7K10
 
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7K19
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7K6O
 | | Crystal structure of PI3Kalpha inhibitor 10-5429 | | 分子名称: | (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 | | 著者 | Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E. | | 登録日 | 2020-09-21 | | 公開日 | 2021-01-06 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.738 Å) | | 主引用文献 | Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195).
J.Med.Chem., 64, 2021
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7K1J
 | | CryoEM structure of inactivated-form DNA-PK (Complex III) | | 分子名称: | 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, ... | | 著者 | Chen, X, Gellert, M, Yang, W. | | 登録日 | 2020-09-07 | | 公開日 | 2021-01-06 | | 最終更新日 | 2024-03-06 | | 実験手法 | ELECTRON MICROSCOPY (3.9 Å) | | 主引用文献 | Structure of an activated DNA-PK and its implications for NHEJ.
Mol.Cell, 81, 2021
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7K71
 | | Crystal structure of PI3Kalpha inhibitor 4-0686 | | 分子名称: | 2-(morpholin-4-yl)[4,5'-bipyrimidin]-2'-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E. | | 登録日 | 2020-09-21 | | 公開日 | 2021-01-06 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195).
J.Med.Chem., 64, 2021
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7K6N
 | | Crystal structure of PI3Kalpha selective Inhibitor 11-1575 | | 分子名称: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, tert-butyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylate | | 著者 | Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E. | | 登録日 | 2020-09-21 | | 公開日 | 2021-01-06 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.77 Å) | | 主引用文献 | Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195).
J.Med.Chem., 64, 2021
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7K1N
 | | CryoEM structure of inactivated-form DNA-PK (Complex V) | | 分子名称: | DNA (5'-D(P*AP*AP*GP*CP*AP*GP*TP*AP*GP*AP*GP*CP*A)-3'), DNA (5'-D(P*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, ... | | 著者 | Chen, X, Gellert, M, Yang, W. | | 登録日 | 2020-09-08 | | 公開日 | 2021-01-06 | | 最終更新日 | 2024-03-06 | | 実験手法 | ELECTRON MICROSCOPY (3.9 Å) | | 主引用文献 | Structure of an activated DNA-PK and its implications for NHEJ.
Mol.Cell, 81, 2021
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7K1K
 | | CryoEM structure of inactivated-form DNA-PK (Complex IV) | | 分子名称: | 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, ... | | 著者 | Chen, X, Gellert, M, Yang, W. | | 登録日 | 2020-09-07 | | 公開日 | 2021-01-06 | | 最終更新日 | 2024-03-06 | | 実験手法 | ELECTRON MICROSCOPY (4.1 Å) | | 主引用文献 | Structure of an activated DNA-PK and its implications for NHEJ.
Mol.Cell, 81, 2021
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7K6M
 | | Crystal structure of PI3Kalpha selective Inhibitor PF-06843195 | | 分子名称: | 2,2-difluoroethyl (3S)-3-{[2'-amino-5-fluoro-2-(morpholin-4-yl)[4,5'-bipyrimidin]-6-yl]amino}-3-(hydroxymethyl)pyrrolidine-1-carboxylate, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E. | | 登録日 | 2020-09-21 | | 公開日 | 2021-01-06 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.413 Å) | | 主引用文献 | Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195).
J.Med.Chem., 64, 2021
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7LT3
 | | NHEJ Long-range synaptic complex | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, DNA (30-MER), DNA (31-MER), ... | | 著者 | He, Y, Chen, S. | | 登録日 | 2021-02-18 | | 公開日 | 2021-04-14 | | 最終更新日 | 2024-03-06 | | 実験手法 | ELECTRON MICROSCOPY (4.6 Å) | | 主引用文献 | 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 | | 分子名称: | 1,2-ETHANEDIOL, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ... | | 著者 | Lesburg, C.A, Augustin, M. | | 登録日 | 2021-02-05 | | 公開日 | 2021-04-21 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.79 Å) | | 主引用文献 | Projected Dose Optimization of Amino- and Hydroxypyrrolidine Purine PI3K delta Immunomodulators.
J.Med.Chem., 64, 2021
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7K11
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7LQ1
 | | HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 28 | | 分子名称: | 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, ... | | 著者 | Lesburg, C.A, Augustin, M. | | 登録日 | 2021-02-12 | | 公開日 | 2022-02-16 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.96 Å) | | 主引用文献 | Discovery of a new series of PI3K-delta inhibitors from Virtual Screening.
Bioorg.Med.Chem.Lett., 42, 2021
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7OTV
 | | DNA-PKcs in complex with wortmannin | | 分子名称: | (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 | | 著者 | Liang, S, Thomas, S.E, Blundell, T.L. | | 登録日 | 2021-06-10 | | 公開日 | 2022-01-12 | | 最終更新日 | 2022-02-09 | | 実験手法 | ELECTRON MICROSCOPY (3.24 Å) | | 主引用文献 | 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 | | 分子名称: | 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 | | 著者 | Liang, S, Thomas, S.E, Blundell, T.L. | | 登録日 | 2021-06-10 | | 公開日 | 2022-01-12 | | 最終更新日 | 2022-02-09 | | 実験手法 | ELECTRON MICROSCOPY (2.99 Å) | | 主引用文献 | 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 | | 分子名称: | 8-(dibenzo[b,d]thiophen-4-yl)-2-(morpholin-4-yl)-4H-chromen-4-one, DNA-dependent protein kinase catalytic subunit,DNA-PKcs | | 著者 | Liang, S, Thomas, S.E, Blundell, T.L. | | 登録日 | 2021-06-10 | | 公開日 | 2022-01-12 | | 最終更新日 | 2022-02-09 | | 実験手法 | ELECTRON MICROSCOPY (3.33 Å) | | 主引用文献 | 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 | | 分子名称: | (~{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 | | 著者 | Liang, S, Thomas, S.E, Blundell, T.L. | | 登録日 | 2021-06-10 | | 公開日 | 2022-01-12 | | 最終更新日 | 2022-10-05 | | 実験手法 | ELECTRON MICROSCOPY (2.96 Å) | | 主引用文献 | 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 | | 分子名称: | DNA-dependent protein kinase catalytic subunit,DNA-PKcs, MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER | | 著者 | Liang, S, Thomas, S.E, Blundell, T.L. | | 登録日 | 2021-06-10 | | 公開日 | 2022-01-12 | | 最終更新日 | 2022-02-09 | | 実験手法 | ELECTRON MICROSCOPY (3.4 Å) | | 主引用文献 | Structural insights into inhibitor regulation of the DNA repair protein DNA-PKcs.
Nature, 601, 2022
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7POT
 | | PI3 kinase delta in complex with N-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxypyridin-3-yl]benzenesulfonamide | | 分子名称: | N-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-pyridin-3-yl]benzenesulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | 著者 | Rowland, P, Convery, M. | | 登録日 | 2021-09-09 | | 公開日 | 2021-09-29 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (2.391 Å) | | 主引用文献 | 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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7POR
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7POS
 | | PI3 kinase delta in complex with 5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-(5-{3-[4-(propan-2-yl)piperazin-1-yl]prop-1-yn-1-yl}pyridin-3-yl)pyridine-3-sulfonamide | | 分子名称: | 5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-~{N}-[5-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]pyridin-3-yl]pyridine-3-sulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | 著者 | Rowland, P, Convery, M. | | 登録日 | 2021-09-09 | | 公開日 | 2021-09-29 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (2.493 Å) | | 主引用文献 | 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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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 | | 分子名称: | 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 | | 著者 | Rowland, P, Convery, M. | | 登録日 | 2021-09-09 | | 公開日 | 2021-09-29 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (2.491 Å) | | 主引用文献 | 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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7PW8
 | | Human SMG1-8-9 kinase complex bound to AMPPNP | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, INOSITOL HEXAKISPHOSPHATE, MAGNESIUM ION, ... | | 著者 | Langer, L.M, Conti, E. | | 登録日 | 2021-10-06 | | 公開日 | 2021-12-01 | | 実験手法 | ELECTRON MICROSCOPY (2.82 Å) | | 主引用文献 | Cryo-EM reconstructions of inhibitor-bound SMG1 kinase reveal an autoinhibitory state dependent on SMG8.
Elife, 10, 2021
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7PW4
 | | Human SMG1-8-9 kinase complex bound to a SMG1 inhibitor | | 分子名称: | 1-[4-[4-[2-[[4-chloranyl-3-(diethylsulfamoyl)phenyl]amino]pyrimidin-4-yl]pyridin-2-yl]phenyl]-3-methyl-urea, ADENOSINE-5'-TRIPHOSPHATE, INOSITOL HEXAKISPHOSPHATE, ... | | 著者 | Langer, L.M, Conti, E. | | 登録日 | 2021-10-06 | | 公開日 | 2021-12-01 | | 実験手法 | ELECTRON MICROSCOPY (3.27 Å) | | 主引用文献 | Cryo-EM reconstructions of inhibitor-bound SMG1 kinase reveal an autoinhibitory state dependent on SMG8.
Elife, 10, 2021
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7PW9
 | | Human SMG1-9 kinase complex bound to AMPPNP | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, INOSITOL HEXAKISPHOSPHATE, MAGNESIUM ION, ... | | 著者 | Langer, L.M, Conti, E. | | 登録日 | 2021-10-06 | | 公開日 | 2021-12-01 | | 実験手法 | ELECTRON MICROSCOPY (3.12 Å) | | 主引用文献 | Cryo-EM reconstructions of inhibitor-bound SMG1 kinase reveal an autoinhibitory state dependent on SMG8.
Elife, 10, 2021
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