3QAR
 
 | | Crystal structure of PI3K-gamma in complex with triazine-benzimidazole 32 | | Descriptor: | 1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3-yl)-1H-benzimidazol-2-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2011-01-11 | | Release date: | 2011-03-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery of triazine-benzimidazoles as selective inhibitors of mTOR.
Bioorg.Med.Chem.Lett., 21, 2011
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3T8M
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3TJP
 | | Crystal Structure of PI3K gamma with N6-(3,4-dimethoxyphenyl)-2-morpholino-[4,5'-bipyrimidine]-2',6-diamine | | Descriptor: | N~6~-(3,4-dimethoxyphenyl)-2-(morpholin-4-yl)-4,5'-bipyrimidine-2',6-diamine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Knapp, M.S, Elling, R.A, Ornelas, E. | | Deposit date: | 2011-08-24 | | Release date: | 2012-08-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The Identification of 5-(2,4-dimorpholinopyrimidin-6-yl)-4-(trifluoromethyl)pyridin-2-amine (NVP-BKM120) as a Potent, Selective and Orally Bioavailable Class I PI3 Kinase Inhibitor for the Treatment of Cancer
To be Published
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8DP0
 | | Structure of p110 gamma bound to the Ras inhibitory nanobody NB7 | | Descriptor: | Nanobody NB7, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Burke, J.E, Nam, S.E, Rathinaswamy, M.K, Yip, C.K. | | Deposit date: | 2022-07-14 | | Release date: | 2023-07-19 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (2.96 Å) | | Cite: | Allosteric activation or inhibition of PI3K gamma mediated through conformational changes in the p110 gamma helical domain.
Elife, 12, 2023
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8EXO
 | | Crystal structure of PI3K-alpha in complex with compound 19 | | Descriptor: | 1-{(4S,11aM)-2-[(4R)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-prolinamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E. | | Deposit date: | 2022-10-25 | | Release date: | 2022-11-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
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8EXL
 | | Crystal structure of PI3K-alpha in complex with taselisib | | 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 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E. | | Deposit date: | 2022-10-25 | | Release date: | 2022-11-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.989 Å) | | Cite: | Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
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8EXU
 | | Crystal structure of PI3K-alpha in complex with compound 30 | | Descriptor: | (2S)-2-cyclopropyl-2-({(4S,11aM)-2-[(4S)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}amino)acetamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E. | | Deposit date: | 2022-10-25 | | Release date: | 2022-11-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
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8EXV
 | | Crystal structure of PI3K-alpha in complex with compound 32 | | Descriptor: | N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E. | | Deposit date: | 2022-10-25 | | Release date: | 2022-11-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
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8EZ9
 | | Dimeric complex of DNA-PKcs | | Descriptor: | DNA-dependent protein kinase catalytic subunit, unknown region of DNA-PKcs | | Authors: | Chen, S, He, Y. | | Deposit date: | 2022-10-31 | | Release date: | 2023-06-14 | | Method: | ELECTRON MICROSCOPY (5.67 Å) | | Cite: | Cryo-EM visualization of DNA-PKcs structural intermediates in NHEJ.
Sci Adv, 9, 2023
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8EZB
 | | NHEJ Long-range complex with ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, DNA (30-MER), DNA (31-MER), ... | | Authors: | Chen, S, He, Y. | | Deposit date: | 2022-10-31 | | Release date: | 2023-06-14 | | Method: | ELECTRON MICROSCOPY (8.9 Å) | | Cite: | Cryo-EM visualization of DNA-PKcs structural intermediates in NHEJ.
Sci Adv, 9, 2023
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8EZA
 | | NHEJ Long-range complex with PAXX | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, DNA (30-MER), DNA (31-MER), ... | | Authors: | Chen, S, He, Y. | | Deposit date: | 2022-10-31 | | Release date: | 2023-06-14 | | Method: | ELECTRON MICROSCOPY (4.39 Å) | | Cite: | Cryo-EM visualization of DNA-PKcs structural intermediates in NHEJ.
Sci Adv, 9, 2023
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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: | 2024-05-29 | | 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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6S8F
 | | Structure of nucleotide-bound Tel1/ATM | | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Serine/threonine-protein kinase TEL1,Serine/threonine-protein kinase TEL1,Serine/threonine-protein kinase TEL1,Serine/threonine-protein kinase TEL1,Serine/threonine-protein kinase TEL1 | | Authors: | Yates, L.A, Williams, R.M, Ayala, R, Zhang, X. | | Deposit date: | 2019-07-09 | | Release date: | 2019-10-30 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Cryo-EM Structure of Nucleotide-Bound Tel1ATMUnravels the Molecular Basis of Inhibition and Structural Rationale for Disease-Associated Mutations.
Structure, 28, 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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6SKY
 | | FAT and kinase domain of CtTel1 | | Descriptor: | MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, Serine/threonine-protein kinase Tel1 | | Authors: | Jansma, M, Eustermann, S.E, Kostrewa, D, Lammens, K, Hopfner, K.P. | | Deposit date: | 2019-08-16 | | Release date: | 2019-10-30 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Near-Complete Structure and Model of Tel1ATM from Chaetomium thermophilum Reveals a Robust Autoinhibited ATP State.
Structure, 28, 2020
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6SL0
 | | Complete CtTel1 dimer with C2 symmetry | | Descriptor: | MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, Serine/threonine-protein kinase Tel1 | | Authors: | Jansma, M, Eustermann, S.E, Kostrewa, D, Lammens, K, Hopfner, K.P. | | Deposit date: | 2019-08-16 | | Release date: | 2019-10-30 | | Last modified: | 2020-01-15 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Near-Complete Structure and Model of Tel1ATM from Chaetomium thermophilum Reveals a Robust Autoinhibited ATP State.
Structure, 28, 2020
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6SYT
 | | Structure of the SMG1-SMG8-SMG9 complex | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, INOSITOL HEXAKISPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Gat, Y, Schuller, J.M, Conti, E. | | Deposit date: | 2019-10-01 | | Release date: | 2019-12-11 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.45 Å) | | Cite: | InsP6binding to PIKK kinases revealed by the cryo-EM structure of an SMG1-SMG8-SMG9 complex.
Nat.Struct.Mol.Biol., 26, 2019
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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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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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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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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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