4L3Q
 
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9GL7
 | | EGFR Exon20 insertion mutant NPG bound with (S)-3-((3-chloro-2-methoxyphenyl)amino)-2-(3-((tetrahydrofuran-2-yl)methoxy)pyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one | | 分子名称: | 3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[[(2S)-oxolan-2-yl]methoxy]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one, Epidermal growth factor receptor | | 著者 | Hilbert, B.J, Brooijmans, N, Milgram, B.C, Pagliarini, R.A. | | 登録日 | 2024-08-27 | | 公開日 | 2025-05-14 | | 最終更新日 | 2025-06-11 | | 実験手法 | X-RAY DIFFRACTION (1.878 Å) | | 主引用文献 | STX-721, a Covalent EGFR/HER2 Exon 20 Inhibitor, Utilizes Exon 20-Mutant Dynamic Protein States and Achieves Unique Mutant Selectivity Across Human Cancer Models.
Clin.Cancer Res., 2025
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9GL8
 | | EGFR Exon20 insertion mutant NPG bound with STX-721 | | 分子名称: | (2R,3S)-3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-2-methyl-pyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,2,3,5,6,7-hexahydropyrrolo[3,2-c]pyridin-4-one, 1,2-ETHANEDIOL, Epidermal growth factor receptor, ... | | 著者 | Hilbert, B.J, Brooijmans, N, Milgram, B.C, Pagliarini, R.A. | | 登録日 | 2024-08-27 | | 公開日 | 2025-05-14 | | 最終更新日 | 2025-06-11 | | 実験手法 | X-RAY DIFFRACTION (1.632 Å) | | 主引用文献 | STX-721, a Covalent EGFR/HER2 Exon 20 Inhibitor, Utilizes Exon 20-Mutant Dynamic Protein States and Achieves Unique Mutant Selectivity Across Human Cancer Models.
Clin.Cancer Res., 2025
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9GL9
 | | Wild-type EGFR bound with STX-721 | | 分子名称: | (2R,3S)-3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-2-methyl-pyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,2,3,5,6,7-hexahydropyrrolo[3,2-c]pyridin-4-one, CHLORIDE ION, Epidermal growth factor receptor | | 著者 | Hilbert, B.J, Brooijmans, N, Milgram, B.C, Pagliarini, R.A. | | 登録日 | 2024-08-27 | | 公開日 | 2025-05-14 | | 最終更新日 | 2025-06-11 | | 実験手法 | X-RAY DIFFRACTION (2.147 Å) | | 主引用文献 | STX-721, a Covalent EGFR/HER2 Exon 20 Inhibitor, Utilizes Exon 20-Mutant Dynamic Protein States and Achieves Unique Mutant Selectivity Across Human Cancer Models.
Clin.Cancer Res., 2025
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9FQS
 | | EGFR Exon20 insertion mutant NPG bound with Compound 39 | | 分子名称: | 1,2-ETHANEDIOL, 3-[(3-fluoranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2R)-1-propanoylpyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one, Epidermal growth factor receptor | | 著者 | Hilbert, B.J, Brooijmans, N, Milgram, B.C, Pagliarini, R.A. | | 登録日 | 2024-06-17 | | 公開日 | 2025-01-29 | | 最終更新日 | 2025-02-26 | | 実験手法 | X-RAY DIFFRACTION (1.783 Å) | | 主引用文献 | Discovery of STX-721, a Covalent, Potent, and Highly Mutant-Selective EGFR/HER2 Exon20 Insertion Inhibitor for the Treatment of Non-Small Cell Lung Cancer.
J.Med.Chem., 68, 2025
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9FRD
 | | Wildtype EGFR bound with Compound 23 | | 分子名称: | (7~{S})-3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-(3-fluoranylpyridin-4-yl)-7-(2-methoxyethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, CHLORIDE ION, ... | | 著者 | Pagliarini, A.R, Milgram, B.C, Borrelli, D.R, OHearn, E, Huff, M.R, Ladd, B, Brooijmans, N, Henderson, J.A, Hilbert, B.J, Wang, W, Ito, T. | | 登録日 | 2024-06-18 | | 公開日 | 2025-01-29 | | 最終更新日 | 2025-02-26 | | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | | 主引用文献 | Discovery of STX-721, a Covalent, Potent, and Highly Mutant-Selective EGFR/HER2 Exon20 Insertion Inhibitor for the Treatment of Non-Small Cell Lung Cancer.
J.Med.Chem., 68, 2025
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9FQP
 | | EGFR Exon20 insertion mutant NPG bound with Compound 23 | | 分子名称: | (7~{S})-3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-(3-fluoranylpyridin-4-yl)-7-(2-methoxyethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one, Epidermal growth factor receptor | | 著者 | Hilbert, B.J, Brooijmans, N, Milgram, B.C, Pagliarini, R.A. | | 登録日 | 2024-06-17 | | 公開日 | 2025-01-29 | | 最終更新日 | 2025-02-26 | | 実験手法 | X-RAY DIFFRACTION (2.495 Å) | | 主引用文献 | Discovery of STX-721, a Covalent, Potent, and Highly Mutant-Selective EGFR/HER2 Exon20 Insertion Inhibitor for the Treatment of Non-Small Cell Lung Cancer.
J.Med.Chem., 68, 2025
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4N4V
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4N3R
 | | Co-crystal structure of tankyrase 1 with compound 2 (5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide) | | 分子名称: | 5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide, Tankyrase-1, ZINC ION | | 著者 | Huang, X. | | 登録日 | 2013-10-07 | | 公開日 | 2013-12-11 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Structure-based design of 2-aminopyridine oxazolidinones as potent and selective tankyrase inhibitors.
ACS Med Chem Lett, 4, 2013
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6GJG
 | | Plasmodium falciparum dihydroorotate dehydrogenase DHODH in complex with 3,6-dimethyl-N-(4-(trifluoromethyl)phenyl)-(1,2)oxazolo(5,4-d)pyrimidin-4-amine | | 分子名称: | 3,6-dimethyl-~{N}-[4-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | | 著者 | Rowland, P. | | 登録日 | 2018-05-16 | | 公開日 | 2018-09-19 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | Isoxazolopyrimidine-Based Inhibitors ofPlasmodium falciparumDihydroorotate Dehydrogenase with Antimalarial Activity.
ACS Omega, 3, 2018
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4N4T
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7ONO
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7ONY
 | | Crystal structure of PBP3 from P. aeruginosa | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Freischem, S, Grimm, I, Weiergraeber, O.H. | | 登録日 | 2021-05-26 | | 公開日 | 2021-08-04 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | Interaction Mode of the Novel Monobactam AIC499 Targeting Penicillin Binding Protein 3 of Gram-Negative Bacteria.
Biomolecules, 11, 2021
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7ONK
 | | Crystal structure of PBP3 from P. aeruginosa in complex with AIC499 | | 分子名称: | (2S)-2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2S)-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-3-[4-[N-[(3R)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid, CHLORIDE ION, GLYCEROL, ... | | 著者 | Freischem, S, Grimm, I, Weiergraeber, O.H. | | 登録日 | 2021-05-25 | | 公開日 | 2021-08-04 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | Interaction Mode of the Novel Monobactam AIC499 Targeting Penicillin Binding Protein 3 of Gram-Negative Bacteria.
Biomolecules, 11, 2021
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7ONZ
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7ONW
 | | Crystal structure of PBP3 from E. coli in complex with AIC499 | | 分子名称: | (2S)-2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2S)-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-3-[4-[N-[(3R)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, PHOSPHATE ION, ... | | 著者 | Freischem, S, Grimm, I, Weiergraeber, O.H. | | 登録日 | 2021-05-26 | | 公開日 | 2021-08-04 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Interaction Mode of the Novel Monobactam AIC499 Targeting Penicillin Binding Protein 3 of Gram-Negative Bacteria.
Biomolecules, 11, 2021
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7ONN
 | | Crystal structure of PBP3 transpeptidase domain from E. coli in complex with AIC499 | | 分子名称: | (2S)-2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2S)-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-3-[4-[N-[(3R)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid, DODECAETHYLENE GLYCOL, Peptidoglycan D,D-transpeptidase FtsI | | 著者 | Freischem, S, Grimm, I, Weiergraeber, O.H. | | 登録日 | 2021-05-25 | | 公開日 | 2021-08-04 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | | 主引用文献 | Interaction Mode of the Novel Monobactam AIC499 Targeting Penicillin Binding Protein 3 of Gram-Negative Bacteria.
Biomolecules, 11, 2021
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7ONX
 | | Crystal structure of PBP3 from P. aeruginosa | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Peptidoglycan D,D-transpeptidase FtsI | | 著者 | Freischem, S, Grimm, I, Weiergraeber, O.H. | | 登録日 | 2021-05-26 | | 公開日 | 2021-08-04 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.16 Å) | | 主引用文献 | Interaction Mode of the Novel Monobactam AIC499 Targeting Penicillin Binding Protein 3 of Gram-Negative Bacteria.
Biomolecules, 11, 2021
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3HDL
 | | Crystal Structure of Highly Glycosylated Peroxidase from Royal Palm Tree | | 分子名称: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Watanabe, L, Moura, P.R, Bleicher, L, Nascimento, A.S, Zamorano, L.S, Calvete, J.J, Bursakov, S, Roig, M.G, Shnyrov, V.L, Polikarpov, I. | | 登録日 | 2009-05-07 | | 公開日 | 2009-11-24 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Crystal structure and statistical coupling analysis of highly glycosylated peroxidase from royal palm tree (Roystonea regia).
J.Struct.Biol., 169, 2010
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7NY7
 | | Crystal structure of the Capsaspora owczarzaki macroH2A macrodomain in complex with ADP-ribose | | 分子名称: | 1,2-ETHANEDIOL, ADENOSINE-5-DIPHOSPHORIBOSE, Histone macroH2A1.1 | | 著者 | Guberovic, I, Knobloch, G, Basquin, J, Buschbeck, M, Ladurner, A.G. | | 登録日 | 2021-03-21 | | 公開日 | 2021-11-24 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Evolution of a histone variant involved in compartmental regulation of NAD metabolism.
Nat.Struct.Mol.Biol., 28, 2021
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7NY6
 | | Crystal structure of the Capsaspora owczarzaki macroH2A macrodomain | | 分子名称: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Histone macroH2A1.1 | | 著者 | Knobloch, G, Guberovic, I, Basquin, J, Buschbeck, M, Ladurner, A.G. | | 登録日 | 2021-03-21 | | 公開日 | 2021-11-24 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | | 主引用文献 | Evolution of a histone variant involved in compartmental regulation of NAD metabolism.
Nat.Struct.Mol.Biol., 28, 2021
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5L31
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5L32
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8TGD
 | | STX-478, a Mutant-Selective, Allosteric Inhibitor bound to H1047R PI3Kalpha | | 分子名称: | 1,2-ETHANEDIOL, N-(2-aminopyrimidin-5-yl)-N'-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea, N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide, ... | | 著者 | Hilbert, B, Brooijmans, N, Buckbinder, L, St.Jean Jr, D.J. | | 登録日 | 2023-07-12 | | 公開日 | 2023-09-06 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.928 Å) | | 主引用文献 | STX-478, a Mutant-Selective, Allosteric PI3K alpha Inhibitor Spares Metabolic Dysfunction and Improves Therapeutic Response in PI3K alpha-Mutant Xenografts.
Cancer Discov, 13, 2023
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8A39
 | | Crystal Structure of PaaX from Escherichia coli W | | 分子名称: | DNA-binding transcriptional repressor of phenylacetic acid degradation, aryl-CoA responsive, GLYCEROL, ... | | 著者 | Molina, R, Alba-Perez, A, Hermoso, J.A. | | 登録日 | 2022-06-07 | | 公開日 | 2023-07-05 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Structural characterization of PaaX, the main repressor of the phenylacetate degradation pathway in Escherichia coli W: A novel fold of transcription regulator proteins.
Int.J.Biol.Macromol., 254, 2024
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