3TJP
 
 | | Crystal Structure of PI3K gamma with N6-(3,4-dimethoxyphenyl)-2-morpholino-[4,5'-bipyrimidine]-2',6-diamine | | 分子名称: | 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 | | 著者 | Knapp, M.S, Elling, R.A, Ornelas, E. | | 登録日 | 2011-08-24 | | 公開日 | 2012-08-29 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | 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
|
|
3P2B
 | | Crystal Structure of PI3K gamma with 3-(2-morpholino-6-(pyridin-3-ylamino)pyrimidin-4-yl)phenol | | 分子名称: | 3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | 著者 | Knapp, M.S, Elling, R.A, Ornelas, E. | | 登録日 | 2010-10-01 | | 公開日 | 2011-08-17 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Identification and structure-activity relationship of 2-morpholino 6-(3-hydroxyphenyl) pyrimidines, a class of potent and selective PI3 kinase inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
|
|
4PH4
 | | The crystal structure of Human VPS34 in complex with PIK-III | | 分子名称: | 4'-(cyclopropylmethyl)-N~2~-(pyridin-4-yl)-4,5'-bipyrimidine-2,2'-diamine, GLYCEROL, Phosphatidylinositol 3-kinase catalytic subunit type 3 | | 著者 | Knapp, M.S, Elling, R.A. | | 登録日 | 2014-05-04 | | 公開日 | 2014-10-29 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Selective VPS34 inhibitor blocks autophagy and uncovers a role for NCOA4 in ferritin degradation and iron homeostasis in vivo.
Nat.Cell Biol., 16, 2014
|
|
4ZOP
 | | Co-crystal Structure of Lipid Kinase PI3K alpha with a selective phosphatidylinositol-3 kinase alpha inhibitor | | 分子名称: | (2S,3R)-N~1~-(8-tert-butyl-4,5-dihydro[1,3]thiazolo[4,5-h]quinazolin-2-yl)-3-methylpyrrolidine-1,2-dicarboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Knapp, M.S, Elling, R.A. | | 登録日 | 2015-05-06 | | 公開日 | 2016-05-18 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.62 Å) | | 主引用文献 | Co-crystal Structure of the Lipid Kinase PI3K alpha with a selective phosphatidylinositol-3 kinase alpha inhibitorCo-crystal Structure of the Lipid Kinase PI3K alpha with a selective phosphatidylinositol-3 kinase alpha inhibitor
To Be Published
|
|
4KZ0
 | | Structure of PI3K gamma with Imidazopyridine inhibitors | | 分子名称: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, methyl 2-(acetylamino)-1,3-benzothiazole-6-carboxylate | | 著者 | Knapp, M.S, Elling, R.A. | | 登録日 | 2013-05-29 | | 公開日 | 2013-07-17 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.87 Å) | | 主引用文献 | Structure guided optimization of a fragment hit to imidazopyridine inhibitors of PI3K.
Bioorg.Med.Chem.Lett., 23, 2013
|
|
4KZC
 | | Structure of PI3K gamma with Imidazopyridine inhibitors | | 分子名称: | N-{6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl}acetamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | 著者 | Knapp, M.S, Elling, E.A. | | 登録日 | 2013-05-29 | | 公開日 | 2013-07-17 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (3.25 Å) | | 主引用文献 | Structure guided optimization of a fragment hit to imidazopyridine inhibitors of PI3K.
Bioorg.Med.Chem.Lett., 23, 2013
|
|
5FI4
 | | Discovery of imidazo[1,2-a]-pyridine inhibitors of pan-PI3 kinases that are efficacious in a mouse xenograft model | | 分子名称: | GLYCEROL, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... | | 著者 | Elling, R.A, Knapp, M.S, Han, W, Daniel, L.M, Xy, Y, Burger, M.T, Ni, Z, Smith, A, Lan, J, Williams, T, Verhagen, J, Huh, K, Merritt, H, Chan, J, Kaufman, S, Voliva, C.F, Pecchi, S. | | 登録日 | 2015-12-22 | | 公開日 | 2016-02-03 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Discovery of imidazo[1,2-a]-pyridine inhibitors of pan-PI3 kinases that are efficacious in a mouse xenograft model.
Bioorg.Med.Chem.Lett., 26, 2016
|
|
4WAF
 | | Crystal Structure of a novel tetrahydropyrazolo[1,5-a]pyrazine in an engineered PI3K alpha | | 分子名称: | N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Knapp, M.S, Elling, R.A. | | 登録日 | 2014-08-29 | | 公開日 | 2014-12-31 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.39 Å) | | 主引用文献 | Structure-Based Drug Design of Novel Potent and Selective Tetrahydropyrazolo[1,5-a]pyrazines as ATR Inhibitors.
Acs Med.Chem.Lett., 6, 2015
|
|
8SK4
 | |
8SKH
 | | Co-structure of SARS-CoV-2 (COVID-19 with covalent pyrazoline based inhibitors | | 分子名称: | 2-chloro-1-[(4R,5R)-3,4,5-triphenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one, 3C-like proteinase nsp5 | | 著者 | Knapp, M.S, Ornelas, E. | | 登録日 | 2023-04-19 | | 公開日 | 2023-06-07 | | 最終更新日 | 2023-06-14 | | 実験手法 | X-RAY DIFFRACTION (1.882 Å) | | 主引用文献 | Discovery of Potent Pyrazoline-Based Covalent SARS-CoV-2 Main Protease Inhibitors.
Chembiochem, 24, 2023
|
|
8SBJ
 | | Co-structure Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform complexed with brain penetrant inhibitors | | 分子名称: | (2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-3-yl)-3H-imidazo[4,5-b]pyridine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Knapp, M.S, Elling, R.A, Tang, J. | | 登録日 | 2023-04-03 | | 公開日 | 2023-07-19 | | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | | 主引用文献 | Identification of Brain-Penetrant ATP-Competitive mTOR Inhibitors for CNS Syndromes.
J.Med.Chem., 66, 2023
|
|
8SBC
 | | Co-structure of Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform and brain penetrant inhibitors | | 分子名称: | (2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(pyridin-2-yl)-1H-imidazo[4,5-b]pyridine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... | | 著者 | Knapp, M.S, Elling, R.A, Tang, J. | | 登録日 | 2023-04-03 | | 公開日 | 2023-07-19 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Identification of Brain-Penetrant ATP-Competitive mTOR Inhibitors for CNS Syndromes.
J.Med.Chem., 66, 2023
|
|
4TOT
 | |
7TZ7
 | | PI3K alpha in complex with an inhibitor | | 分子名称: | (4S,5R)-3-[2'-amino-2-(morpholin-4-yl)-4'-(trifluoromethyl)[4,5'-bipyrimidin]-6-yl]-4-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one, Isoform 3 of Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Knapp, M.S, Tang, J. | | 登録日 | 2022-02-15 | | 公開日 | 2022-05-18 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | | 主引用文献 | Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor.
J.Med.Chem., 65, 2022
|
|
6NEW
 | |
6NF1
 | |
6NFA
 | |
6UE5
 | | Crystal structure of full-length human DCAF15-DDB1-deltaPBP-DDA1-RBM39 in complex with 4-(aminomethyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzenesulfonamide | | 分子名称: | 4-(aminomethyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide, DDB1- and CUL4-associated factor 15, DET1- and DDB1-associated protein 1, ... | | 著者 | Knapp, M.S, Shu, W, Xie, L, Bussiere, D.E. | | 登録日 | 2019-09-20 | | 公開日 | 2019-12-18 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | | 主引用文献 | Structural basis of indisulam-mediated RBM39 recruitment to DCAF15 E3 ligase complex.
Nat.Chem.Biol., 16, 2020
|
|
5ITD
 | | Crystal structure of PI3K alpha with PI3K delta inhibitor | | 分子名称: | 5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Knapp, M.S, Elling, R.A. | | 登録日 | 2016-03-16 | | 公開日 | 2016-09-07 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (3.02 Å) | | 主引用文献 | Discovery and Pharmacological Characterization of Novel Quinazoline-Based PI3K Delta-Selective Inhibitors.
Acs Med.Chem.Lett., 7, 2016
|
|
5UL1
 | | The co-structure of 3-amino-6-(4-((1-(dimethylamino)propan-2-yl)sulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide and a rationally designed PI3K-alpha mutant that mimics ATR | | 分子名称: | 3-amino-6-(4-{[(2S)-1-(dimethylamino)propan-2-yl]sulfonyl}phenyl)-N-phenylpyrazine-2-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Knapp, M.S, Elling, R.A, Mamo, M. | | 登録日 | 2017-01-23 | | 公開日 | 2017-05-10 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Rationally Designed PI3K alpha Mutants to Mimic ATR and Their Use to Understand Binding Specificity of ATR Inhibitors.
J. Mol. Biol., 429, 2017
|
|
5UKJ
 | | The co-structure of N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3- b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5- a]pyrazin-3-yl]benzenesulfonamide and a rationally designed PI3K-alpha mutant that mimics ATR | | 分子名称: | N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Knapp, M.S, Elling, R.A, Mamo, M. | | 登録日 | 2017-01-23 | | 公開日 | 2017-05-10 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Rationally Designed PI3K alpha Mutants to Mimic ATR and Their Use to Understand Binding Specificity of ATR Inhibitors.
J. Mol. Biol., 429, 2017
|
|
5UK8
 | | The co-structure of (R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine and a rationally designed PI3K-alpha mutant that mimics ATR | | 分子名称: | (R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Knapp, M.S, Mamo, M, Elling, R.A. | | 登録日 | 2017-01-20 | | 公開日 | 2017-06-14 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Rationally Designed PI3K alpha Mutants to Mimic ATR and Their Use to Understand Binding Specificity of ATR Inhibitors.
J. Mol. Biol., 429, 2017
|
|
4JPS
 | | Co-crystal Structures of the Lipid Kinase PI3K alpha with Pan and Isoform Selective Inhibitors | | 分子名称: | (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, ... | | 著者 | Knapp, M.S, Elling, R.A. | | 登録日 | 2013-03-19 | | 公開日 | 2014-04-02 | | 最終更新日 | 2022-10-12 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Discovery of NVP-BYL719 a potent and selective phosphatidylinositol-3 kinase alpha inhibitor selected for clinical evaluation.
Bioorg.Med.Chem.Lett., 23, 2013
|
|
3SD5
 | | Crystal Structure of PI3K gamma with 5-(2,4-dimorpholinopyrimidin-6-yl)-4-(trifluoromethyl)pyridin-2-amine | | 分子名称: | 5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | 著者 | Knapp, M.S, Elling, R.A. | | 登録日 | 2011-06-08 | | 公開日 | 2012-01-04 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Identification and Characterization of NVP-BKM120, an Orally Available Pan-Class I PI3-Kinase Inhibitor.
Mol.Cancer Ther., 11, 2012
|
|
5KN7
 | | Lipid A secondary acyltransferase LpxM from Acinetobacter baumannii | | 分子名称: | DODECYL-BETA-D-MALTOSIDE, GLYCEROL, Lipid A biosynthesis lauroyl acyltransferase, ... | | 著者 | Dovala, D.L, Hu, Q, Metzger IV, L.E. | | 登録日 | 2016-06-27 | | 公開日 | 2016-09-28 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | Structure-guided enzymology of the lipid A acyltransferase LpxM reveals a dual activity mechanism.
Proc.Natl.Acad.Sci.USA, 113, 2016
|
|
