6XRN
| Crystal structure of human PI3K-gamma in complex with Compound 17 | Descriptor: | 2-amino-5-{2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-N-(trans-3-hydroxycyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Walker, N.P, Jeffrey, J.L. | Deposit date: | 2020-07-13 | Release date: | 2021-11-03 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.96 Å) | Cite: | Design, Synthesis, and Structure-Activity Relationship Optimization of Pyrazolopyrimidine Amide Inhibitors of Phosphoinositide 3-Kinase gamma (PI3K gamma ). J.Med.Chem., 65, 2022
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8DP0
| Structure of p110 gamma bound to the Ras inhibitory nanobody NB7 | Descriptor: | Nanobody NB7, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Burke, J.E, Nam, S.E, Rathinaswamy, M.K, Yip, C.K. | Deposit date: | 2022-07-14 | Release date: | 2023-07-19 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (2.96 Å) | Cite: | Allosteric activation or inhibition of PI3K gamma mediated through conformational changes in the p110 gamma helical domain. Elife, 12, 2023
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4OVU
| 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
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5XGJ
| Crystal structure of PI3K complex with an inhibitor | Descriptor: | 3-(4-morpholin-4-ylfuro[3,2-d]pyrimidin-2-yl)-5-[(phenylmethyl)amino]phenol, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... | Authors: | Song, K, Yang, X, Zhao, Y, Jian, Z. | Deposit date: | 2017-04-13 | Release date: | 2018-04-25 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.97 Å) | Cite: | Crystal structure of PI3K complex with an inhibitor To Be Published
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5XGH
| Crystal structure of PI3K complex with an inhibitor | Descriptor: | 3-[(4-fluorophenyl)methylamino]-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol, GLYCEROL, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | Authors: | Song, K, Yang, X, Zhao, Y, Jian, Z. | Deposit date: | 2017-04-13 | Release date: | 2018-04-25 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.97 Å) | Cite: | New Insights into PI3K Inhibitor Design using X-ray Structures of PI3K alpha Complexed with a Potent Lead Compound. Sci Rep, 7, 2017
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6Z3R
| Structure of SMG1-8-9 kinase complex bound to UPF1-LSQ | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, INOSITOL HEXAKISPHOSPHATE, MAGNESIUM ION, ... | Authors: | Langer, L.M, Gat, Y, Conti, E. | Deposit date: | 2020-05-21 | Release date: | 2020-06-24 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (2.97 Å) | Cite: | Structure of substrate-bound SMG1-8-9 kinase complex reveals molecular basis for phosphorylation specificity. Elife, 9, 2020
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4UWF
| Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors | Descriptor: | (8S)-9-[3,5-bis(fluoranyl)phenyl]-2-morpholin-4-yl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3 | Authors: | Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B. | Deposit date: | 2014-08-12 | Release date: | 2014-11-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.99 Å) | Cite: | Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxobutyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors. J.Med.Chem., 58, 2015
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7OTW
| DNA-PKcs in complex with AZD7648 | Descriptor: | 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(oxan-4-yl)purin-8-one, DNA-dependent protein kinase catalytic subunit,DNA-PKcs | Authors: | Liang, S, Thomas, S.E, Blundell, T.L. | Deposit date: | 2021-06-10 | Release date: | 2022-01-12 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (2.99 Å) | Cite: | Structural insights into inhibitor regulation of the DNA repair protein DNA-PKcs. Nature, 601, 2022
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6XRL
| Crystal structure of human PI3K-gamma in complex with inhibitor IPI-549 | Descriptor: | 2-amino-N-[(1S)-1-{8-[(1-methyl-1H-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl}ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | Authors: | Walker, N.P, Jeffrey, J.L. | Deposit date: | 2020-07-13 | Release date: | 2020-09-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.99 Å) | Cite: | Discovery of Potent and Selective PI3K gamma Inhibitors. J.Med.Chem., 63, 2020
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4PS8
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8W9B
| CryoEM structure of human PI3K-alpha (P85/P110-H1047R) with QR-8557 binding at an allosteric site | Descriptor: | 1-[(1S)-1-(5-fluoranyl-3-methyl-1-benzofuran-2-yl)-2-methyl-propyl]-3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)urea, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Huang, X, Ren, X, Zhong, W. | Deposit date: | 2023-09-05 | Release date: | 2024-04-17 | Last modified: | 2024-07-24 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Cryo-EM structures reveal two allosteric inhibition modes of PI3K alpha H1047R involving a re-shaping of the activation loop. Structure, 32, 2024
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3L17
| 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
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5DXH
| p110alpha/p85alpha with compound 5 | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, methyl {2-[4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl}carbamate | Authors: | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | Deposit date: | 2015-09-23 | Release date: | 2016-01-27 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326). J.Med.Chem., 59, 2016
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1HE8
| Ras G12V - PI 3-kinase gamma complex | Descriptor: | MAGNESIUM ION, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT, GAMMA ISOFORM, ... | Authors: | Pacold, M.E, Suire, S, Perisic, O, Lara-Gonzalez, S, Davis, C.T, Hawkins, P.T, Walker, E.H, Stephens, L, Eccleston, J.F, Williams, R.L. | Deposit date: | 2000-11-20 | Release date: | 2001-01-08 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal Structure and Functional Analysis of Ras Binding to its Effector Phosphoinositide 3-Kinase Gamma Cell(Cambridge,Mass.), 103, 2000
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4FJZ
| 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
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6ZWO
| cryo-EM structure of human mTOR complex 2, focused on one half | Descriptor: | ACETYL GROUP, INOSITOL HEXAKISPHOSPHATE, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, ... | Authors: | Scaiola, A, Mangia, F, Imseng, S, Boehringer, D, Ban, N, Maier, T. | Deposit date: | 2020-07-28 | Release date: | 2020-11-18 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | The 3.2- angstrom resolution structure of human mTORC2. Sci Adv, 6, 2020
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8OXO
| 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
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7NI4
| Human ATM kinase domain with bound M4076 inhibitor | Descriptor: | 8-(1,3-dimethylpyrazol-4-yl)-1-(3-fluoranyl-5-methoxy-pyridin-4-yl)-7-methoxy-3-methyl-imidazo[4,5-c]quinolin-2-one, Serine-protein kinase ATM, ZINC ION | Authors: | Stakyte, K, Rotheneder, M. | Deposit date: | 2021-02-11 | Release date: | 2021-09-01 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Molecular basis of human ATM kinase inhibition. Nat.Struct.Mol.Biol., 28, 2021
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6GVG
| Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-1-isopropyl-4-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylamine | Descriptor: | 5-(6-azanyl-4-methyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Ouvry, G, Aurelly, M, Bonnary, L, Borde, E, Bouix-Peter, C, Chantalat, L, Clary, L, Defoin-Platel, C, Deret, S, Forissier, M, Harris, C.S, Isabet, T, Lamy, L, Luzy, A.P, Pascau, J, Soulet, C, Taddei, A, Taquet, N, Tomas, L, Thoreau, E, Varvier, E, Vial, E, Hennequin, L.F. | Deposit date: | 2018-06-21 | Release date: | 2019-10-02 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Impact of Minor Structural Modifications on Properties of a Series of mTOR Inhibitors. Acs Med.Chem.Lett., 10, 2019
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7SGL
| DNA-PK complex of DNA end processing | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, DNA-dependent protein kinase catalytic subunit, Hairpin_1, ... | Authors: | Liu, L, Li, J, Chen, X, Yang, W, Gellert, M. | Deposit date: | 2021-10-06 | Release date: | 2022-01-12 | Last modified: | 2022-01-19 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Autophosphorylation transforms DNA-PK from protecting to processing DNA ends. Mol.Cell, 82, 2022
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4FHK
| 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
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3L13
| 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
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5UL1
| The co-structure of 3-amino-6-(4-((1-(dimethylamino)propan-2-yl)sulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide and a rationally designed PI3K-alpha mutant that mimics ATR | Descriptor: | 3-amino-6-(4-{[(2S)-1-(dimethylamino)propan-2-yl]sulfonyl}phenyl)-N-phenylpyrazine-2-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Knapp, M.S, Elling, R.A, Mamo, M. | Deposit date: | 2017-01-23 | Release date: | 2017-05-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Rationally Designed PI3K alpha Mutants to Mimic ATR and Their Use to Understand Binding Specificity of ATR Inhibitors. J. Mol. Biol., 429, 2017
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4F1S
| 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
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6T3B
| Crystal structure of PI3Kgamma with a dihydropurinone inhibitor (compound 4) | Descriptor: | 2-[(4-methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Petersen, J, Oster, L, Schimpl, M, Goldberg, F.W, Finlay, M.R.V, Ting, A.K.T, Beattie, D, Lamont, G.M, Fallan, C, Wrigley, G.L, Howard, M.R, Williamson, B, Davies, B.R, Cadogan, E.B, Ramos-Montoya, A, Dean, E. | Deposit date: | 2019-10-10 | Release date: | 2020-01-01 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (3.01 Å) | Cite: | The Discovery of 7-Methyl-2-[(7-methyl[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one (AZD7648), a Potent and Selective DNA-Dependent Protein Kinase (DNA-PK) Inhibitor. J.Med.Chem., 63, 2020
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