4IJ6
| Crystal Structure of a Novel-type Phosphoserine Phosphatase Mutant (H9A) from Hydrogenobacter thermophilus TK-6 in Complex with L-phosphoserine | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, PHOSPHOSERINE, ... | 著者 | Chiba, Y, Horita, S, Ohtsuka, J, Arai, H, Nagata, K, Igarashi, Y, Tanokura, M, Ishii, M. | 登録日 | 2012-12-21 | 公開日 | 2013-03-20 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Structural units important for activity of a novel-type phosphoserine phosphatase from Hydrogenobacter thermophilus TK-6 revealed by crystal structure analysis J.Biol.Chem., 288, 2013
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4IJ5
| Crystal Structure of a Novel-type Phosphoserine Phosphatase from Hydrogenobacter thermophilus TK-6 | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, Phosphoserine phosphatase 1 | 著者 | Chiba, Y, Horita, S, Ohtsuka, J, Arai, H, Nagata, K, Igarashi, Y, Tanokura, M, Ishii, M. | 登録日 | 2012-12-21 | 公開日 | 2013-03-20 | 最終更新日 | 2024-10-09 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Structural units important for activity of a novel-type phosphoserine phosphatase from Hydrogenobacter thermophilus TK-6 revealed by crystal structure analysis J.Biol.Chem., 288, 2013
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6K31
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8J3S
| Complex structure of human cytomegalovirus protease and a macrocyclic peptide ligand | 分子名称: | Assemblin, PHE-ILE-THR-GLY-HIS-TYR-TRP-VAL-ARG-PHE-LEU-PRO-CYS-GLY | 著者 | Yoshida, S, Sako, Y, Nikaido, E, Ueda, T, Kozono, I, Ichihashi, Y, Nakahashi, A, Onishi, M, Yamatsu, Y, Kato, T, Nishikawa, J, Tachibana, Y. | 登録日 | 2023-04-18 | 公開日 | 2023-11-08 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (3.09 Å) | 主引用文献 | Peptide-to-Small Molecule: Discovery of Non-Covalent, Active-Site Inhibitors of beta-Herpesvirus Proteases. Acs Med.Chem.Lett., 14, 2023
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8J3T
| Complex structure of human cytomegalovirus protease and a non-covalent small-molecule ligand | 分子名称: | (4R)-1-[1-[(S)-[1-cyclopentyl-3-(2-methylphenyl)pyrazol-4-yl]-(4-methylphenyl)methyl]-2-oxidanylidene-pyridin-3-yl]-3-methyl-2-oxidanylidene-N-(3-oxidanylidene-2-azabicyclo[2.2.2]octan-4-yl)imidazolidine-4-carboxamide, Assemblin | 著者 | Yoshida, S, Sako, Y, Nikaido, E, Ueda, T, Kozono, I, Ichihashi, Y, Nakahashi, A, Onishi, M, Yamatsu, Y, Kato, T, Nishikawa, J, Tachibana, Y. | 登録日 | 2023-04-18 | 公開日 | 2023-11-08 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Peptide-to-Small Molecule: Discovery of Non-Covalent, Active-Site Inhibitors of beta-Herpesvirus Proteases. Acs Med.Chem.Lett., 14, 2023
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3VQU
| CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH 4-[(4-amino-5-cyano-6-ethoxypyridin-2- yl)amino]benzamide | 分子名称: | 4-[(4-amino-5-cyano-6-ethoxypyridin-2-yl)amino]benzamide, Dual specificity protein kinase TTK, IODIDE ION | 著者 | Kusakabe, K, Ide, N, Daigo, Y, Itoh, T, Higashino, K, Okano, Y, Tadano, G, Tachibana, Y, Sato, Y, Inoue, M, Wada, T, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Tagashira, S, Kido, Y, Sakamoto, S, Yasuo, K, Maeda, M, Yamamoto, T, Higaki, M, Endoh, T, Ueda, K, Shiota, T, Murai, H, Nakamura, Y. | 登録日 | 2012-03-30 | 公開日 | 2012-06-27 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Diaminopyridine-based potent and selective mps1 kinase inhibitors binding to an unusual flipped-Peptide conformation. Acs Med.Chem.Lett., 3, 2012
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3W1F
| Crystal structure of Human MPS1 catalytic domain in complex with 5-(5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl)-2-methylbenzenesulfonamide | 分子名称: | 5-[5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-methylbenzenesulfonamide, Dual specificity protein kinase TTK | 著者 | Kusakabe, K, Ide, N, Daigo, Y, Tachibana, Y, Itoh, T, Yamamoto, T, Hashizume, H, Hato, Y, Higashino, K, Okano, Y, Sato, Y, Inoue, M, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Kido, Y, Sakamoto, S, Yasuo, K, Maeda, M, Higaki, M, Ueda, K, Yoshizawa, H, Baba, Y, Shiota, T, Murai, H, Nakamura, Y. | 登録日 | 2012-11-14 | 公開日 | 2013-06-26 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Indazole-based potent and cell-active Mps1 kinase inhibitors: rational design from pan-kinase inhibitor anthrapyrazolone (SP600125) J.Med.Chem., 56, 2013
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7VU6
| The crystal structure of SARS-CoV-2 3CL protease in complex with compound 3 | 分子名称: | 3C-like proteinase, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | 著者 | Yamamoto, S, Yamane, J, Tachibana, Y. | 登録日 | 2021-11-01 | 公開日 | 2022-04-06 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Discovery of S-217622, a Noncovalent Oral SARS-CoV-2 3CL Protease Inhibitor Clinical Candidate for Treating COVID-19. J.Med.Chem., 65, 2022
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7VTH
| The crystal structure of SARS-CoV-2 3CL protease in complex with compound 1 | 分子名称: | 2-[4-[[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]amino]-2,6-bis(oxidanylidene)-3-[[3,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazin-1-yl]-N-methyl-ethanamide, 3C-like proteinase | 著者 | Yamamoto, S, Tachibana, Y. | 登録日 | 2021-10-29 | 公開日 | 2022-04-06 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Discovery of S-217622, a Noncovalent Oral SARS-CoV-2 3CL Protease Inhibitor Clinical Candidate for Treating COVID-19. J.Med.Chem., 65, 2022
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7WMC
| Crystal structure of macrocyclic peptide 1 bound to human Nicotinamide N-methyltransferase | 分子名称: | Nicotinamide N-methyltransferase, Peptide1 | 著者 | Yoshida, S, Uehara, S, Kondo, N, Takahashi, Y, Yamamoto, S, Kameda, A, Kawagoe, S, Inoue, N, Yamada, M, Yoshimura, N, Tachibana, Y. | 登録日 | 2022-01-14 | 公開日 | 2022-08-31 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | 主引用文献 | Peptide-to-Small Molecule: A Pharmacophore-Guided Small Molecule Lead Generation Strategy from High-Affinity Macrocyclic Peptides. J.Med.Chem., 65, 2022
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7WMT
| Crystal structure of small molecule 13 bound to human Nicotinamide N-methyltransferase | 分子名称: | Nicotinamide N-methyltransferase, [(2~{R},4~{S})-4-[2-(aminomethyl)imidazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methyl-indol-2-yl]pyrrolidin-1-yl]-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)methanone | 著者 | Yoshida, S, Uehara, S, Kondo, N, Takahashi, Y, Yamamoto, S, Kameda, A, Kawagoe, S, Inoue, N, Yamada, M, Yoshimura, N, Tachibana, Y. | 登録日 | 2022-01-17 | 公開日 | 2022-08-31 | 最終更新日 | 2024-05-29 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | Peptide-to-Small Molecule: A Pharmacophore-Guided Small Molecule Lead Generation Strategy from High-Affinity Macrocyclic Peptides. J.Med.Chem., 65, 2022
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7WCQ
| Crystal structure of HIV-1 protease in complex with lactam derivative 1 | 分子名称: | (3R,4R)-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-4-oxidanyl-pyrrolidin-2-one, Protease | 著者 | Kojima, E, Iimuro, A, Nakajima, M, Kinuta, H, Asada, N, Sako, Y, Nakata, Z, Uemura, K, Arita, S, Miki, S, Wakasa-Morimoto, C, Tachibana, Y, Fumoto, M. | 登録日 | 2021-12-20 | 公開日 | 2022-11-02 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.011 Å) | 主引用文献 | Pocket-to-Lead: Structure-Based De Novo Design of Novel Non-peptidic HIV-1 Protease Inhibitors Using the Ligand Binding Pocket as a Template. J.Med.Chem., 65, 2022
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7WBS
| Crystal structure of HIV-1 protease in complex with lactam derivative 2 | 分子名称: | (3~{R},4~{R})-1-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)-3-[4-methylsulfonyl-2-[(2~{S})-1-oxidanylpropan-2-yl]oxy-phenyl]-4-oxidanyl-pyrrolidin-2-one, GLYCEROL, Protease | 著者 | Kojima, E, Iimuro, A, Nakajima, M, Kinuta, H, Asada, N, Sako, Y, Nakata, Z, Uemura, K, Arita, S, Miki, S, Wakabayashi-Morimoto, C, Tachibana, Y, Fumoto, M. | 登録日 | 2021-12-17 | 公開日 | 2022-11-02 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Pocket-to-Lead: Structure-Based De Novo Design of Novel Non-peptidic HIV-1 Protease Inhibitors Using the Ligand Binding Pocket as a Template. J.Med.Chem., 65, 2022
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6LUB
| Crystal Structure of EGFR(L858R/T790M/C797S) in complex with CH7233163 | 分子名称: | Epidermal growth factor receptor, N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-[2,2,2-tris(fluoranyl)ethoxy]pyrido[4,3-b]indol-3-amine | 著者 | Kawauchi, H, Fukami, T.A, Sato, S, Endo, M, Torizawa, T, Kashima, K, Chiba, T, Sakamoto, H. | 登録日 | 2020-01-27 | 公開日 | 2020-10-07 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.315 Å) | 主引用文献 | CH7233163 Overcomes Osimertinib-Resistant EGFR-Del19/T790M/C797S Mutation. Mol.Cancer Ther., 19, 2020
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6LUD
| Crystal Structure of EGFR(L858R/T790M/C797S) in complex with Osimertinib | 分子名称: | Epidermal growth factor receptor, N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide | 著者 | Kawauchi, H, Fukami, T.A, Sato, S, Endo, M, Torizawa, T, Kashima, K, Chiba, T, Sakamoto, H. | 登録日 | 2020-01-27 | 公開日 | 2020-10-07 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | CH7233163 Overcomes Osimertinib-Resistant EGFR-Del19/T790M/C797S Mutation. Mol.Cancer Ther., 19, 2020
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6IIW
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7XI9
| Cryo-EM structure of human DNMT1 (aa:351-1616) in complex with ubiquitinated H3 and hemimethylated DNA analog (CXXC-ordered form) | 分子名称: | DNA (5'-D(*AP*CP*TP*TP*AP*(5CM)P*GP*GP*AP*AP*GP*G)-3'), DNA (5'-D(*CP*CP*TP*TP*CP*(C55)P*GP*TP*AP*AP*GP*T)-3'), DNA (cytosine-5)-methyltransferase 1, ... | 著者 | Onoda, H, Kikuchi, A, Kori, S, Yoshimi, S, Yamagata, A, Arita, K. | 登録日 | 2022-04-12 | 公開日 | 2022-11-30 | 最終更新日 | 2024-07-03 | 実験手法 | ELECTRON MICROSCOPY (2.52 Å) | 主引用文献 | Structural basis for activation of DNMT1. Nat Commun, 13, 2022
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7XIB
| Cryo-EM structure of human DNMT1 (aa:351-1616) in complex with ubiquitinated H3 and hemimethylated DNA analog (CXXC-disordered form) | 分子名称: | DNA (5'-D(*AP*CP*TP*TP*AP*(5CM)P*GP*GP*AP*AP*GP*G)-3'), DNA (5'-D(*CP*CP*TP*TP*CP*(C55)P*GP*TP*AP*AP*GP*T)-3'), DNA (cytosine-5)-methyltransferase 1, ... | 著者 | Onoda, H, Kikuchi, A, Kori, S, Yoshimi, S, Yamagata, A, Arita, K. | 登録日 | 2022-04-12 | 公開日 | 2022-11-30 | 最終更新日 | 2024-07-03 | 実験手法 | ELECTRON MICROSCOPY (2.23 Å) | 主引用文献 | Structural basis for activation of DNMT1. Nat Commun, 13, 2022
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7XGA
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2RQQ
| Structure of C-terminal region of Cdt1 | 分子名称: | DNA replication factor Cdt1 | 著者 | Jee, J.G, Mizuno, T, Kamada, K, Tochio, H, Hiroaki, H, Hanaoka, F, Shirakawa, M. | 登録日 | 2009-10-14 | 公開日 | 2010-03-23 | 最終更新日 | 2024-05-29 | 実験手法 | SOLUTION NMR | 主引用文献 | Structure and mutagenesis studies of the C-terminal region of licensing factor Cdt1 enable the identification of key residues for binding to replicative helicase Mcm proteins J.Biol.Chem., 285, 2010
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5WR7
| Crystal structure of Trk-A complexed with a selective inhibitor CH7057288 | 分子名称: | High affinity nerve growth factor receptor, N-tert-butyl-2-[2-[6,6-dimethyl-8-(methylsulfonylamino)-11-oxidanylidene-naphtho[2,3-b][1]benzofuran-3-yl]ethynyl]-6-methyl-pyridine-4-carboxamide | 著者 | Tanaka, H, Blaesse, M, Augustin, M, Goesser, C. | 登録日 | 2016-11-30 | 公開日 | 2017-12-06 | 最終更新日 | 2018-12-19 | 実験手法 | X-RAY DIFFRACTION (2.76 Å) | 主引用文献 | Selective TRK Inhibitor CH7057288 against TRK Fusion-Driven Cancer. Mol. Cancer Ther., 17, 2018
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