7LQ1
 
 | | HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 28 | | Descriptor: | CHLORIDE ION, N-(5-(6-(2-((2S,6R)-2,6-dimethylmorpholino)pyridin-4-yl)-1-oxoisoindolin-4-yl)-2-methoxypyridin-3-yl)methanesulfonamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | Authors: | Lesburg, C.A, Augustin, M. | | Deposit date: | 2021-02-12 | | Release date: | 2022-02-16 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.96 Å) | | Cite: | Discovery of a new series of PI3K-delta inhibitors from Virtual Screening.
Bioorg.Med.Chem.Lett., 42, 2021
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7LT3
 | | NHEJ Long-range synaptic complex | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DNA (30-MER), DNA (31-MER), ... | | Authors: | He, Y, Chen, S. | | Deposit date: | 2021-02-18 | | Release date: | 2021-04-14 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (4.6 Å) | | Cite: | Structural basis of long-range to short-range synaptic transition in NHEJ.
Nature, 593, 2021
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7MEZ
 | | Structure of the phosphoinositide 3-kinase p110 gamma (PIK3CG) p101 (PIK3R5) complex | | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, Phosphoinositide 3-kinase regulatory subunit 5 | | Authors: | Burke, J.E, Dalwadi, U, Rathinaswamy, M.K, Yip, C.K. | | Deposit date: | 2021-04-08 | | Release date: | 2021-07-14 | | Last modified: | 2022-04-06 | | Method: | ELECTRON MICROSCOPY (2.89 Å) | | Cite: | Structure of the phosphoinositide 3-kinase (PI3K) p110 gamma-p101 complex reveals molecular mechanism of GPCR activation.
Sci Adv, 7, 2021
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7MLK
 | | Crystal structure of human PI3Ka (p110a subunit) with MMV085400 bound to the active site determined at 2.9 angstroms resolution | | Descriptor: | 4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Krake, S.H, Martinez, P.D.G, Poggi, M.L, Ferreira, M.S, Aguiar, A.C.C, Souza, G.E, Wenlock, M, Jones, B, Steinbrecher, T, Day, T, McPhail, J, Burke, J, Yeo, T, Mok, S, Uhlemann, A.C, Fidock, D.A, Chen, P, Grodsky, N, Deng, Y.L, Guido, R.V.C, Campbell, S.F, Willis, P.A, Dias, L.C. | | Deposit date: | 2021-04-28 | | Release date: | 2022-05-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | Discovery of 2,6-disubstituted pyrazines as potent PI4K inhibitors with antimalarial activity
To Be Published
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7OIL
 | | mPI3Kd in complex with compound 58 | | Descriptor: | 2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxidanylidenepyrrolidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, SODIUM ION | | Authors: | Petersen, J. | | Deposit date: | 2021-05-11 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of AZD8154, a Dual PI3K gamma delta Inhibitor for the Treatment of Asthma.
J.Med.Chem., 64, 2021
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7OI4
 | | mPI3Kd in complex with compound 12 | | Descriptor: | N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[[4-[(dimethylamino)methyl]phenyl]sulfamoyl]-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Petersen, J. | | Deposit date: | 2021-05-11 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of AZD8154, a Dual PI3K gamma delta Inhibitor for the Treatment of Asthma.
J.Med.Chem., 64, 2021
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7OIJ
 | | mPI3Kd in complex with an inhibitor | | Descriptor: | 6-[[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, SODIUM ION, ... | | Authors: | Petersen, J. | | Deposit date: | 2021-05-11 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of AZD8154, a Dual PI3K gamma delta Inhibitor for the Treatment of Asthma.
J.Med.Chem., 64, 2021
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7OIS
 | | mPI3Kd in complex with compound 7 | | Descriptor: | N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(3-methylsulfonylphenyl)sulfamoyl]-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, SODIUM ION | | Authors: | Petersen, J. | | Deposit date: | 2021-05-12 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of AZD8154, a Dual PI3K gamma delta Inhibitor for the Treatment of Asthma.
J.Med.Chem., 64, 2021
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7MYO
 | | Cryo-EM structure of p110alpha in complex with p85alpha inhibited by BYL-719 | | 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: | Liu, X, Yang, S, Hart, J.R, Xu, Y, Zou, X, Zhang, H, Zhou, Q, Xia, T, Zhang, Y, Yang, D, Wang, M.-W, Vogt, P.K. | | Deposit date: | 2021-05-21 | | Release date: | 2021-11-10 | | Last modified: | 2021-11-24 | | Method: | ELECTRON MICROSCOPY (2.92 Å) | | Cite: | Cryo-EM structures of PI3K alpha reveal conformational changes during inhibition and activation.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7MYN
 | | Cryo-EM Structure of p110alpha in complex with p85alpha | | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Liu, X, Yang, S, Hart, J.R, Xu, Y, Zou, X, Zhang, H, Zhou, Q, Xia, T, Zhang, Y, Yang, D, Wang, M.-W, Vogt, P.K. | | Deposit date: | 2021-05-21 | | Release date: | 2021-11-10 | | Last modified: | 2021-11-17 | | Method: | ELECTRON MICROSCOPY (2.79 Å) | | Cite: | Cryo-EM structures of PI3K alpha reveal conformational changes during inhibition and activation.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7OTP
 | | DNA-PKcs in complex with ATPgammaS-Mg | | Descriptor: | DNA-dependent protein kinase catalytic subunit,DNA-PKcs, MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER | | Authors: | Liang, S, Thomas, S.E, Blundell, T.L. | | Deposit date: | 2021-06-10 | | Release date: | 2022-01-12 | | Last modified: | 2022-02-09 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structural insights into inhibitor regulation of the DNA repair protein DNA-PKcs.
Nature, 601, 2022
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7OTY
 | | DNA-PKcs in complex with M3814 | | Descriptor: | (~{S})-[2-chloranyl-4-fluoranyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol, 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: | 2022-10-05 | | Method: | ELECTRON MICROSCOPY (2.96 Å) | | Cite: | Structural insights into inhibitor regulation of the DNA repair protein DNA-PKcs.
Nature, 601, 2022
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7OTM
 | | Cryo-EM structure of DNA-PKcs in complex with NU7441 | | Descriptor: | 8-(dibenzo[b,d]thiophen-4-yl)-2-(morpholin-4-yl)-4H-chromen-4-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: | 2022-02-09 | | Method: | ELECTRON MICROSCOPY (3.33 Å) | | Cite: | Structural insights into inhibitor regulation of the DNA repair protein DNA-PKcs.
Nature, 601, 2022
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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: | 2022-02-09 | | 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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7OTV
 | | DNA-PKcs in complex with wortmannin | | Descriptor: | (1S,6BR,9AS,11R,11BR)-9A,11B-DIMETHYL-1-[(METHYLOXY)METHYL]-3,6,9-TRIOXO-1,6,6B,7,8,9,9A,10,11,11B-DECAHYDRO-3H-FURO[4, 3,2-DE]INDENO[4,5-H][2]BENZOPYRAN-11-YL ACETATE, DNA-dependent protein kinase catalytic subunit,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: | 2022-02-09 | | Method: | ELECTRON MICROSCOPY (3.24 Å) | | Cite: | Structural insights into inhibitor regulation of the DNA repair protein DNA-PKcs.
Nature, 601, 2022
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7OWG
 | | human DEPTOR in a complex with mutant human mTORC1 A1459P | | Descriptor: | DEP domain-containing mTOR-interacting protein, Regulatory-associated protein of mTOR, Serine/threonine-protein kinase mTOR, ... | | Authors: | Heimhalt, M, Berndt, A, Wagstaff, J, Anandapadamanaban, M, Perisic, O, Maslen, S, McLaughlin, S, Yu, W.-H, Masson, G.R, Boland, A, Ni, X, Yamashita, K, Murshudov, G.N, Skehel, M, Freund, S.M, Williams, R.L. | | Deposit date: | 2021-06-18 | | Release date: | 2021-09-08 | | Last modified: | 2022-02-23 | | Method: | ELECTRON MICROSCOPY (4.7 Å) | | Cite: | Bipartite binding and partial inhibition links DEPTOR and mTOR in a mutually antagonistic embrace.
Elife, 10, 2021
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7R9Y
 | | Structure of PIK3CA with covalent inhibitor 22 | | Descriptor: | N-[2-(4-{4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethyl]-N-methyl-1-(prop-2-enoyl)piperidine-4-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Burke, J.E, McPhail, J.A. | | Deposit date: | 2021-06-29 | | Release date: | 2022-04-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Covalent Proximity Scanning of a Distal Cysteine to Target PI3K alpha.
J.Am.Chem.Soc., 144, 2022
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7R9V
 | | Structure of PIK3CA with covalent inhibitor 19 | | Descriptor: | N-[2-(4-{4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethyl]-1-(prop-2-enoyl)piperidine-4-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Burke, J.E, McPhail, J.A. | | Deposit date: | 2021-06-29 | | Release date: | 2022-04-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Covalent Proximity Scanning of a Distal Cysteine to Target PI3K alpha.
J.Am.Chem.Soc., 144, 2022
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7PE8
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7PEA
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7PEC
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7PEB
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7PE9
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7PE7
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7RSJ
 | | Structure of the VPS34 kinase domain with compound 14 | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, N-{4-[(7R,8R)-4-oxo-7-(propan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]pyridin-2-yl}cyclopropanecarboxamide, ... | | Authors: | Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M. | | Deposit date: | 2021-08-11 | | Release date: | 2021-11-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.881 Å) | | Cite: | Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors.
J.Med.Chem., 65, 2022
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