICROSCOPY (3.12 Å)
Cite: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
8TSB
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BU of 8tsb by Molmil
Human PI3K p85alpha/p110alpha bound to compound 2
Descriptor: 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
Authors:Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J.
Deposit date:2023-08-11
Release date:2023-11-22
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (3.53 Å)
Cite: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
8TSA
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BU of 8tsa by Molmil
Human PI3K p85alpha/p110alpha H1047R bound to compound 2
Descriptor: 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
Authors:Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J, Valverde, R.
Deposit date:2023-08-11
Release date:2023-11-22
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.51 Å)
Cite: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
8TS8
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BU of 8ts8 by Molmil
p85alpha/p110alpha heterodimer H1047R mutant
Descriptor: Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J.
Deposit date:2023-08-11
Release date:2023-11-22
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.72 Å)
Cite: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
8TSD
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BU of 8tsd by Molmil
Human PI3K p85alpha/p110alpha bound to RLY-2608
Descriptor: 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
Authors:Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J.
Deposit date:2023-08-11
Release date:2023-11-22
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.7 Å)
Cite: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
8TS7
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BU of 8ts7 by Molmil
Human PI3K p85alpha/p110alpha
Descriptor: Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J.
Deposit date:2023-08-11
Release date:2023-11-22
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.71 Å)
Cite: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
8TS9
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BU of 8ts9 by Molmil
Human PI3K p85alpha/p110alpha H1047R bound to compound 1
Descriptor: 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
Authors:Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J.
Deposit date:2023-08-11
Release date:2023-11-22
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.83 Å)
Cite: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
8TSC
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BU of 8tsc by Molmil
Human PI3K p85alpha/p110alpha H1047R bound to compound 3
Descriptor: (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
Authors:Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J.
Deposit date:2023-08-11
Release date:2023-11-22
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (3.62 Å)
Cite: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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數據於2024-06-26公開中

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