3HVK
 
 | | Rat catechol O-methyltransferase in complex with a catechol-type, purine-containing bisubstrate inhibitor - humanized form | | 分子名称: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ... | | 著者 | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | 登録日 | 2009-06-16 | | 公開日 | 2009-10-13 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Molecular recognition at the active site of catechol-o-methyltransferase: energetically favorable replacement of a water molecule imported by a bisubstrate inhibitor.
Angew.Chem.Int.Ed.Engl., 48, 2009
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6QO8
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8BP8
 | | SPA of Trypsin untreated Rotavirus TLP spike | | 分子名称: | CALCIUM ION, Inner capsid protein VP2, Intermediate capsid protein VP6, ... | | 著者 | Shah, P.N.M, Stuart, D.I. | | 登録日 | 2022-11-16 | | 公開日 | 2023-04-05 | | 最終更新日 | 2023-04-26 | | 実験手法 | ELECTRON MICROSCOPY (2.7 Å) | | 主引用文献 | Characterization of the rotavirus assembly pathway in situ using cryoelectron tomography.
Cell Host Microbe, 31, 2023
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8AAU
 | | LIM Domain Kinase 1 (LIMK1) bound to LIMKi3 | | 分子名称: | 1,2-ETHANEDIOL, LIM domain kinase 1, MAGNESIUM ION, ... | | 著者 | Mathea, S, Salah, E, Hanke, T, Knapp, S. | | 登録日 | 2022-07-03 | | 公開日 | 2022-08-10 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | | 主引用文献 | Development and Characterization of Type I, Type II, and Type III LIM-Kinase Chemical Probes.
J.Med.Chem., 65, 2022
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8ADL
 | | Cryo-EM structure of the SEA complex | | 分子名称: | Maintenance of telomere capping protein 5, Nitrogen permease regulator 2, Nitrogen permease regulator 3, ... | | 著者 | Tafur, L, Loewith, R. | | 登録日 | 2022-07-08 | | 公開日 | 2022-11-02 | | 最終更新日 | 2024-07-24 | | 実験手法 | ELECTRON MICROSCOPY (2.95 Å) | | 主引用文献 | Cryo-EM structure of the SEA complex.
Nature, 611, 2022
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6QT0
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6QO9
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8A2B
 | | EGFR kinase domain (L858R/V948R) in complex with 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-1-oxo-4-(trifluoromethyl)isoindolin-2-yl]-N-thiazol-2-yl-acetamide | | 分子名称: | (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxidanylidene-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)ethanamide, Epidermal growth factor receptor | | 著者 | Kuglstatter, A, Ehler, A. | | 登録日 | 2022-06-03 | | 公開日 | 2022-10-19 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | Discovery of Novel Allosteric EGFR L858R Inhibitors for the Treatment of Non-Small-Cell Lung Cancer as a Single Agent or in Combination with Osimertinib.
J.Med.Chem., 65, 2022
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6QTJ
 | | Crystal structure of human CDK8/CYCC in complex with BI 919811 | | 分子名称: | Cyclin-C, Cyclin-dependent kinase 8, ~{N},~{N}-dimethyl-2-[4-[4-(2,6-naphthyridin-4-yl)phenyl]pyrazol-1-yl]ethanamide | | 著者 | Boettcher, J. | | 登録日 | 2019-02-25 | | 公開日 | 2020-03-18 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | | 主引用文献 | Selective and Potent CDK8/19 Inhibitors Enhance NK-Cell Activity and Promote Tumor Surveillance.
Mol.Cancer Ther., 19, 2020
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8A2A
 | | EGFR kinase domain in complex with 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-1-oxo-4-(trifluoromethyl)isoindolin-2-yl]-N-thiazol-2-yl-acetamide (form 2) | | 分子名称: | (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxidanylidene-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)ethanamide, Epidermal growth factor receptor, SULFATE ION | | 著者 | Kuglstatter, A, Ehler, A. | | 登録日 | 2022-06-03 | | 公開日 | 2022-10-19 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | | 主引用文献 | Discovery of Novel Allosteric EGFR L858R Inhibitors for the Treatment of Non-Small-Cell Lung Cancer as a Single Agent or in Combination with Osimertinib.
J.Med.Chem., 65, 2022
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3ICO
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6QUG
 | | GHK tagged MBP-Nup98(1-29) | | 分子名称: | COPPER (II) ION, Maltodextrin-binding protein,Nucleoporin, putative, ... | | 著者 | Huyton, T, Gorlich, D. | | 登録日 | 2019-02-27 | | 公開日 | 2020-05-27 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | The copper(II)-binding tripeptide GHK, a valuable crystallization and phasing tag for macromolecular crystallography.
Acta Crystallogr D Struct Biol, 76, 2020
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8A27
 | | EGFR kinase domain in complex with 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-1-oxo-4-(trifluoromethyl)isoindolin-2-yl]-N-thiazol-2-yl-acetamide | | 分子名称: | (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxidanylidene-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)ethanamide, 1,2-ETHANEDIOL, Epidermal growth factor receptor, ... | | 著者 | Kuglstatter, A, Ehler, A. | | 登録日 | 2022-06-02 | | 公開日 | 2022-10-19 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.07 Å) | | 主引用文献 | Discovery of Novel Allosteric EGFR L858R Inhibitors for the Treatment of Non-Small-Cell Lung Cancer as a Single Agent or in Combination with Osimertinib.
J.Med.Chem., 65, 2022
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6QVD
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2VZR
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8CDK
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8A2D
 | | EGFR kinase domain (L858R/V948R) in complex with 2-[4-(difluoromethyl)-6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-7-methyl-indazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-thiazol-2-yl-acetamide | | 分子名称: | (2R)-2-[4-[bis(fluoranyl)methyl]-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methyl-indazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)ethanamide, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | 著者 | Kuglstatter, A, Ehler, A. | | 登録日 | 2022-06-03 | | 公開日 | 2022-10-19 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.11 Å) | | 主引用文献 | Discovery of Novel Allosteric EGFR L858R Inhibitors for the Treatment of Non-Small-Cell Lung Cancer as a Single Agent or in Combination with Osimertinib.
J.Med.Chem., 65, 2022
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8A59
 | | C-type lectin-like domain (CTLD) and Sushi-like domain of human CD93 | | 分子名称: | Complement component C1q receptor, GLYCEROL, SULFATE ION | | 著者 | Tassone, G, Barbera, S, Raucci, L, Orlandini, M, Pozzi, C. | | 登録日 | 2022-06-14 | | 公開日 | 2022-11-02 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | | 主引用文献 | Dimerization of the C-type lectin-like receptor CD93 promotes its binding to Multimerin-2 in endothelial cells.
Int.J.Biol.Macromol., 224, 2023
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8CDJ
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7UDV
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7Z77
 | | Crystal structure of compound 6 in complex with the bromodomain of human SMARCA2 and pVHL:ElonginC:ElonginB | | 分子名称: | (2~{S},4~{R})-~{N}-[(1~{S})-4-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | 著者 | Bader, G, Boettcher, J, Wolkerstorfer, B. | | 登録日 | 2022-03-15 | | 公開日 | 2022-09-14 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | A selective and orally bioavailable VHL-recruiting PROTAC achieves SMARCA2 degradation in vivo.
Nat Commun, 13, 2022
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7UDZ
 | | Designed pentameric proton channel LQLL | | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, De novo designed pentameric proton channel LQLL | | 著者 | Kratochvil, H.T, Thomaston, J.L, Mravic, M, Nicoludis, J.M, Liu, L, DeGrado, W.F. | | 登録日 | 2022-03-20 | | 公開日 | 2022-04-06 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | | 主引用文献 | Transient water wires mediate selective proton transport in designed channel proteins.
Nat.Chem., 15, 2023
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6FGQ
 | | Ligand complex of RORg LBD | | 分子名称: | Nuclear receptor ROR-gamma, methyl 4-[[3-[5-[2-(4-ethylsulfonylphenyl)ethanoylamino]thiophen-3-yl]pyridin-2-yl]oxymethyl]benzoate | | 著者 | Xue, Y, Aagaard, A, Narjes, F. | | 登録日 | 2018-01-11 | | 公開日 | 2018-08-22 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.37 Å) | | 主引用文献 | Potent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design.
J. Med. Chem., 61, 2018
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7UDW
 | | Designed pentameric proton channel QQLL | | 分子名称: | De novo designed pentameric proton channel QQLL | | 著者 | Kratochvil, H.T, Thomaston, J.L, Mravic, M, Nicoludis, J, Liu, L, DeGrado, W.F. | | 登録日 | 2022-03-20 | | 公開日 | 2022-04-06 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Transient water wires mediate selective proton transport in designed channel proteins.
Nat.Chem., 15, 2023
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7UDY
 | | Designed pentameric channel QLLL | | 分子名称: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, Designed channel QLLL | | 著者 | Kratochvil, H.T, Thomaston, J.L, Liu, L, DeGrado, W.F. | | 登録日 | 2022-03-20 | | 公開日 | 2022-04-06 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Transient water wires mediate selective proton transport in designed channel proteins.
Nat.Chem., 15, 2023
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