5EDS
 
 | | Crystal structure of human PI3K-gamma in complex with benzimidazole inhibitor 5 | | Descriptor: | 4-azanyl-6-[[(1~{S})-1-[6-fluoranyl-1-(3-methylsulfonylphenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2015-10-21 | | Release date: | 2015-12-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery, Optimization, and in Vivo Evaluation of Benzimidazole Derivatives AM-8508 and AM-9635 as Potent and Selective PI3K delta Inhibitors.
J.Med.Chem., 59, 2016
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5ENN
 | | The crystal structure of Human VPS34 in complex with a selective and potent inhibitor | | Descriptor: | 1-[[4-(cyclopropylmethyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]pyrimidin-2-yl]amino]-2-methyl-propan-2-ol, GLYCEROL, Phosphatidylinositol 3-kinase catalytic subunit type 3, ... | | Authors: | Kearney, E.P. | | Deposit date: | 2015-11-09 | | Release date: | 2016-11-16 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Potent, selective, and orally bioavailable inhibitors of VPS34 provide chemical tools to modulate autophagy in vivo
To Be Published
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5EUT
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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: | 2019-12-18 | | 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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5G55
 | | 3-Quinoline Carboxamides inhibitors of Pi3K | | Descriptor: | 6-cyano-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]quinoline-3-carboxamide, PHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM, SULFATE ION | | Authors: | Edman, K, Phillips, C. | | Deposit date: | 2016-05-20 | | Release date: | 2016-08-03 | | Last modified: | 2018-11-14 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Discovery of Novel 3-Quinoline Carboxamides as Potent, Selective and Orally Bioavailable Inhibitors of Ataxia Telangiectasia Mutated (Atm) Kinase.
J.Med.Chem., 59, 2016
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5G2N
 | | X-ray structure of PI3Kinase Gamma in complex with Copanlisib | | Descriptor: | 2-azanyl-~{N}-[7-methoxy-8-(3-morpholin-4-ylpropoxy)-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl]pyrimidine-5-carboxamide, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM, SULFATE ION | | Authors: | Schaefer, M, Scott, W.J, Hentemann, M.F, Rowley, R.B, Bull, C.O, Jenkins, S, Bullion, A.M, Johnson, J, Redman, A, Robbins, A.H, Esler, W, Fracasso, R.P, Garrison, T, Hamilton, M, Michels, M, Wood, J.E, Wilkie, D.P, Xiao, H, Levy, J, Liu, N, Stasik, E, Brands, M, Lefranc, J. | | Deposit date: | 2016-04-11 | | Release date: | 2016-04-20 | | Last modified: | 2016-08-10 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Discovery and Sar of Novel 2,3-Dihydroimidazo(1,2-C)Quinazoline Pi3K Inhibitors: Identification of Copanlisib (Bay 80-6946)
Chemmedchem, 11, 2016
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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: | 2019-11-06 | | 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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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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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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7LM2
 | | HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 3C | | Descriptor: | 1,2-ETHANEDIOL, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ... | | Authors: | Lesburg, C.A, Augustin, M. | | Deposit date: | 2021-02-05 | | Release date: | 2021-04-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Projected Dose Optimization of Amino- and Hydroxypyrrolidine Purine PI3K delta Immunomodulators.
J.Med.Chem., 64, 2021
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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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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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7JIS
 | | HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 2F | | Descriptor: | (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-methyl-1,3-dihydro-2H-indol-2-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Lesburg, C.A, Augustin, M. | | Deposit date: | 2020-07-23 | | Release date: | 2020-12-30 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Optimization of Versatile Oxindoles as Selective PI3K delta Inhibitors.
Acs Med.Chem.Lett., 11, 2020
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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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7JIU
 | | HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 2F | | Descriptor: | (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-methyl-1,3-dihydro-2H-indol-2-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Lesburg, C.A, Augustin, M. | | Deposit date: | 2020-07-23 | | Release date: | 2021-06-30 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Optimization of Versatile Oxindoles as Selective PI3K delta Inhibitors.
Acs Med.Chem.Lett., 11, 2020
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7NFC
 | | Cryo-EM structure of NHEJ super-complex (dimer) | | Descriptor: | DNA (27-MER), DNA (28-MER), DNA ligase 4, ... | | Authors: | Chaplin, A.K, Hardwick, S.W, Kefala Stavridi, A, Chirgadze, D.Y, Blundell, T.L. | | Deposit date: | 2021-02-05 | | Release date: | 2021-08-18 | | Last modified: | 2021-09-22 | | Method: | ELECTRON MICROSCOPY (4.14 Å) | | Cite: | Cryo-EM of NHEJ supercomplexes provides insights into DNA repair.
Mol.Cell, 81, 2021
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7NFE
 | | Cryo-EM structure of NHEJ super-complex (monomer) | | Descriptor: | DNA (5'-D(P*AP*AP*TP*AP*AP*AP*CP*TP*AP*AP*AP*AP*AP*CP*TP*AP*TP*TP*AP*TP*TP*AP*TP*G)-3'), DNA (5'-D(P*TP*AP*AP*TP*AP*AP*TP*AP*GP*TP*TP*TP*TP*TP*AP*GP*TP*TP*TP*AP*TP*TP*AP*G)-3'), DNA ligase 4, ... | | Authors: | Chaplin, A.K, Hardwick, S.W, Kefala Stavridi, A, Chirgadze, D.Y, Blundell, T.L. | | Deposit date: | 2021-02-06 | | Release date: | 2021-08-18 | | Last modified: | 2021-09-22 | | Method: | ELECTRON MICROSCOPY (4.29 Å) | | Cite: | Cryo-EM of NHEJ supercomplexes provides insights into DNA repair.
Mol.Cell, 81, 2021
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7K11
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7K10
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7NI5
 | | Human ATM kinase with bound inhibitor KU-55933 | | Descriptor: | 2-morpholin-4-yl-6-thianthren-1-yl-pyran-4-one, Serine-protein kinase ATM, ZINC ION | | Authors: | Bartho, J.D, Stakyte, K, Rotheneder, M, Lammens, K, Hopfner, K.P. | | Deposit date: | 2021-02-11 | | Release date: | 2021-09-01 | | Last modified: | 2021-10-20 | | Method: | ELECTRON MICROSCOPY (2.78 Å) | | Cite: | Molecular basis of human ATM kinase inhibition.
Nat.Struct.Mol.Biol., 28, 2021
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7NI6
 | | Human ATM kinase with bound ATPyS | | Descriptor: | MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, Serine-protein kinase ATM, ... | | Authors: | Stakyte, K, Rotheneder, M, Lammens, K, Bartho, J.D. | | Deposit date: | 2021-02-11 | | Release date: | 2021-09-01 | | Last modified: | 2021-10-20 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Molecular basis of human ATM kinase inhibition.
Nat.Struct.Mol.Biol., 28, 2021
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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: | 2021-11-03 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Molecular basis of human ATM kinase inhibition.
Nat.Struct.Mol.Biol., 28, 2021
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7K0Y
 | | Cryo-EM structure of activated-form DNA-PK (complex VI) | | Descriptor: | DNA (5'-D(*AP*AP*GP*CP*AP*GP*TP*AP*GP*AP*GP*CP*A)-3'), DNA (5'-D(*GP*CP*AP*TP*GP*CP*TP*CP*TP*AP*CP*TP*GP*CP*TP*TP*CP*GP*AP*TP*AP*TP*CP*G)-3'), DNA-dependent protein kinase catalytic subunit, ... | | Authors: | Chen, X, Gellert, M, Yang, W. | | Deposit date: | 2020-09-06 | | Release date: | 2021-01-06 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Structure of an activated DNA-PK and its implications for NHEJ.
Mol.Cell, 81, 2021
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7K6O
 | | Crystal structure of PI3Kalpha inhibitor 10-5429 | | Descriptor: | (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-sulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E. | | Deposit date: | 2020-09-21 | | Release date: | 2021-01-06 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.738 Å) | | Cite: | Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195).
J.Med.Chem., 64, 2021
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