5SW8
 
 | | Crystal structure of PI3Kalpha in complex with fragments 7 and 11 | | Descriptor: | 2-CHLOROBENZENESULFONAMIDE, 2H-indazol-5-amine, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | | Deposit date: | 2016-08-08 | | Release date: | 2017-02-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
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5SWP
 | | Crystal Structure of PI3Kalpha in complex with fragments 6 and 24 | | Descriptor: | 2-methylcyclohexane-1,3-dione, CHLORIDE ION, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | | Deposit date: | 2016-08-08 | | Release date: | 2017-02-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.41 Å) | | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
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5SXD
 | | Crystal Structure of PI3Kalpha in complex with fragment 22 | | Descriptor: | 2-methoxybenzoic acid, 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: | 2016-08-09 | | Release date: | 2017-02-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
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5SXB
 | | Crystal Structure of PI3Kalpha in complex with fragment 23 | | Descriptor: | ISATOIC ANHYDRIDE, 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: | 2016-08-09 | | Release date: | 2017-02-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
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5SWR
 | | Crystal Structure of PI3Kalpha in complex with fragments 20 and 26 | | Descriptor: | 2-HYDROXYBENZOIC ACID, 6-hydroxy-3,4-dihydronaphthalen-1(2H)-one, CHLORIDE ION, ... | | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | | Deposit date: | 2016-08-08 | | Release date: | 2017-02-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.31 Å) | | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
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5SXA
 | | Crystal Structure of PI3Kalpha in complex with fragment 10 | | Descriptor: | 2-(trifluoromethyl)-1H-benzimidazol-5-amine, 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: | 2016-08-09 | | Release date: | 2017-02-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.35 Å) | | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
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5SXI
 | | Crystal Structure of PI3Kalpha in complex with fragment 13 | | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, trans-cyclohexane-1,4-diol | | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | | Deposit date: | 2016-08-09 | | Release date: | 2017-02-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
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5SWO
 | | Crystal Structure of PI3Kalpha in complex with fragments 4 and 19 | | Descriptor: | 2-methyl-5-nitro-1H-indole, 4-methyl-3-nitropyridin-2-amine, CHLORIDE ION, ... | | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | | Deposit date: | 2016-08-08 | | Release date: | 2017-02-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
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5SWG
 | | Crystal Structure of PI3Kalpha in complex with fragments 5 and 21 | | Descriptor: | 1H-benzimidazol-2-amine, CATECHOL, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | | Deposit date: | 2016-08-08 | | Release date: | 2017-02-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.11 Å) | | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
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5SX9
 | | Crystal Structure of PI3Kalpha in complex with fragment 14 | | Descriptor: | 4,6-dimethylpyridin-2-amine, 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: | 2016-08-09 | | Release date: | 2017-02-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.52 Å) | | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
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5SXE
 | | Crystal Structure of PI3Kalpha in complex with fragments 19 and 28 | | Descriptor: | 3-aminobenzonitrile, 4-bromo-1H-imidazole, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | | Deposit date: | 2016-08-09 | | Release date: | 2017-02-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.51 Å) | | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
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5SWT
 | | Crystal Structure of PI3Kalpha in complex with fragments 17 and 27 | | Descriptor: | 3-fluoro-4-methoxyaniline, 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: | 2016-08-08 | | Release date: | 2017-02-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.49 Å) | | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
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5SXC
 | | Crystal Structure of PI3Kalpha in complex with fragment 8 | | Descriptor: | 5-FLUOROURACIL, 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: | 2016-08-09 | | Release date: | 2017-02-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.55 Å) | | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
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5SX8
 | | Crystal Structure of PI3Kalpha in complex with fragments 12 and 15 | | Descriptor: | 6-methylpyridin-2-amine, 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: | 2016-08-09 | | Release date: | 2017-02-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.47 Å) | | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
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5SXJ
 | | Crystal Structure of PI3Kalpha in complex with fragment 29 | | Descriptor: | BENZHYDROXAMIC ACID, 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: | 2016-08-09 | | Release date: | 2017-02-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.42 Å) | | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
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5SXF
 | | Crystal Structure of PI3Kalpha in complex with fragment 9 | | Descriptor: | HYDROXYPHENYL PROPIONIC ACID, 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: | 2016-08-09 | | Release date: | 2017-02-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.46 Å) | | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
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5SXK
 | | Crystal Structure of PI3Kalpha in complex with fragment 18 | | Descriptor: | 2-methylbenzene-1,3-diamine, 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: | 2016-08-09 | | Release date: | 2017-02-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.55 Å) | | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
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5LUQ
 | | Crystal Structure of Human DNA-dependent Protein Kinase Catalytic Subunit (DNA-PKcs) | | Descriptor: | C-terminal fragment of KU80 (KU80ct194), DNA-dependent protein kinase catalytic subunit,DNA-dependent Protein Kinase Catalytic Subunit,DNA-dependent protein kinase catalytic subunit | | Authors: | Sibanda, B.L, Chirgadze, D.Y, Ascher, D.B, Blundell, T.L. | | Deposit date: | 2016-09-09 | | Release date: | 2017-02-15 | | Last modified: | 2018-03-28 | | Method: | X-RAY DIFFRACTION (4.3 Å) | | Cite: | DNA-PKcs structure suggests an allosteric mechanism modulating DNA double-strand break repair.
Science, 355, 2017
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5UBR
 | | CRYSTAL STRUCTURE OF PI3K ALPHA IN COMPLEX WITH A 7-(3-(PIPERAZIN-1-YL)PHENYL)PYRROLO[2,1-F][1,2,4] TRIAZIN-4-AMINE DERIVIATINE | | Descriptor: | 1-[4-(3-{4-amino-5-[1-(oxan-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)piperazin-1-yl]ethan-1-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Sack, J.S. | | Deposit date: | 2016-12-21 | | Release date: | 2017-02-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of 7-(3-(piperazin-1-yl)phenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine derivatives as highly potent and selective PI3K delta inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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5UBT
 | | CRYSTAL STRUCTURE OF PI3K DELTA IN COMPLEX WITH A 7-(3-(PIPERAZIN-1-YL)PHENYL)PYRROLO[2,1-F][1,2,4] TRIAZIN-4-AMINE DERIVIATINE | | Descriptor: | 1-[4-(3-{4-amino-5-[1-(oxan-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)piperazin-1-yl]ethan-1-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Sack, J.S. | | Deposit date: | 2016-12-21 | | Release date: | 2017-02-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Discovery of 7-(3-(piperazin-1-yl)phenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine derivatives as highly potent and selective PI3K delta inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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5M6U
 | | HUMAN PI3KDELTA IN COMPLEX WITH LASW1579 | | Descriptor: | 4-azanyl-6-[[(1~{S})-1-(4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Segarra, V, Hernandez, B, Lozoya, E, Blaesse, M, Hoeppner, S, Jestel, A. | | Deposit date: | 2016-10-26 | | Release date: | 2017-02-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Discovery of a Potent, Selective, and Orally Available PI3K delta Inhibitor for the Treatment of Inflammatory Diseases.
ACS Med Chem Lett, 8, 2017
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5H64
 | | Cryo-EM structure of mTORC1 | | Descriptor: | Regulatory-associated protein of mTOR, Serine/threonine-protein kinase mTOR, Target of rapamycin complex subunit LST8 | | Authors: | Yang, H, Wang, J, Liu, M, Chen, X, Huang, M, Tan, D, Dong, M, Wong, C.C.L, Wang, J, Xu, Y, Wang, H. | | Deposit date: | 2016-11-10 | | Release date: | 2017-01-25 | | Last modified: | 2019-11-06 | | Method: | ELECTRON MICROSCOPY (4.4 Å) | | Cite: | 4.4 angstrom Resolution Cryo-EM structure of human mTOR Complex 1
Protein Cell, 7, 2016
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5T8F
 | | p110delta/p85alpha with taselisib (GDC-0032) | | Descriptor: | 2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Moertl, M, Steinbacher, S, Eigenbrot, C. | | Deposit date: | 2016-09-07 | | Release date: | 2017-01-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K).
J. Med. Chem., 60, 2017
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5T7F
 | | PI3Kdelta in complex with the inhibitor GS-643624 | | Descriptor: | 2,4-bis(azanyl)-6-[[(1~{S})-1-[5-chloranyl-3-(5-fluoranyl-4-methyl-pyridin-3-yl)-4-oxidanylidene-quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Somoza, J.R, Villasenor, A. | | Deposit date: | 2016-09-04 | | Release date: | 2016-12-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The Discovery of GS-9901: A Potent, Selective and Metabolically Stable Inhibitor of PI3Kd
To Be Published
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5T8I
 | | PI3Kdelta in complex with the inhibitor GS-9901 | | Descriptor: | 2,4-diamino-6-{[(S)-[5-chloro-8-fluoro-4-oxo-3-(pyridin-3-yl)-3,4-dihydroquinazolin-2-yl](cyclopropyl)methyl]amino}pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Somoza, J.R, Villasenor, A. | | Deposit date: | 2016-09-07 | | Release date: | 2016-12-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The Discovery of GS-9901: A Potent, Selective and Metabolically Stable Inhibitor of PI3Kd
To Be Published
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