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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
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
4PS8
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BU of 4ps8 by Molmil
Structure of PI3K gamma in complex with N-[6-(5,6-dimethoxypyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide
Descriptor: N-[6-(5,6-dimethoxypyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Griffith, J.P.
Deposit date:2014-03-06
Release date:2014-05-14
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.99 Å)
Cite:Structural Basis for Isoform Selectivity in a Class of Benzothiazole Inhibitors of Phosphoinositide 3-Kinase gamma.
J.Med.Chem., 58, 2015
4PS7
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BU of 4ps7 by Molmil
Structure of PI3K gamma in complex with N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide
Descriptor: N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Griffith, J.P.
Deposit date:2014-03-06
Release date:2014-05-14
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Structural Basis for Isoform Selectivity in a Class of Benzothiazole Inhibitors of Phosphoinositide 3-Kinase gamma.
J.Med.Chem., 58, 2015
4PS3
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BU of 4ps3 by Molmil
Structure of PI3K gamma in complex with 1-[6-(5-methoxypyridin-3-yl)-1,3-benzothiazol-2-yl]-3-[2-(1-propyl-1H-imidazol-4-yl)ethyl]urea
Descriptor: 1-[6-(5-methoxypyridin-3-yl)-1,3-benzothiazol-2-yl]-3-[2-(1-propyl-1H-imidazol-4-yl)ethyl]urea, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Griffith, J.P.
Deposit date:2014-03-06
Release date:2014-05-14
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural Basis for Isoform Selectivity in a Class of Benzothiazole Inhibitors of Phosphoinositide 3-Kinase gamma.
J.Med.Chem., 58, 2015
4OVV
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BU of 4ovv by Molmil
Crystal Structure of PI3Kalpha in complex with diC4-PIP2
Descriptor: (2R)-3-{[(R)-HYDROXY{[(1R,2R,3S,4R,5R,6S)-2,3,6-TRIHYDROXY-4,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL]OXY}PROPANE-1 ,2-DIYL DIBUTANOATE, PHOSPHATE ION, Phosphatidylinositol 3-kinase regulatory subunit alpha, ...
Authors:Gabelli, S.B, Vogelstein, B, Miller, M, Amzel, L.M.
Deposit date:2014-01-14
Release date:2014-09-03
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Structural basis of nSH2 regulation and lipid binding in PI3K alpha.
Oncotarget, 5, 2014
4OVU
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BU of 4ovu by Molmil
Crystal Structure of p110alpha in complex with niSH2 of p85alpha
Descriptor: Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M.
Deposit date:2014-01-14
Release date:2014-09-03
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.96 Å)
Cite:Structural basis of nSH2 regulation and lipid binding in PI3K alpha.
Oncotarget, 5, 2014
4L2Y
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BU of 4l2y by Molmil
Crystal Structure of p110alpha complexed with niSH2 of p85alpha and compound 9d
Descriptor: 3-amino-5-[4-(morpholin-4-yl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenol, GLYCEROL, Phosphatidylinositol 3-kinase regulatory subunit alpha, ...
Authors:Zhang, J, Zhao, Y.L, Chen, Y.Y, Huang, M, Jiang, F.
Deposit date:2013-06-05
Release date:2014-01-01
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal Structures of PI3K alpha Complexed with PI103 and Its Derivatives: New Directions for Inhibitors Design.
ACS Med Chem Lett, 5, 2014
4L23
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BU of 4l23 by Molmil
Crystal Structure of p110alpha complexed with niSH2 of p85alpha and PI-103
Descriptor: 3-(4-MORPHOLIN-4-YLPYRIDO[3',2':4,5]FURO[3,2-D]PYRIMIDIN-2-YL)PHENOL, GLYCEROL, Phosphatidylinositol 3-kinase regulatory subunit alpha, ...
Authors:Zhang, J, Zhao, Y.L, Chen, Y.Y, Huang, M, Jiang, F.
Deposit date:2013-06-04
Release date:2014-01-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.501 Å)
Cite:Crystal Structures of PI3K alpha Complexed with PI103 and Its Derivatives: New Directions for Inhibitors Design.
ACS Med Chem Lett, 5, 2014
4L1B
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BU of 4l1b by Molmil
Crystal Structure of p110alpha complexed with niSH2 of p85alpha
Descriptor: Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, SULFATE ION
Authors:Zhang, J, Zhao, Y.L, Chen, Y.Y, Huang, M, Jiang, F.
Deposit date:2013-06-03
Release date:2014-01-01
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.586 Å)
Cite:Crystal Structures of PI3K alpha Complexed with PI103 and Its Derivatives: New Directions for Inhibitors Design.
ACS Med Chem Lett, 5, 2014
4KZC
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BU of 4kzc by Molmil
Structure of PI3K gamma with Imidazopyridine inhibitors
Descriptor: N-{6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl}acetamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
Authors:Knapp, M.S, Elling, E.A.
Deposit date:2013-05-29
Release date:2013-07-17
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (3.25 Å)
Cite:Structure guided optimization of a fragment hit to imidazopyridine inhibitors of PI3K.
Bioorg.Med.Chem.Lett., 23, 2013
4KZ0
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BU of 4kz0 by Molmil
Structure of PI3K gamma with Imidazopyridine inhibitors
Descriptor: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, methyl 2-(acetylamino)-1,3-benzothiazole-6-carboxylate
Authors:Knapp, M.S, Elling, R.A.
Deposit date:2013-05-29
Release date:2013-07-17
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.87 Å)
Cite:Structure guided optimization of a fragment hit to imidazopyridine inhibitors of PI3K.
Bioorg.Med.Chem.Lett., 23, 2013
4JPS
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BU of 4jps by Molmil
Co-crystal Structures of the Lipid Kinase PI3K alpha with Pan and Isoform Selective Inhibitors
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:Knapp, M.S, Elling, R.A.
Deposit date:2013-03-19
Release date:2014-04-02
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of NVP-BYL719 a potent and selective phosphatidylinositol-3 kinase alpha inhibitor selected for clinical evaluation.
Bioorg.Med.Chem.Lett., 23, 2013
4J6I
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BU of 4j6i by Molmil
Discovery of thiazolobenzoxepin PI3-kinase inhibitors that spare the PI3-kinase beta isoform
Descriptor: 2-methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol-8-yl}-1H-pyrazol-1-yl)propan-2-ol, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Murray, J.M, Rouge, L, Wu, P.
Deposit date:2013-02-11
Release date:2013-08-28
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Discovery of thiazolobenzoxepin PI3-kinase inhibitors that spare the PI3-kinase beta isoform.
Bioorg.Med.Chem.Lett., 23, 2013
4HVB
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BU of 4hvb by Molmil
Catalytic unit of PI3Kg in complex with PI3K/mTOR dual inhibitor PF-04979064
Descriptor: 1-{1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl}-3-methyl-8-(6-methylpyridin-3-yl)-1,3-dihydro-2H-imidazo[4,5-c][1,5]naphthyridin-2-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Knighton, D.R, Cheng, H.
Deposit date:2012-11-05
Release date:2013-11-20
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Discovery of the Highly Potent PI3K/mTOR Dual Inhibitor PF-04979064 through Structure-Based Drug Design.
ACS Med Chem Lett, 4, 2013
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
4GB9
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BU of 4gb9 by Molmil
Potent and Highly Selective Benzimidazole Inhibitors of PI3K-delta
Descriptor: 2-[1-({2-[2-(dimethylamino)-1H-benzimidazol-1-yl]-9-methyl-6-(morpholin-4-yl)-9H-purin-8-yl}methyl)piperidin-4-yl]propan-2-ol, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Murray, J.M.
Deposit date:2012-07-26
Release date:2012-08-22
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.438 Å)
Cite:Potent and highly selective benzimidazole inhibitors of PI3-kinase delta.
J.Med.Chem., 55, 2012
4G11
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BU of 4g11 by Molmil
X-ray structure of PI3K-gamma bound to a 4-(morpholin-4-yl)- (6-oxo-1,6-dihydropyrimidin-2-yl)amide inhibitor
Descriptor: 2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]-N-phenylacetamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Morales, R.
Deposit date:2012-07-10
Release date:2012-11-14
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Preparation and optimization of new 4-(morpholin-4-yl)-(6-oxo-1,6-dihydropyrimidin-2-yl)amide derivatives as PI3K beta inhibitors
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
4FLH
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BU of 4flh by Molmil
Crystal structure of human PI3K-gamma in complex with AMG511
Descriptor: 4-(2-[(5-fluoro-6-methoxypyridin-3-yl)amino]-5-{(1R)-1-[4-(methylsulfonyl)piperazin-1-yl]ethyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
Authors:Whittington, D.A, Tang, J, Yakowec, P.
Deposit date:2012-06-14
Release date:2012-08-29
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Selective Class I Phosphoinositide 3-Kinase Inhibitors: Optimization of a Series of Pyridyltriazines Leading to the Identification of a Clinical Candidate, AMG 511.
J.Med.Chem., 55, 2012
4FJZ
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BU of 4fjz by Molmil
Crystal structure of PI3K-gamma in complex with pyrrolo-pyridine inhibitor 63
Descriptor: 1'-[7-fluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-yl]-6'-(morpholin-4-yl)-1',2,2',3,5,6-hexahydrospiro[pyran-4,3'-pyrrolo[3,2-b]pyridine], Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
Authors:Whittington, D.A, Tang, J, Yakowec, P.
Deposit date:2012-06-12
Release date:2012-10-24
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (3 Å)
Cite:Discovery and in Vivo Evaluation of Dual PI3K-beta/delta inhibitors
J.Med.Chem., 55, 2012
4FJY
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BU of 4fjy by Molmil
Crystal structure of PI3K-gamma in complex with quinoline-indoline inhibitor 24f
Descriptor: 4-[3,3-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1H-indol-1-yl]-7-fluoro-3-methyl-2-(pyridin-3-yl)quinoline, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
Authors:Whittington, D.A, Tang, J, Yakowec, P.
Deposit date:2012-06-12
Release date:2012-10-24
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Discovery and in Vivo Evaluation of Dual PI3K-beta/delta inhibitors
J.Med.Chem., 55, 2012
4FHK
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BU of 4fhk by Molmil
Crystal Structure of PI3K-gamma in Complex with Imidazopyridazine 19e
Descriptor: 3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
Authors:Shaffer, P.L, Tang, J, Yakowec, P.
Deposit date:2012-06-06
Release date:2013-04-10
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Discovery and optimization of potent and selective imidazopyridine and imidazopyridazine mTOR inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
4FHJ
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BU of 4fhj by Molmil
Crystal Structure of PI3K-gamma in Complex with Imidazopyridine 2
Descriptor: 3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
Authors:Shaffer, P.L, Tang, J, Yakowec, P.
Deposit date:2012-06-06
Release date:2012-07-18
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery and optimization of potent and selective imidazopyridine and imidazopyridazine mTOR inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
4FAD
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BU of 4fad by Molmil
Design and Synthesis of a Novel Pyrrolidinyl Pyrido Pyrimidinone Derivative as a Potent Inhibitor of PI3Ka and mTOR
Descriptor: 2-amino-6-(5-fluoro-6-methoxypyridin-3-yl)-4-methyl-8-(pyrrolidin-1-yl)pyrido[2,3-d]pyrimidin-7(8H)-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Greasley, S.E, Knighton, D.R, LaFleur Rogers, C.M.
Deposit date:2012-05-22
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

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