PDB: 243911 件ウェブページステータス検索Chemie searchBIRD

---

6P69	Crystal structure of FGFR1-Y563C (FGFR4 surrogate) covalently bound to compound 11. 分子名称: 1,2-ETHANEDIOL, Fibroblast growth factor receptor 1, N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide, ... 著者 Larsen, N.A. 登録日 2019-06-03 公開日 2019-06-19 最終更新日 2024-11-13 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 To be published TBD
6P6K	Co-crystal Structure of human SMYD3 with Isoxazole Amides Inhibitors 分子名称: 1,2-ETHANEDIOL, Histone-lysine N-methyltransferase SMYD3, MAGNESIUM ION, ... 著者 Elkins, P.A, Wang, L. 登録日 2019-06-04 公開日 2020-01-15 最終更新日 2024-03-13 実験手法 X-RAY DIFFRACTION (1.55 Å) 主引用文献 Discovery of Isoxazole Amides as Potent and Selective SMYD3 Inhibitors. Acs Med.Chem.Lett., 11, 2020
6YYO	Structure of Cathepsin S in complex with Compound 1 分子名称: 1,2-ETHANEDIOL, 6-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine, CITRATE ANION, ... 著者 Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. 登録日 2020-05-05 公開日 2021-05-12 最終更新日 2024-11-13 実験手法 X-RAY DIFFRACTION (1.5 Å) 主引用文献 Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors. J.Med.Chem., 63, 2020
6YYK	Crystal Structure of 1,5-dimethylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C 分子名称: 1,5-dimethyl-3~{H}-indol-2-one, MAGNESIUM ION, Tyrosine-protein kinase BTK, ... 著者 Brear, P, Wagstaff, J, Hyvonen, M. 登録日 2020-05-05 公開日 2021-05-12 最終更新日 2024-11-13 実験手法 X-RAY DIFFRACTION (2.04 Å) 主引用文献 Optimising crystallographic systems for structure-guided drug discovery To Be Published
8I2L	E. coli tryptophanyl-tRNA synthetase bound with a chemical fragment at the dimerization interface 分子名称: 1,2-ETHANEDIOL, CHLORZOXAZONE, SULFATE ION, ... 著者 Xiang, M, Zhou, H. 登録日 2023-01-14 公開日 2023-04-12 最終更新日 2024-05-29 実験手法 X-RAY DIFFRACTION (1.95 Å) 主引用文献 An asymmetric structure of bacterial TrpRS supports the half-of-the-sites catalytic mechanism and facilitates antimicrobial screening. Nucleic Acids Res., 51, 2023
6P8Z	Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor 分子名称: 2-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-7-methyl-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide, CALCIUM ION, GTPase KRas, ... 著者 Mohr, C. 登録日 2019-06-08 公開日 2019-08-28 最終更新日 2024-11-06 実験手法 X-RAY DIFFRACTION (1.65 Å) 主引用文献 Discovery ofN-(1-Acryloylazetidin-3-yl)-2-(1H-indol-1-yl)acetamides as Covalent Inhibitors of KRASG12C. Acs Med.Chem.Lett., 10, 2019
6Z0R	Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with fragment 1 分子名称: 1,2-ETHANEDIOL, 4-azanylpyrimidine-5-carbonitrile, Phosphoribosylaminoimidazole-succinocarboxamide synthase, ... 著者 Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. 登録日 2020-05-10 公開日 2021-05-19 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.308 Å) 主引用文献 Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach. Acs Infect Dis., 8, 2022
8ERI	HTLV-1 capsid protein full-length 分子名称: capsid protein p24 著者 Yu, R.J, Li, N, Jacques, D.A. 登録日 2022-10-11 公開日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.25 Å) 主引用文献 HTLV-1 capsid protein full-length To Be Published
8RJ7	The crystal structure of the SARS-CoV-2 receptor binding domain in complex with the neutralizing nanobody 1.29 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Camel-derived nanobody 1.29, LYSINE, ... 著者 Casasnovas, J.M, Fernandez, L.A, Silva, K. 登録日 2023-12-20 公開日 2024-11-27 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 The crystal structure of the SARS-CoV-2 receptor binding domain in complex with the neutralizing nanobody 1.29 To Be Published
8I5S	Crystal structure of TxGH116 D593N acid/base mutant from Thermoanaerobacterium xylanolyticum with 2-deoxy-2-fluoroglucoside 分子名称: 1,2-ETHANEDIOL, 2,4-dinitrophenyl 2-deoxy-2-fluoro-beta-D-glucopyranoside, 2-deoxy-2-fluoro-alpha-D-glucopyranose, ... 著者 Pengthaisong, S, Ketudat Cairns, J.R. 登録日 2023-01-26 公開日 2023-05-03 最終更新日 2023-11-29 実験手法 X-RAY DIFFRACTION (1.45 Å) 主引用文献 Reaction Mechanism of Glycoside Hydrolase Family 116 Utilizes Perpendicular Protonation. Acs Catalysis, 13, 2023
8RBY	The crystal structure of the SARS-CoV-2 receptor binding domain in complex with the neutralizing nanobody 1.26 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, Camel-derived nanobody 1.26, ... 著者 Casasnovas, J.M, Fernandez, L.A, Silva, K. 登録日 2023-12-05 公開日 2024-12-11 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 The crystal structure of the SARS-CoV-2 receptor binding domain in complex with the neutralizing nanobody 1.26 To Be Published
8I5R	Crystal structure of TxGH116 D593N acid/base mutant from Thermoanaerobacterium xylanolyticum 分子名称: 1,2-ETHANEDIOL, CALCIUM ION, GLYCEROL, ... 著者 Pengthaisong, S, Ketudat Cairns, J.R. 登録日 2023-01-26 公開日 2023-05-03 最終更新日 2023-11-29 実験手法 X-RAY DIFFRACTION (1.65 Å) 主引用文献 Reaction Mechanism of Glycoside Hydrolase Family 116 Utilizes Perpendicular Protonation. Acs Catalysis, 13, 2023
6ZEG	Structure of PP1-IRSp53 chimera [PP1(7-304) + linker (G/S)x9 + IRSp53(449-465)] bound to Phactr1 (516-580) 分子名称: 1,2-ETHANEDIOL, 3,6,9,12,15,18-HEXAOXAICOSANE, MANGANESE (II) ION, ... 著者 Mouilleron, S, Treisman, R, Fedoryshchak, R, Lee, R, Butler, A.M, Prechova, M. 登録日 2020-06-16 公開日 2020-09-30 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.09 Å) 主引用文献 Molecular basis for substrate specificity of the Phactr1/PP1 phosphatase holoenzyme. Elife, 9, 2020
8D6D	Crystal Structure of Human Myt1 Kinase domain Bounded with compound 39 分子名称: (1P)-2-amino-5-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, 1,2-ETHANEDIOL, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, ... 著者 Pau, V.P.T, Mao, D.Y.L, Mader, P, Orlicky, S, Sicheri, F. 登録日 2022-06-06 公開日 2022-07-27 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.35 Å) 主引用文献 Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306. J.Med.Chem., 65, 2022
6WE9	YTH domain of human YTHDC1 with 11mer ssDNA Containing N6mA 分子名称: 1,2-ETHANEDIOL, DNA (5'-D(*CP*GP*CP*GP*GP*(6MA)P*CP*TP*CP*TP*G)-3'), GLYCEROL, ... 著者 Horton, J.R, Cheng, X. 登録日 2020-04-01 公開日 2020-07-15 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.59 Å) 主引用文献 Biochemical and structural basis for YTH domain of human YTHDC1 binding to methylated adenine in DNA. Nucleic Acids Res., 48, 2020
8F1Y	EGFR kinase in complex with poziotinib 分子名称: 1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one, CITRIC ACID, Epidermal growth factor receptor 著者 Beyett, T.S, Eck, M.J. 登録日 2022-11-06 公開日 2023-11-08 最終更新日 2024-11-06 実験手法 X-RAY DIFFRACTION (2.75 Å) 主引用文献 Biochemical analysis of EGFR exon20 insertion variants insASV and insSVD and their inhibitor sensitivity. Proc.Natl.Acad.Sci.USA, 121, 2024
8F1W	EGFR(T790M/V948R) kinase in complex with poziotinib 分子名称: 1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one, Epidermal growth factor receptor 著者 Beyett, T.S, Eck, M.J. 登録日 2022-11-06 公開日 2023-11-08 最終更新日 2024-11-06 実験手法 X-RAY DIFFRACTION (3.2 Å) 主引用文献 Biochemical analysis of EGFR exon20 insertion variants insASV and insSVD and their inhibitor sensitivity. Proc.Natl.Acad.Sci.USA, 121, 2024
6ZLP	Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 4-Aminopiazthiole 分子名称: 2,1,3-benzothiadiazol-4-amine, CALCIUM ION, DIMETHYL SULFOXIDE, ... 著者 Fata, F, Silvestri, I, Williams, D.L, Angelucci, F. 登録日 2020-06-30 公開日 2021-05-19 最終更新日 2024-11-13 実験手法 X-RAY DIFFRACTION (2.15 Å) 主引用文献 Probing the Surface of a Parasite Drug Target Thioredoxin Glutathione Reductase Using Small Molecule Fragments. Acs Infect Dis., 7, 2021
4XJR	The catalytic mechanism of human parainfluenza virus type 3 haemagglutinin-neuraminidase revealed 分子名称: (6R)-2,6-anhydro-3,4,5-trideoxy-6-[(2S)-2,3-dihydroxypropanoyl]-3-fluoro-5-[(2-methylpropanoyl)amino]-4-triaza-1,2-dien -2-ium-1-yl-L-gulonic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... 著者 Dirr, L, El-Deeb, I, Guillon, P, Carroux, C, Chavas, L, von Itzstein, M. 登録日 2015-01-08 公開日 2015-02-11 最終更新日 2024-11-06 実験手法 X-RAY DIFFRACTION (3 Å) 主引用文献 The catalytic mechanism of human parainfluenza virus type 3 haemagglutinin-neuraminidase revealed. Angew.Chem.Int.Ed.Engl., 54, 2015
6WQV	GH5-4 broad specificity endoglucanase from Ruminococcus champanellensis with bound cellotriose 分子名称: 1,2-ETHANEDIOL, Endoglucanase, NITRATE ION, ... 著者 Bianchetti, C.M, Bingman, C.A, Smith, R.W, Glasgow, E.M, Fox, B.G. 登録日 2020-04-29 公開日 2020-11-18 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.45 Å) 主引用文献 A structural and kinetic survey of GH5_4 endoglucanases reveals determinants of broad substrate specificity and opportunities for biomass hydrolysis. J.Biol.Chem., 295, 2020
8DG6	Scaffold Hopping via Ring Opening Enables Identification of Acyclic Compounds as New Complement Factor D Inhibitors 分子名称: 1-{2-[(2S)-2-{[(3-chloro-2-fluorophenyl)methyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}-1H-indazole-3-carboxamide, Complement factor D 著者 Raman, K, Babu, Y.S. 登録日 2022-06-23 公開日 2022-11-02 最終更新日 2024-10-16 実験手法 X-RAY DIFFRACTION (1.986 Å) 主引用文献 Scaffold hopping via ring opening enables identification of acyclic compounds as new complement Factor D inhibitors. Bioorg.Med.Chem., 74, 2022
6IGH	Crystal structure of FT condition3 分子名称: 1,2-ETHANEDIOL, Protein FLOWERING LOCUS T 著者 Watanabe, S, Nakamura, Y, Kanehara, K, Inaba, K. 登録日 2018-09-25 公開日 2019-12-25 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (1.01 Å) 主引用文献 High-Resolution Crystal Structure of Arabidopsis FLOWERING LOCUS T Illuminates Its Phospholipid-Binding Site in Flowering. Iscience, 21, 2019
6XHN	Covalent complex of SARS-CoV main protease with 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide 分子名称: (3S)-3-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl 2-cyanobenzoate, 1,2-ETHANEDIOL, 3C-like proteinase 著者 Gajiwala, K.S, Ferre, R.A, Ryan, K, Stewart, A.E. 登録日 2020-06-19 公開日 2020-07-08 最終更新日 2024-10-23 実験手法 X-RAY DIFFRACTION (1.377 Å) 主引用文献 Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19. J.Med.Chem., 63, 2020
8KGA	SlNDPS1-AtcPT4 Chimera 分子名称: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Dimethylallylcistransferase CPT1, ... 著者 Suenaga-Hiromori, M, Ishii, T, Imaizumi, R, Takeshita, K, Yanai, T, Matsuura, H, Sakai, N, Yamaguchi, H, Yanbe, F, Waki, T, Tozawa, Y, Miyagi-Inoue, Y, Yamamoto, M, Kataoka, K, Nakayama, T, Yamashita, S, Takahashi, S. 登録日 2023-08-18 公開日 2024-08-21 最終更新日 2024-11-13 実験手法 X-RAY DIFFRACTION (2.182 Å) 主引用文献 Biosynthesising various rubber-like polymers by reconstituting prenyltransferases on Hevea rubber particles: molecular and structural bases of the versatile system To Be Published
8RI4	Crystal structure of the SARS-CoV-2 Main Protease inhibited by (2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-(p-tolyl)methanone 分子名称: 3C-like proteinase nsp5, 4-METHYLBENZOIC ACID, DIMETHYL SULFOXIDE, ... 著者 Charton, J, Deprez, B, Hanoulle, X. 登録日 2023-12-18 公開日 2025-01-01 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Crystal structure of the SARS-CoV-2 Main Protease inhibited by (2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-(p-tolyl)methanone To Be Published

<881882883884885886887888889890891892893894895896>