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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5UK8
 | | The co-structure of (R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine and a rationally designed PI3K-alpha mutant that mimics ATR | | Descriptor: | (R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Knapp, M.S, Mamo, M, Elling, R.A. | | Deposit date: | 2017-01-20 | | Release date: | 2017-06-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.5 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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5UKJ
 | | The co-structure of 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 and a rationally designed PI3K-alpha mutant that mimics ATR | | 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, Mamo, M. | | Deposit date: | 2017-01-23 | | Release date: | 2017-05-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.8 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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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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5VLR
 | | CRYSTAL STRUCTURE OF PI3K DELTA IN COMPLEX WITH A TRIFLUORO-ETHYL-PYRAZOL-PYROLOTRIAZINE INHIBITOR | | Descriptor: | 4-acetyl-1-(3-{4-amino-5-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)-3,3-dimethylpiperazin-2-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Sack, J.S. | | Deposit date: | 2017-04-26 | | Release date: | 2017-06-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Identification of a Potent, Selective, and Efficacious Phosphatidylinositol 3-Kinase delta (PI3K delta ) Inhibitor for the Treatment of Immunological Disorders.
J. Med. Chem., 60, 2017
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5W1R
 | | Cryo-EM structure of DNAPKcs | | Descriptor: | DNA-dependent protein kinase catalytic subunit | | Authors: | Sharif, H, Li, Y, Wu, H. | | Deposit date: | 2017-06-04 | | Release date: | 2017-07-19 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (4.4 Å) | | Cite: | Cryo-EM structure of the DNA-PK holoenzyme.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5WBU
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5WBY
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5X6O
 | | Intact ATR/Mec1-ATRIP/Ddc2 complex | | Descriptor: | DNA damage checkpoint protein LCD1, Serine/threonine-protein kinase MEC1 | | Authors: | Wang, X, Ran, T, Cai, G. | | Deposit date: | 2017-02-22 | | Release date: | 2017-12-20 | | Last modified: | 2024-10-30 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | 3.9 angstrom structure of the yeast Mec1-Ddc2 complex, a homolog of human ATR-ATRIP.
Science, 358, 2017
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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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5XGI
 | | Crystal structure of PI3K complex with an inhibitor | | Descriptor: | 3-azanyl-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol, GLYCEROL, HEXAETHYLENE GLYCOL, ... | | 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 (2.56 Å) | | Cite: | Crystal structure of PI3K complex with an inhibitor
To Be Published
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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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5Y3R
 | | Cryo-EM structure of Human DNA-PK Holoenzyme | | Descriptor: | DNA (34-MER), DNA (36-MER), DNA-dependent protein kinase catalytic subunit, ... | | Authors: | Yin, X, Liu, M, Tian, Y, Wang, J, Xu, Y. | | Deposit date: | 2017-07-29 | | Release date: | 2017-09-06 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (6.6 Å) | | Cite: | Cryo-EM structure of human DNA-PK holoenzyme
Cell Res., 27, 2017
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5Y81
 | | NuA4 TEEAA sub-complex | | Descriptor: | Actin, Actin-related protein 4, Chromatin modification-related protein EAF1, ... | | Authors: | Wang, X, Cai, G. | | Deposit date: | 2017-08-18 | | Release date: | 2018-04-18 | | Last modified: | 2019-11-06 | | Method: | ELECTRON MICROSCOPY (4.7 Å) | | Cite: | Architecture of the Saccharomyces cerevisiae NuA4/TIP60 complex
Nat Commun, 9, 2018
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5YZ0
 | | Cryo-EM Structure of human ATR-ATRIP complex | | Descriptor: | ATR-interacting protein, Serine/threonine-protein kinase ATR | | Authors: | Rao, Q, Liu, M, Tian, Y, Wu, Z, Wang, H, Wang, J, Xu, Y. | | Deposit date: | 2017-12-11 | | Release date: | 2018-01-31 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (4.7 Å) | | Cite: | Cryo-EM structure of human ATR-ATRIP complex.
Cell Res., 28, 2018
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5ZCS
 | | 4.9 Angstrom Cryo-EM structure of human mTOR complex 2 | | Descriptor: | Rapamycin-insensitive companion of mTOR, Serine/threonine-protein kinase mTOR, Target of rapamycin complex 2 subunit MAPKAP1, ... | | Authors: | Chen, X, Liu, M, Tian, Y, Wang, H, Wang, J, Xu, Y. | | Deposit date: | 2018-02-20 | | Release date: | 2018-03-21 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (4.9 Å) | | Cite: | Cryo-EM structure of human mTOR complex 2.
Cell Res., 28, 2018
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6AUD
 | | PI3K-gamma K802T in complex with Cpd 8 10-((1-(tert-butyl)piperidin-4-yl)sulfinyl)-2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine | | Descriptor: | 10-[(S)-(1-tert-butylpiperidin-4-yl)sulfinyl]-2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Murray, J.M, Ultsch, M. | | Deposit date: | 2017-08-31 | | Release date: | 2017-11-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.015 Å) | | Cite: | Design of Selective Benzoxazepin PI3K delta Inhibitors Through Control of Dihedral Angles.
ACS Med Chem Lett, 8, 2017
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6BCU
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6BCX
 | | mTORC1 structure refined to 3.0 angstroms | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Eukaryotic translation initiation factor 4E-binding protein 1, MAGNESIUM ION, ... | | Authors: | Pavletich, N.P, Yang, H. | | Deposit date: | 2017-10-20 | | Release date: | 2017-12-20 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (3.23 Å) | | Cite: | Mechanisms of mTORC1 activation by RHEB and inhibition by PRAS40.
Nature, 552, 2017
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6BQ1
 | | Human PI4KIIIa lipid kinase complex | | Descriptor: | 5-{2-amino-1-[4-(morpholin-4-yl)phenyl]-1H-benzimidazol-6-yl}-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide, Phosphatidylinositol 4-kinase III alpha (PI4KA), Protein FAM126A, ... | | Authors: | Lees, J.A, Zhang, Y, Oh, M, Schauder, C.M, Yu, X, Baskin, J, Dobbs, K, Notarangelo, L.D, Camilli, P.D, Walz, T, Reinisch, K.M. | | Deposit date: | 2017-11-27 | | Release date: | 2017-12-13 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Architecture of the human PI4KIII alpha lipid kinase complex.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6C1S
 | | 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
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6DGT
 | | 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
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6EMK
 | | Cryo-EM Structure of Saccharomyces cerevisiae Target of Rapamycin Complex 2 | | Descriptor: | Serine/threonine-protein kinase TOR2, Target of rapamycin complex 2 subunit AVO1, Target of rapamycin complex 2 subunit AVO2, ... | | Authors: | Karuppasamy, M, Kusmider, B, Oliveira, T.M, Gaubitz, C, Prouteau, M, Loewith, R, Schaffitzel, C. | | Deposit date: | 2017-10-02 | | Release date: | 2017-12-06 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (7.9 Å) | | Cite: | Cryo-EM structure of Saccharomyces cerevisiae target of rapamycin complex 2.
Nat Commun, 8, 2017
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6EYZ
 | | PI3 kinase delta in complex with 4-Fluorophenyl 5-(4-(5-((4-isopropylpiperazin-1-yl)methyl)oxazol-2-yl)-1H-indazol-6-yl)-2-methoxynicotinate | | Descriptor: | 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-carboxylic acid, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Convery, M.A, Campos, S, Dalton, S.E. | | Deposit date: | 2017-11-13 | | Release date: | 2017-12-20 | | Last modified: | 2018-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Selectively Targeting the Kinome-Conserved Lysine of PI3K delta as a General Approach to Covalent Kinase Inhibition.
J. Am. Chem. Soc., 140, 2018
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6EZ6
 | | PI3 kinase delta in complex with Methyl 5-(4-(5-((4-isopropylpiperazin-1-yl)methyl)oxazol-2-yl)-1H-indazol-6-yl)-2-methoxynicotinate | | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, methyl 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-carboxylate | | Authors: | Convery, M.A, Campos, S, Dalton, S.E. | | Deposit date: | 2017-11-14 | | Release date: | 2017-12-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Selectively Targeting the Kinome-Conserved Lysine of PI3K delta as a General Approach to Covalent Kinase Inhibition.
J. Am. Chem. Soc., 140, 2018
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