7Z88
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![BU of 7z88 by Molmil](/molmil-images/mine/7z88) | DNA-PK in the intermediate state | Descriptor: | (~{S})-[2-chloranyl-4-fluoranyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol, DNA (26-MER), DNA-dependent protein kinase catalytic subunit, ... | Authors: | Liang, S, Blundell, T.L. | Deposit date: | 2022-03-16 | Release date: | 2023-01-18 | Last modified: | 2024-07-24 | Method: | ELECTRON MICROSCOPY (3.33 Å) | Cite: | Human DNA-dependent protein kinase activation mechanism. Nat.Struct.Mol.Biol., 30, 2023
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7Z87
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![BU of 7z87 by Molmil](/molmil-images/mine/7z87) | DNA-PK in the active state | Descriptor: | (~{S})-[2-chloranyl-4-fluoranyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol, DNA (26-MER), DNA-dependent protein kinase catalytic subunit, ... | Authors: | Liang, S, Blundell, T.L. | Deposit date: | 2022-03-16 | Release date: | 2023-01-18 | Last modified: | 2024-07-24 | Method: | ELECTRON MICROSCOPY (2.91 Å) | Cite: | Human DNA-dependent protein kinase activation mechanism. Nat.Struct.Mol.Biol., 30, 2023
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7SGL
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![BU of 7sgl by Molmil](/molmil-images/mine/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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7SIC
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![BU of 7sic by Molmil](/molmil-images/mine/7sic) | Human ATM Dimer | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Serine-protein kinase ATM | Authors: | Warren, C, Pavletich, N.P. | Deposit date: | 2021-10-13 | Release date: | 2022-02-02 | Last modified: | 2024-06-05 | Method: | ELECTRON MICROSCOPY (2.51 Å) | Cite: | Structure of the human ATM kinase and mechanism of Nbs1 binding. Elife, 11, 2022
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7SID
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![BU of 7sid by Molmil](/molmil-images/mine/7sid) | Human ATM Dimer Bound to Nbs1 | Descriptor: | MAGNESIUM ION, Nibrin, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Warren, C, Pavletich, N.P. | Deposit date: | 2021-10-13 | Release date: | 2022-02-02 | Last modified: | 2024-06-05 | Method: | ELECTRON MICROSCOPY (2.53 Å) | Cite: | Structure of the human ATM kinase and mechanism of Nbs1 binding. Elife, 11, 2022
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3L08
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![BU of 3l08 by Molmil](/molmil-images/mine/3l08) | 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
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3L16
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![BU of 3l16 by Molmil](/molmil-images/mine/3l16) | 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
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7Z74
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![BU of 7z74 by Molmil](/molmil-images/mine/7z74) | PI3KC2a core in complex with PITCOIN2 | Descriptor: | 1,2-ETHANEDIOL, Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha, ~{N}-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]-2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-ethanamide | Authors: | Lo, W.T, Roske, Y, Daumke, O, Haucke, V. | Deposit date: | 2022-03-15 | Release date: | 2022-08-31 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Development of selective inhibitors of phosphatidylinositol 3-kinase C2 alpha. Nat.Chem.Biol., 19, 2023
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7Z75
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![BU of 7z75 by Molmil](/molmil-images/mine/7z75) | PI3KC2a core in complex with PITCOIN3 | Descriptor: | 1,2-ETHANEDIOL, Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha, SULFATE ION, ... | Authors: | Lo, W.T, Roske, Y, Daumke, O, Haucke, V. | Deposit date: | 2022-03-15 | Release date: | 2022-08-31 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Development of selective inhibitors of phosphatidylinositol 3-kinase C2 alpha. Nat.Chem.Biol., 19, 2023
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3L13
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![BU of 3l13 by Molmil](/molmil-images/mine/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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3MJW
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![BU of 3mjw by Molmil](/molmil-images/mine/3mjw) | PI3 Kinase gamma with a benzofuranone inhibitor | Descriptor: | (2Z)-4,6-dihydroxy-2-[(8-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)methylidene]-1-benzofuran-3(2H)-one, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Bard, J, Svenson, K. | Deposit date: | 2010-04-13 | Release date: | 2010-06-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.87 Å) | Cite: | 5-Ureidobenzofuranone indoles as potent and efficacious inhibitors of PI3 kinase-alpha and mTOR for the treatment of breast cancer. Bioorg.Med.Chem.Lett., 20, 2010
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3ML9
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![BU of 3ml9 by Molmil](/molmil-images/mine/3ml9) | |
3ML8
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![BU of 3ml8 by Molmil](/molmil-images/mine/3ml8) | |
8A9I
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![BU of 8a9i by Molmil](/molmil-images/mine/8a9i) | PI3KC2a core in complex with PITCOIN1 | Descriptor: | 1,2-ETHANEDIOL, 2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-~{N}-(1,3-thiazol-2-yl)ethanamide, Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha, ... | Authors: | Lo, W.T, Roske, Y, Daumke, O, Haucke, V. | Deposit date: | 2022-06-28 | Release date: | 2022-08-31 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.87 Å) | Cite: | Development of selective inhibitors of phosphatidylinositol 3-kinase C2 alpha. Nat.Chem.Biol., 19, 2023
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8A5X
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![BU of 8a5x by Molmil](/molmil-images/mine/8a5x) | |
3OAW
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![BU of 3oaw by Molmil](/molmil-images/mine/3oaw) | |
6GY0
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![BU of 6gy0 by Molmil](/molmil-images/mine/6gy0) | mPI3Kd IN COMPLEX WITH AZ3 | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[4-methyl-5-(1-oxidanylidene-7-sulfamoyl-isoindol-5-yl)-1,3-thiazol-2-yl]ethanamide | Authors: | Petersen, J. | Deposit date: | 2018-06-27 | Release date: | 2019-02-06 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | A class of highly selective inhibitors bind to an active state of PI3K gamma. Nat.Chem.Biol., 15, 2019
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6GVF
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![BU of 6gvf by Molmil](/molmil-images/mine/6gvf) | Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine | Descriptor: | 5-(4-azanyl-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 (2.5 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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6HI1
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![BU of 6hi1 by Molmil](/molmil-images/mine/6hi1) | 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
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6HI9
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![BU of 6hi9 by Molmil](/molmil-images/mine/6hi9) | 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
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3PS6
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![BU of 3ps6 by Molmil](/molmil-images/mine/3ps6) | |
4KZ0
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![BU of 4kz0 by Molmil](/molmil-images/mine/4kz0) | 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
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4KZC
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![BU of 4kzc by Molmil](/molmil-images/mine/4kzc) | 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
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6GVH
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![BU of 6gvh by Molmil](/molmil-images/mine/6gvh) | Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-4-chloro-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylamine | Descriptor: | 5-(6-azanyl-4-chloranyl-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 (2.74 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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6GQ7
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![BU of 6gq7 by Molmil](/molmil-images/mine/6gq7) | PI3Kg IN COMPLEX WITH INH | Descriptor: | 3-methyl-1-(oxan-4-yl)-8-pyridin-3-yl-imidazo[4,5-c]quinolin-2-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Petersen, J. | Deposit date: | 2018-06-07 | Release date: | 2018-06-20 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | PI3Kg IN COMPLEX WITH INH To Be Published
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