7D9P
 
 | | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 12 | | 分子名称: | (2S)-2-[[4-fluoranyl-1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | | 著者 | Liu, Q.F, Yin, W.C. | | 登録日 | 2020-10-14 | | 公開日 | 2021-08-25 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | | 主引用文献 | Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate.
J.Med.Chem., 64, 2021
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7D9O
 | | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 2 | | 分子名称: | (2R)-2-[[4-fluoranyl-1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | | 著者 | Liu, Q.F, Yin, W.C. | | 登録日 | 2020-10-14 | | 公開日 | 2021-08-25 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate.
J.Med.Chem., 64, 2021
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7D9Q
 | | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 7 | | 分子名称: | (2S)-2-[[4-fluoranyl-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | | 著者 | Liu, Q.F, Yin, W.C. | | 登録日 | 2020-10-14 | | 公開日 | 2021-08-25 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.66 Å) | | 主引用文献 | Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate.
J.Med.Chem., 64, 2021
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7CZJ
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7EBK
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7EBJ
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7CMW
 | | Complex structure of PARP1 catalytic domain with pamiparib | | 分子名称: | (2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one, GLYCEROL, Poly [ADP-ribose] polymerase 1 | | 著者 | Feng, Y.C, Peng, H, Hong, Y, Liu, Y. | | 登録日 | 2020-07-29 | | 公開日 | 2020-12-16 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Discovery of Pamiparib (BGB-290), a Potent and Selective Poly (ADP-ribose) Polymerase (PARP) Inhibitor in Clinical Development.
J.Med.Chem., 63, 2020
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7YSX
 | | Crystal structure of PDE4D complexed with licoisoflavone A | | 分子名称: | 1,2-ETHANEDIOL, 3-[3-(3-methylbut-2-enyl)-2,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one, MAGNESIUM ION, ... | | 著者 | Liu, J.Y, Li, M.J, Xu, Y.C. | | 登録日 | 2022-08-13 | | 公開日 | 2023-07-12 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Bioactive compounds from Huashi Baidu decoction possess both antiviral and anti-inflammatory effects against COVID-19.
Proc.Natl.Acad.Sci.USA, 120, 2023
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7YQF
 | | Crystal structure of PDE4D complexed with glycyrrhisoflavone | | 分子名称: | 1,2-ETHANEDIOL, 3-[3-(3-methylbut-2-enyl)-4,5-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one, MAGNESIUM ION, ... | | 著者 | Liu, J.Y, Li, M.J, Xu, Y.C. | | 登録日 | 2022-08-06 | | 公開日 | 2023-07-12 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | | 主引用文献 | Bioactive compounds from Huashi Baidu decoction possess both antiviral and anti-inflammatory effects against COVID-19.
Proc.Natl.Acad.Sci.USA, 120, 2023
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7EAV
 | | The X-ray crystallographic structure of glycogen debranching enzyme from Sulfolobus solfataricus STB09 | | 分子名称: | Glycogen debranching enzyme | | 著者 | Li, Z.F, Ban, X.F, Tian, Y.X, Li, C.M, Cheng, L, Hong, Y, Gu, Z.B. | | 登録日 | 2021-03-08 | | 公開日 | 2022-03-09 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.803 Å) | | 主引用文献 | The X-ray Crystallographic Structure of Debranching Enzyme from Sulfolobus solfataricus STB09
To Be Published
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7NS0
 | | Bacilladnavirus capsid structure | | 分子名称: | Capsid protein VP2 | | 著者 | Munke, A, Okamoto, K. | | 登録日 | 2021-03-05 | | 公開日 | 2022-07-20 | | 最終更新日 | 2024-07-10 | | 実験手法 | ELECTRON MICROSCOPY (2.4 Å) | | 主引用文献 | Primordial Capsid and Spooled ssDNA Genome Structures Unravel Ancestral Events of Eukaryotic Viruses.
Mbio, 13, 2022
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6WOK
 | | Crystal structure of estrogen receptor alpha in complex with receptor degrader 6 | | 分子名称: | (1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-beta-carboline, (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, Estrogen receptor | | 著者 | Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Wang, X, Labadie, S. | | 登録日 | 2020-04-24 | | 公開日 | 2020-07-01 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.309 Å) | | 主引用文献 | Discovery of GNE-149 as a Full Antagonist and Efficient Degrader of Estrogen Receptor alpha for ER+ Breast Cancer.
Acs Med.Chem.Lett., 11, 2020
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8JJ8
 | | Cryo-EM structure of the beta2AR-mBRIL/1b3 Fab/Glue complex with a partial agonist | | 分子名称: | Beta-2 adrenergic receptor,Soluble cytochrome b562, ~{N}-[5-[(1~{R})-2-[[(2~{R})-1-(4-methoxyphenyl)propan-2-yl]amino]-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methanamide | | 著者 | He, B.B, Zhong, Y.X, Guo, Q, Tao, Y.Y. | | 登録日 | 2023-05-29 | | 公開日 | 2023-09-06 | | 最終更新日 | 2024-01-03 | | 実験手法 | ELECTRON MICROSCOPY (3.2 Å) | | 主引用文献 | A method for structure determination of GPCRs in various states.
Nat.Chem.Biol., 20, 2024
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8JJL
 | | cryo-EM structure of the beta2-AR-mBRIL/1b3 Fab/Glue complex with a full agonist | | 分子名称: | Beta-2 adrenergic receptor,Soluble cytochrome b562, Olodaterol | | 著者 | He, B.B, Zhong, Y.X, Guo, Q, Tao, Y.Y. | | 登録日 | 2023-05-30 | | 公開日 | 2023-09-06 | | 最終更新日 | 2024-10-16 | | 実験手法 | ELECTRON MICROSCOPY (3.2 Å) | | 主引用文献 | A method for structure determination of GPCRs in various states.
Nat.Chem.Biol., 20, 2024
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8J7E
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8JJO
 | | Cryo-EM structure of the beta2AR-mBRIL/1b3 Fab/Glue complex with an antagonist | | 分子名称: | (2S)-1-[(1-methylethyl)amino]-3-(2-prop-2-en-1-ylphenoxy)propan-2-ol, Beta-2 adrenergic receptor,Beta-2 adrenergic receptor,Soluble cytochrome b562 | | 著者 | He, B.B, Zhong, Y.X, Guo, Q, Tao, Y.Y. | | 登録日 | 2023-05-31 | | 公開日 | 2023-09-06 | | 最終更新日 | 2024-01-03 | | 実験手法 | ELECTRON MICROSCOPY (3.4 Å) | | 主引用文献 | A method for structure determination of GPCRs in various states.
Nat.Chem.Biol., 20, 2024
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6DF6
 | | Crystal structure of estrogen receptor alpha in complex with receptor degrader 16ab | | 分子名称: | (8R)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol, Estrogen receptor, GLYCEROL | | 著者 | Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Ortwine, D.F, Nettles, K.W, Nwachukwu, J.C. | | 登録日 | 2018-05-14 | | 公開日 | 2019-02-20 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha.
Bioorg. Med. Chem. Lett., 29, 2019
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6DFN
 | | Crystal structure of estrogen receptor alpha in complex with receptor degrader 16aa | | 分子名称: | (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, (8S)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol, Estrogen receptor, ... | | 著者 | Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Ortwine, D.F, Nettles, K.W, Nwachukwu, J.C. | | 登録日 | 2018-05-15 | | 公開日 | 2019-02-20 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha.
Bioorg. Med. Chem. Lett., 29, 2019
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6BI6
 | | Solution NMR structure of uncharacterized protein YejG | | 分子名称: | Uncharacterized protein YejG | | 著者 | Mohanty, B, Finn, T.J, Macindoe, I, Zhong, J, Patrick, W.M, Mackay, J.P. | | 登録日 | 2017-11-01 | | 公開日 | 2018-11-07 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | The uncharacterized bacterial protein YejG has the same architecture as domain III of elongation factor G.
Proteins, 87, 2019
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2AX5
 | | Solution Structure of Urm1 from Saccharomyces Cerevisiae | | 分子名称: | Hypothetical 11.0 kDa protein in FAA3-MAS3 intergenic region | | 著者 | Xu, J, Huang, H, Zhang, J, Wu, J, Shi, Y. | | 登録日 | 2005-09-03 | | 公開日 | 2006-06-27 | | 最終更新日 | 2024-05-29 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Solution structure of Urm1 and its implications for the origin of protein modifiers.
Proc.Natl.Acad.Sci.Usa, 103, 2006
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2WHX
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5IME
 | | Crystal structure of P21-activated kinase 1 (PAK1) in complex with compound 9 | | 分子名称: | 8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1(2H)-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one, Serine/threonine-protein kinase PAK 1 | | 著者 | Li, D, Wang, W. | | 登録日 | 2016-03-06 | | 公開日 | 2016-05-25 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.217 Å) | | 主引用文献 | Chemically Diverse Group I p21-Activated Kinase (PAK) Inhibitors Impart Acute Cardiovascular Toxicity with a Narrow Therapeutic Window.
J.Med.Chem., 59, 2016
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8EXL
 | | Crystal structure of PI3K-alpha in complex with taselisib | | 分子名称: | 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 | | 著者 | 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. | | 登録日 | 2022-10-25 | | 公開日 | 2022-11-30 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.989 Å) | | 主引用文献 | Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
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8EXO
 | | Crystal structure of PI3K-alpha in complex with compound 19 | | 分子名称: | 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 | | 著者 | 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. | | 登録日 | 2022-10-25 | | 公開日 | 2022-11-30 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.46 Å) | | 主引用文献 | 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 | | 分子名称: | (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 | | 著者 | 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. | | 登録日 | 2022-10-25 | | 公開日 | 2022-11-30 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.68 Å) | | 主引用文献 | Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
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