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: | 2024-05-29 | | 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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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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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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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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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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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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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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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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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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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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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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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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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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7PE7
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7PE8
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7PE9
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7PEA
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7PEB
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7PEC
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7PG5
 | | Crystal Structure of PI3Kalpha | | Descriptor: | GLYCEROL, PHOSPHATE ION, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | Authors: | Gong, G, Pinotsis, N, Williams, R.L, Vanhaesebroeck, B. | | Deposit date: | 2021-08-13 | | Release date: | 2022-08-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.20029068 Å) | | Cite: | A small-molecule PI3K alpha activator for cardioprotection and neuroregeneration.
Nature, 618, 2023
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7PG6
 | | Crystal Structure of PI3Kalpha in complex with the inhibitor NVP-BYL719 | | 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: | Gong, G, Pinotsis, N, Williams, R.L, Vanhaesebroeck, B. | | Deposit date: | 2021-08-13 | | Release date: | 2022-08-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.49943733 Å) | | Cite: | A small-molecule PI3K alpha activator for cardioprotection and neuroregeneration.
Nature, 618, 2023
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7POP
 | | PI3 kinase delta in complex with 5-[3,6-dihydro-2H-pyran-4-yl]-2-methoxy-N-[2-methylpyridin-4-yl]pyridine-3-sulfonamide | | Descriptor: | 5-[3,6-dihydro-2H-pyran-4-yl]-2-methoxy-N-[2-methylpyridin-4-yl]pyridine-3-sulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Rowland, P, Convery, M. | | Deposit date: | 2021-09-09 | | Release date: | 2021-09-29 | | Last modified: | 2021-10-06 | | Method: | X-RAY DIFFRACTION (2.491 Å) | | Cite: | Discovery of GSK251: A Highly Potent, Highly Selective, Orally Bioavailable Inhibitor of PI3K delta with a Novel Binding Mode.
J.Med.Chem., 64, 2021
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