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4TUU
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BU of 4tuu by Molmil
Isolated p110a subunit of PI3Ka provides a platform for structure-based drug design
Descriptor: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Chen, P, Deng, Y.-L, Bergqvist, S, Falk, M, Liu, W, Timofeevski, S.
Deposit date:2014-06-24
Release date:2014-08-06
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Engineering of an isolated p110 alpha subunit of PI3K alpha permits crystallization and provides a platform for structure-based drug design.
Protein Sci., 23, 2014
4TV3
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BU of 4tv3 by Molmil
Isolated p110a subunit of PI3Ka provides a platform for structure-based drug design
Descriptor: 2-amino-8-[trans-4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8H)-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Chen, P, Deng, Y.-L, Bergqvist, S, Falk, M, Liu, W, Timofeevski, S.
Deposit date:2014-06-25
Release date:2014-08-06
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Engineering of an isolated p110 alpha subunit of PI3K alpha permits crystallization and provides a platform for structure-based drug design.
Protein Sci., 23, 2014
8GUB
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BU of 8gub by Molmil
Cryo-EM structure of cancer-specific PI3Kalpha mutant H1047R 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 3-kinase regulatory subunit alpha, 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 (2.73 Å)
Cite:Cryo-EM structures of cancer-specific helical and kinase domain mutations of PI3K alpha.
Proc.Natl.Acad.Sci.USA, 119, 2022
8GUD
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BU of 8gud by Molmil
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
8GUA
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BU of 8gua by Molmil
Cryo-EM structure of cancer-specific PI3Kalpha mutant E542K 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:2022-12-07
Method:ELECTRON MICROSCOPY (2.77 Å)
Cite:Cryo-EM structures of cancer-specific helical and kinase domain mutations of PI3K alpha.
Proc.Natl.Acad.Sci.USA, 119, 2022
6HI1
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BU of 6hi1 by Molmil
PI3 Kinase Delta in complex with 3[6(morpholin4yl)pyridin2yl]phenol
Descriptor: 3-(6-morpholin-4-ylpyridin-2-yl)phenol, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Convery, M.A, Summers, D, Peace, S.
Deposit date:2018-08-29
Release date:2019-09-11
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:A theoretical and experimental investigation into the conformational bias of aryl cyclopropylpyrans, novel bioisosteres for N-aryl morpholines.
To be published
5L72
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BU of 5l72 by Molmil
PI3 kinase delta in complex with N-[6-(5-methanesulfonamido-6-methoxypyridin-3-yl)-1,3-dihydro-2-benzofuran-4-yl]-2-(morpholin-4-yl)acetamide
Descriptor: N-[6-(5-methanesulfonamido-6-methoxypyridin-3-yl)-1,3-dihydro-2-benzofuran-4-yl]-2-(morpholin-4-yl)acetamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Rowland, P.
Deposit date:2016-06-01
Release date:2016-07-27
Last modified:2021-09-29
Method:X-RAY DIFFRACTION (3.06 Å)
Cite:Evolution of a Novel, Orally Bioavailable Series of PI3K delta Inhibitors from an Inhaled Lead for the Treatment of Respiratory Disease.
J.Med.Chem., 59, 2016
6HI9
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BU of 6hi9 by Molmil
PI3 Kinase Delta in complex with 3[6(oxan4yl)pyridin2yl]phenol
Descriptor: 3-[6-(oxan-4-yl)pyridin-2-yl]phenol, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Convery, M.A, Summers, D, Peace, S.
Deposit date:2018-08-29
Release date:2019-09-11
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:A theoretical and experimental investigation into the conformational bias of aryl cyclopropylpyrans, novel bioisosteres for N-aryl morpholines.
To be published
4WAF
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BU of 4waf by Molmil
Crystal Structure of a novel tetrahydropyrazolo[1,5-a]pyrazine in an engineered PI3K alpha
Descriptor: N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Knapp, M.S, Elling, R.A.
Deposit date:2014-08-29
Release date:2014-12-31
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Structure-Based Drug Design of Novel Potent and Selective Tetrahydropyrazolo[1,5-a]pyrazines as ATR Inhibitors.
Acs Med.Chem.Lett., 6, 2015
6HI2
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BU of 6hi2 by Molmil
PI3 Kinase Delta in complex with 3{6[(1S,6R)3oxabicyclo[4.1.0]heptan6yl]pyridin2yl}phenol
Descriptor: 3-[6-[(1~{S},6~{R})-3-oxabicyclo[4.1.0]heptan-6-yl]pyridin-2-yl]phenol, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Convery, M.A, Summers, D, Peace, S.
Deposit date:2018-08-29
Release date:2019-09-11
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:A theoretical and experimental investigation into the conformational bias of aryl cyclopropylpyrans, novel bioisosteres for N-aryl morpholines.
to be published
6C1S
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BU of 6c1s by Molmil
Phosphoinositide 3-Kinase gamma bound to an pyrrolopyridinone Inhibitor
Descriptor: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, {4-[2-(5,6-dimethoxypyridin-3-yl)-5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-1H-pyrazol-1-yl}acetonitrile
Authors:Jacobs, M.D, Griffin, J.P.
Deposit date:2018-01-05
Release date:2018-06-27
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Design and Synthesis of a Novel Series of Orally Bioavailable, CNS-Penetrant, Isoform Selective Phosphoinositide 3-Kinase gamma (PI3K gamma ) Inhibitors with Potential for the Treatment of Multiple Sclerosis (MS).
J. Med. Chem., 61, 2018
6DGT
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BU of 6dgt by Molmil
Selective PI3K beta inhibitor bound to PI3K delta
Descriptor: 4-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-4-(4H-1,2,4-triazol-3-yl)-1H-benzimidazol-6-yl]-3-fluoropyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Somoza, J, Villasenor, A, McGrath, M.
Deposit date:2018-05-18
Release date:2018-08-01
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.601 Å)
Cite:Atropisomerism by Design: Discovery of a Selective and Stable Phosphoinositide 3-Kinase (PI3K) beta Inhibitor.
J. Med. Chem., 61, 2018
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
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
7BI4
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BU of 7bi4 by Molmil
PI3KC2a core apo
Descriptor: 1,2-ETHANEDIOL, Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha,Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha, SULFATE ION
Authors:Lo, W.T, Roske, Y, Daumke, O, Haucke, V.
Deposit date:2021-01-12
Release date:2022-03-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:Structural basis of phosphatidylinositol 3-kinase C2 alpha function.
Nat.Struct.Mol.Biol., 29, 2022
7BI2
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BU of 7bi2 by Molmil
PI3KC2aDeltaN and DeltaC-C2
Descriptor: 1,2-ETHANEDIOL, 9-(6-aminopyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2(1H)-one, IODIDE ION, ...
Authors:Lo, W.T, Roske, Y, Daumke, O, Haucke, V.
Deposit date:2021-01-12
Release date:2022-03-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (3.25 Å)
Cite:Structural basis of phosphatidylinositol 3-kinase C2 alpha function.
Nat.Struct.Mol.Biol., 29, 2022
7BI6
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BU of 7bi6 by Molmil
PI3KC2a core in complex with ATP
Descriptor: 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ...
Authors:Lo, W.T, Roske, Y, Daumke, O, Haucke, V.
Deposit date:2021-01-12
Release date:2022-03-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Structural basis of phosphatidylinositol 3-kinase C2 alpha function.
Nat.Struct.Mol.Biol., 29, 2022
7BI9
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BU of 7bi9 by Molmil
PI3KC2a core in complex with PIK90
Descriptor: 1,2-ETHANEDIOL, N-(2,3-DIHYDRO-7,8-DIMETHOXYIMIDAZO[1,2-C] QUINAZOLIN-5-YL)NICOTINAMIDE, Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha,Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha
Authors:Lo, W.T, Roske, Y, Daumke, O, Haucke, V.
Deposit date:2021-01-12
Release date:2022-03-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structural basis of phosphatidylinositol 3-kinase C2 alpha function.
Nat.Struct.Mol.Biol., 29, 2022
3L08
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BU of 3l08 by Molmil
Structure of Pi3K gamma with a potent inhibitor: GSK2126458
Descriptor: 2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-yl]benzenesulfonamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
Authors:Elkins, P.A, Marrero, E.M.
Deposit date:2009-12-09
Release date:2010-06-23
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of GSK2126458, a Highly Potent Inhibitor of PI3K and the Mammalian Target of Rapamycin.
ACS Med Chem Lett, 1, 2010
3L16
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BU of 3l16 by Molmil
Discovery of (thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer
Descriptor: 5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyridin-2-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Murray, J.M, Wiesmann, C.
Deposit date:2009-12-10
Release date:2010-02-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Discovery of (Thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer.
J.Med.Chem., 53, 2010
3L17
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BU of 3l17 by Molmil
Discovery of (thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer
Descriptor: 4-methyl-5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Murray, J.M, Wiesmann, C.
Deposit date:2009-12-10
Release date:2010-02-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (3 Å)
Cite:Discovery of (Thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer.
J.Med.Chem., 53, 2010
3L13
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BU of 3l13 by Molmil
Crystal Structures of Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors
Descriptor: Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, [3-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methanol
Authors:Murray, J.M, Wiesmann, C.
Deposit date:2009-12-10
Release date:2010-02-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (3 Å)
Cite:Discovery of (Thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer.
J.Med.Chem., 53, 2010
4URK
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BU of 4urk by Molmil
PI3Kg in complex with AZD6482
Descriptor: 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
Authors:Giordanetto, F, Barlaam, B, Berglund, S, Edman, K, Karlsson, O, Lindberg, J, Nylander, S, Inghardt, T.
Deposit date:2014-06-30
Release date:2014-10-22
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.9 Å)
Cite: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
4YKN
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BU of 4ykn by Molmil
Pi3K alpha lipid kinase with Active Site Inhibitor
Descriptor: 3-(6-methoxypyridin-3-yl)-5-[({4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}amino)methyl]benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha,Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform fusion protein
Authors:Elkins, P.A.
Deposit date:2015-03-04
Release date:2015-06-17
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Discovery of a Potent Class of PI3K alpha Inhibitors with Unique Binding Mode via Encoded Library Technology (ELT).
Acs Med.Chem.Lett., 6, 2015
4WWP
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BU of 4wwp by Molmil
Crystal structure of human PI3K-gamma in complex with pyridinylquinoline inhibitor N-{(1S)-1-[8-chloro-2-(2-methylpyridin-3-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine
Descriptor: GLYCEROL, N-{(1S)-1-[8-chloro-2-(2-methylpyridin-3-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, ...
Authors:Whittington, D.A, Tang, J, Yakowec, P.
Deposit date:2014-11-11
Release date:2014-12-17
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery and in Vivo Evaluation of (S)-N-(1-(7-Fluoro-2-(pyridin-2-yl)quinolin-3-yl)ethyl)-9H-purin-6-amine (AMG319) and Related PI3K delta Inhibitors for Inflammation and Autoimmune Disease.
J.Med.Chem., 58, 2015

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數據於2024-06-12公開中

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