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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
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
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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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
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
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
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
8Q6F
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BU of 8q6f by Molmil
HUMAN PI4KIIIB IN COMPLEX WITH COVALENTLY BOUND INHIBITOR (COMPOUND 4)
Descriptor: 1,2-ETHANEDIOL, 3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-2,5-dimethyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine, GLYCEROL, ...
Authors:Somers, D.O.
Deposit date:2023-08-11
Release date:2023-12-13
Method:X-RAY DIFFRACTION (1.506 Å)
Cite:Covalent targeting of non-cysteine residues in PI4KIII beta.
Rsc Chem Biol, 4, 2023
8Q6G
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BU of 8q6g by Molmil
HUMAN PI4KIIIB IN COMPLEX WITH COVALENTLY BOUND INHIBITOR (COMPOUND 8)
Descriptor: 1,2-ETHANEDIOL, 3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine, MAGNESIUM ION, ...
Authors:Somers, D.O.
Deposit date:2023-08-11
Release date:2023-12-13
Method:X-RAY DIFFRACTION (1.541 Å)
Cite:Covalent targeting of non-cysteine residues in PI4KIII beta.
Rsc Chem Biol, 4, 2023
8Q6H
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BU of 8q6h by Molmil
HUMAN PI4KIIIB IN COMPLEX WITH COVALENTLY BOUND INHIBITOR (COMPOUND 11)
Descriptor: 1,2-ETHANEDIOL, 3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine, MAGNESIUM ION, ...
Authors:Somers, D.O.
Deposit date:2023-08-11
Release date:2023-12-13
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Covalent targeting of non-cysteine residues in PI4KIII beta.
Rsc Chem Biol, 4, 2023
8TGD
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BU of 8tgd by Molmil
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
8OXO
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BU of 8oxo by Molmil
ATM(Q2971A) dimeric C-terminal region activated by oxidative stress in complex with Mg AMP-PNP and p53 peptide
Descriptor: Cellular tumor antigen p53, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
Authors:Howes, A.C, Perisic, O, Williams, R.L.
Deposit date:2023-05-02
Release date:2023-09-27
Last modified:2023-10-11
Method:ELECTRON MICROSCOPY (3 Å)
Cite:Structural insights into the activation of ataxia-telangiectasia mutated by oxidative stress.
Sci Adv, 9, 2023
8OXP
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BU of 8oxp by Molmil
ATM(Q2971A) in complex with Mg AMP-PNP
Descriptor: MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Serine-protein kinase ATM, ...
Authors:Howes, A.C, Perisic, O, Williams, R.L.
Deposit date:2023-05-02
Release date:2023-09-27
Last modified:2023-10-11
Method:ELECTRON MICROSCOPY (2.6 Å)
Cite:Structural insights into the activation of ataxia-telangiectasia mutated by oxidative stress.
Sci Adv, 9, 2023
8OXQ
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BU of 8oxq by Molmil
ATM(Q2971A) dimeric C-terminal region in complex with Mg AMP-PNP
Descriptor: MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Serine-protein kinase ATM, ...
Authors:Howes, A.C, Perisic, O, Williams, R.L.
Deposit date:2023-05-02
Release date:2023-09-27
Last modified:2023-10-11
Method:ELECTRON MICROSCOPY (2.5 Å)
Cite:Structural insights into the activation of ataxia-telangiectasia mutated by oxidative stress.
Sci Adv, 9, 2023
8OXM
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BU of 8oxm by Molmil
ATM(Q2971A) activated by oxidative stress in complex with Mg AMP-PNP and p53 peptide
Descriptor: Cellular tumor antigen p53, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
Authors:Howes, A.C, Perisic, O, Williams, R.L.
Deposit date:2023-05-02
Release date:2023-09-27
Last modified:2023-10-11
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Structural insights into the activation of ataxia-telangiectasia mutated by oxidative stress.
Sci Adv, 9, 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
8OW2
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BU of 8ow2 by Molmil
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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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
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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BU of 8ilr by Molmil
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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BU of 8ilv by Molmil
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
8BOT
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BU of 8bot by Molmil
Cryo-EM structure of NHEJ supercomplex(trimer)
Descriptor: DNA (24-MER), DNA (27-MER), DNA (28-MER), ...
Authors:Hardwick, S.W, Chaplin, A.K.
Deposit date:2022-11-15
Release date:2023-06-28
Last modified:2023-08-16
Method:ELECTRON MICROSCOPY (7.76 Å)
Cite:Cryo-EM structure of a DNA-PK trimer: higher order oligomerisation in NHEJ.
Structure, 31, 2023

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PDB entries from 2024-03-27

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