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8TU6
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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
8TSC
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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
8TS8
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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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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
8TS9
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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
8TSA
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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
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
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
8TGD
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STX-478, a Mutant-Selective, Allosteric Inhibitor bound to H1047R PI3Kalpha
Descriptor: 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, ...
Authors:Hilbert, B, Brooijmans, N, Buckbinder, L, St.Jean Jr, D.J.
Deposit date:2023-07-12
Release date:2023-09-06
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.928 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
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
8SRQ
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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
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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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
8OW2
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Crystal structure of the p110alpha catalytic subunit from homo sapiens in complex with activator 1938
Descriptor: 1-[7-[[2-[[4-(4-ethylpiperazin-1-yl)phenyl]amino]pyridin-4-yl]amino]-2,3-dihydroindol-1-yl]ethanone, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Gong, G.Q, Bellini, D, Vanhaesebroeck, B, Williams, R.L.
Deposit date:2023-04-26
Release date:2023-05-24
Last modified:2023-06-07
Method:X-RAY DIFFRACTION (2.57 Å)
Cite:A small-molecule PI3K alpha activator for cardioprotection and neuroregeneration.
Nature, 618, 2023
8SBJ
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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
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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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
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Identification of Brain-Penetrant ATP-Competitive mTOR Inhibitors for CNS Syndromes.
J.Med.Chem., 66, 2023
8ILR
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Cryo-EM structure of PI3Kalpha in complex with compound 16
Descriptor: N-[(2S)-1-(ethylamino)-1-oxidanylidene-3-[4-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Zhou, Q, Liu, X, Neri, D, Li, W, Favalli, N, Bassi, G, Yang, S, Yang, D, Vogt, P.K, Wang, M.-W.
Deposit date:2023-03-04
Release date:2023-08-30
Method:ELECTRON MICROSCOPY (3.05 Å)
Cite:Structural insights into the interaction of three Y-shaped ligands with PI3K alpha.
Proc.Natl.Acad.Sci.USA, 120, 2023
8ILV
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Cryo-EM structure of PI3Kalpha in complex with compound 18
Descriptor: N-[(2R)-1-(ethylamino)-1-oxidanylidene-3-[3-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Zhou, Q, Liu, X, Neri, D, Li, W, Favalli, N, Bassi, G, Yang, S, Yang, D, Vogt, P.K, Wang, M.-W.
Deposit date:2023-03-04
Release date:2023-09-06
Method:ELECTRON MICROSCOPY (3.19 Å)
Cite:Structural insights into the interaction of three Y-shaped ligands with PI3K alpha.
Proc.Natl.Acad.Sci.USA, 120, 2023
8ILS
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BU of 8ils by Molmil
Cryo-EM structure of PI3Kalpha in complex with compound 17
Descriptor: N-[(2R)-1-(ethylamino)-1-oxidanylidene-3-[4-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Zhou, Q, Liu, X, Neri, D, Li, W, Favalli, N, Bassi, G, Yang, S, Yang, D, Vogt, P.K, Wang, M.-W.
Deposit date:2023-03-04
Release date:2023-09-13
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Structural insights into the interaction of three Y-shaped ligands with PI3K alpha.
Proc.Natl.Acad.Sci.USA, 120, 2023
8BFU
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Crystal structure of the apo p110alpha catalytic subunit from homo sapiens
Descriptor: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Gong, G.Q, Bellini, D, Vanhaesebroeck, B, Williams, R.L.
Deposit date:2022-10-26
Release date:2023-02-15
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:A small-molecule PI3K alpha activator for cardioprotection and neuroregeneration.
Nature, 618, 2023
8EXL
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Crystal structure of PI3K-alpha in complex with taselisib
Descriptor: 2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E.
Deposit date:2022-10-25
Release date:2022-11-30
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (1.989 Å)
Cite:Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
8EXO
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Crystal structure of PI3K-alpha in complex with compound 19
Descriptor: 1-{(4S,11aM)-2-[(4R)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-prolinamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E.
Deposit date:2022-10-25
Release date:2022-11-30
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
8EXU
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Crystal structure of PI3K-alpha in complex with compound 30
Descriptor: (2S)-2-cyclopropyl-2-({(4S,11aM)-2-[(4S)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}amino)acetamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E.
Deposit date:2022-10-25
Release date:2022-11-30
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (2.68 Å)
Cite:Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
8EXV
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Crystal structure of PI3K-alpha in complex with compound 32
Descriptor: 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 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E.
Deposit date:2022-10-25
Release date:2022-11-30
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
8BCY
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HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 13
Descriptor: 9-[2-(3,4-dichlorophenyl)ethyl]-2-(3-hydroxyphenyl)-8-oxidanylidene-7~{H}-purine-6-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Pala, D, Mazzucato, R, Capelli, A.M, Rancati, F, Biagetti, M.
Deposit date:2022-10-17
Release date:2023-05-10
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Application of an "inhalation by design" approach to the identification and in-vitro evaluation of novel purine based PI3K delta inhibitors.
Eur.J.Med.Chem., 254, 2023
8GUD
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Cryo-EM structure of cancer-specific PI3Kalpha mutant E545K in complex with BYL-719
Descriptor: (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Liu, X, Zhou, Q, Hart, J.R, Xu, Y, Yang, S, Yang, D, Vogt, P.K, Wang, M.-W.
Deposit date:2022-09-11
Release date:2022-11-23
Method:ELECTRON MICROSCOPY (2.62 Å)
Cite:Cryo-EM structures of cancer-specific helical and kinase domain mutations of PI3K alpha.
Proc.Natl.Acad.Sci.USA, 119, 2022

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PDB entries from 2024-03-27

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