5SPG
 
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5SPB
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894404 - (R,R) and (S,S) isomers | | 分子名称: | (1R,2R)-4-hydroxy-1-[4-(phenylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-[4-(phenylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 | | 著者 | Correy, G.J, Fraser, J.S. | | 登録日 | 2022-06-09 | | 公開日 | 2022-07-13 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
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5SPI
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4574659604 - (R,R) and (S,S) isomers | | 分子名称: | (1R,2R)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 | | 著者 | Correy, G.J, Fraser, J.S. | | 登録日 | 2022-06-09 | | 公開日 | 2022-07-13 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
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5SOL
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5SPH
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5SPK
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5SPL
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5SPJ
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5SPN
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7F18
 | | Crystal Structure of a mutant of acid phosphatase from Pseudomonas aeruginosa (Q57H/W58P/D135R) | | 分子名称: | Acid phosphatase | | 著者 | Xu, X, Hou, X.D, Song, W, Yin, D.J, Rao, Y.J, Liu, L.M. | | 登録日 | 2021-06-08 | | 公開日 | 2021-10-27 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (3.3 Å) | | 主引用文献 | Local Electric Field Modulated Reactivity of Pseudomonas aeruginosa Acid Phosphatase for Enhancing Phosphorylation of l-Ascorbic Acid
Acs Catalysis, 11, 2021
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4DK5
 | | Crystal structure of human PI3K-gamma in complex with a pyridyl-triazine inhibitor | | 分子名称: | 4-(2-[(6-methoxypyridin-3-yl)amino]-5-{[4-(methylsulfonyl)piperazin-1-yl]methyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | 著者 | Whittington, D.A, Tang, J, Yakowec, P. | | 登録日 | 2012-02-03 | | 公開日 | 2012-05-16 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.95 Å) | | 主引用文献 | Structure-based design of a novel series of potent, selective inhibitors of the class I phosphatidylinositol 3-kinases.
J.Med.Chem., 55, 2012
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8W9B
 | | CryoEM structure of human PI3K-alpha (P85/P110-H1047R) with QR-8557 binding at an allosteric site | | 分子名称: | 1-[(1S)-1-(5-fluoranyl-3-methyl-1-benzofuran-2-yl)-2-methyl-propyl]-3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)urea, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Huang, X, Ren, X, Zhong, W. | | 登録日 | 2023-09-05 | | 公開日 | 2024-04-17 | | 最終更新日 | 2024-05-08 | | 実験手法 | ELECTRON MICROSCOPY (3 Å) | | 主引用文献 | Cryo-EM structures reveal two allosteric inhibition modes of PI3K alpha H1047R involving a re-shaping of the activation loop.
Structure, 2024
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8WE7
 | | Human L-type voltage-gated calcium channel Cav1.2 in the presence of calciseptine at 3.2 Angstrom resolution | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Gao, S, Yao, X, Yan, N. | | 登録日 | 2023-09-17 | | 公開日 | 2023-12-06 | | 実験手法 | ELECTRON MICROSCOPY (3.2 Å) | | 主引用文献 | Structural basis for human Ca v 1.2 inhibition by multiple drugs and the neurotoxin calciseptine.
Cell, 186, 2023
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8Y66
 | | Cryo-EM structure of human urate transporter GLUT9 bound to inhibitor apigenin | | 分子名称: | 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one, Solute carrier family 2, facilitated glucose transporter member 9 | | 著者 | Pan, X.J, Shen, Z.L, Xu, L, Huang, G.X.Y. | | 登録日 | 2024-02-01 | | 公開日 | 2024-06-19 | | 実験手法 | ELECTRON MICROSCOPY (3.28 Å) | | 主引用文献 | Structural basis for urate recognition and apigenin inhibition of human GLUT9.
Nat Commun, 15, 2024
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8WE6
 | | Human L-type voltage-gated calcium channel Cav1.2 at 2.9 Angstrom resolution | | 分子名称: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Gao, S, Yao, X, Yan, N. | | 登録日 | 2023-09-17 | | 公開日 | 2023-12-06 | | 実験手法 | ELECTRON MICROSCOPY (2.9 Å) | | 主引用文献 | Structural basis for human Ca v 1.2 inhibition by multiple drugs and the neurotoxin calciseptine.
Cell, 186, 2023
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8WEA
 | | Human L-type voltage-gated calcium channel Cav1.2 (Class II) in the presence of pinaverium at 3.2 Angstrom resolution | | 分子名称: | (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Gao, S, Yao, X, Fan, X, Yan, N. | | 登録日 | 2023-09-17 | | 公開日 | 2023-12-06 | | 実験手法 | ELECTRON MICROSCOPY (3.2 Å) | | 主引用文献 | Structural basis for human Ca v 1.2 inhibition by multiple drugs and the neurotoxin calciseptine.
Cell, 186, 2023
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8WE8
 | | Human L-type voltage-gated calcium channel Cav1.2 in the presence of calciseptine, amlodipine and pinaverium at 2.9 Angstrom resolution | | 分子名称: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Gao, S, Yao, X, Yan, N. | | 登録日 | 2023-09-17 | | 公開日 | 2023-12-06 | | 実験手法 | ELECTRON MICROSCOPY (2.9 Å) | | 主引用文献 | Structural basis for human Ca v 1.2 inhibition by multiple drugs and the neurotoxin calciseptine.
Cell, 186, 2023
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8WE9
 | | Human L-type voltage-gated calcium channel Cav1.2 (Class I) in the presence of pinaverium at 3.0 Angstrom resolution | | 分子名称: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Gao, S, Yao, X, Fan, X, Yan, N. | | 登録日 | 2023-09-17 | | 公開日 | 2023-12-06 | | 実験手法 | ELECTRON MICROSCOPY (3 Å) | | 主引用文献 | Structural basis for human Ca v 1.2 inhibition by multiple drugs and the neurotoxin calciseptine.
Cell, 186, 2023
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8Y65
 | | Cryo-EM structure of human urate transporter GLUT9 bound to substrate urate | | 分子名称: | Solute carrier family 2, facilitated glucose transporter member 9, URIC ACID | | 著者 | Pan, X.J, Shen, Z.L, Xu, L, Huang, G.X.Y. | | 登録日 | 2024-02-01 | | 公開日 | 2024-06-19 | | 実験手法 | ELECTRON MICROSCOPY (3.51 Å) | | 主引用文献 | Structural basis for urate recognition and apigenin inhibition of human GLUT9.
Nat Commun, 15, 2024
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8WIU
 | | Bromodomain and Extra-terminal Domain (BET) BRD4 | | 分子名称: | 7-[5-[1-(cyclopropylmethyl)-3,5-dimethyl-pyrazol-4-yl]pyridin-3-yl]-1~{H}-imidazo[4,5-b]pyridine, Isoform C of Bromodomain-containing protein 4 | | 著者 | Cao, D, Zhiyan, D, Xiong, B. | | 登録日 | 2023-09-25 | | 公開日 | 2024-01-03 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Discovery of a brain-permeable bromodomain and extra terminal domain (BET) inhibitor with selectivity for BD1 for the treatment of multiple sclerosis.
Eur.J.Med.Chem., 265, 2023
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8W9A
 | | CryoEM structure of human PI3K-alpha (P85/P110-H1047R) with QR-7909 binding at an allosteric site | | 分子名称: | 6-chloranyl-3-[[(1R)-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxidanylidene-quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Huang, X, Ren, X, Zhong, W. | | 登録日 | 2023-09-05 | | 公開日 | 2024-04-17 | | 最終更新日 | 2024-05-08 | | 実験手法 | ELECTRON MICROSCOPY (2.7 Å) | | 主引用文献 | Cryo-EM structures reveal two allosteric inhibition modes of PI3K alpha H1047R involving a re-shaping of the activation loop.
Structure, 2024
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8FHS
 | | Human L-type voltage-gated calcium channel Cav1.2 in the presence of amiodarone and sofosbuvir at 3.3 Angstrom resolution | | 分子名称: | (2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Gao, S, Yao, X, Yan, N. | | 登録日 | 2022-12-15 | | 公開日 | 2023-12-13 | | 実験手法 | ELECTRON MICROSCOPY (3.3 Å) | | 主引用文献 | Structural basis for human Ca v 1.2 inhibition by multiple drugs and the neurotoxin calciseptine.
Cell, 186, 2023
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6B9M
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7EK6
 | | Structure of viral peptides IPB19/N52 | | 分子名称: | Spike protein S2 | | 著者 | Yu, D, Qin, B, Cui, S, He, Y. | | 登録日 | 2021-04-04 | | 公開日 | 2021-06-09 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.243 Å) | | 主引用文献 | Structure-based design and characterization of novel fusion-inhibitory lipopeptides against SARS-CoV-2 and emerging variants.
Emerg Microbes Infect, 10, 2021
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7XQE
 | | Crystal Structure of human RORgamma (C455E) LBD in complex with compound XY039 | | 分子名称: | 2,4-difluoro-N-(1-((4-(trifluoromethyl)benzyl)sulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)benzenesulfonamide, ETHANOL, GLYCEROL, ... | | 著者 | Wu, X, Li, C, Zhang, Y, Xu, Y. | | 登録日 | 2022-05-07 | | 公開日 | 2023-05-31 | | 最終更新日 | 2024-06-12 | | 実験手法 | X-RAY DIFFRACTION (2.57 Å) | | 主引用文献 | Discovery and pharmacological characterization of 1,2,3,4-tetrahydroquinoline derivatives as ROR gamma inverse agonists against prostate cancer.
Acta Pharmacol.Sin., 2024
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