7AQG
 
 | | Crystal Structure of Small Molecule Inhibitor TM5484 Bound to Stabilized Active Plasminogen Activator Inhibitor-1 (PAI-1-W175F) | | 分子名称: | 5-Chloro-2-[[2-[3-(furan-3-yl)anilino]-2-oxoacetyl]amino]benzoic acid, Plasminogen activator inhibitor 1, VHH-2g-42 (Nb42), ... | | 著者 | Sillen, M, Strelkov, S.V, Declerck, P.J. | | 登録日 | 2020-10-21 | | 公開日 | 2021-02-24 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | | 主引用文献 | Structural Insight into the Two-Step Mechanism of PAI-1 Inhibition by Small Molecule TM5484.
Int J Mol Sci, 22, 2021
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7QHE
 | | Human Butyrylcholinesterase in complex with (S)-1-(4-((naphthalen-1-yl)carbamoyl)benzyl)-N-(3-((1,2,3,4-tetrahydroacridin-9-yl)amino)propyl)piperidine-3-carboxamide | | 分子名称: | (3~{S})-1-[[4-(naphthalen-1-ylcarbamoyl)phenyl]methyl]-~{N}-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Brazzolotto, X, Jing, L, Zhan, P, Liu, X, Nachon, F. | | 登録日 | 2021-12-12 | | 公開日 | 2022-12-21 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (2.47 Å) | | 主引用文献 | Rapid discovery and crystallography study of highly potent and selective butylcholinesterase inhibitors based on oxime-containing libraries and conformational restriction strategies.
Bioorg.Chem., 134, 2023
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6EJE
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5KCX
 | | Pim-1 kinase in Complex with a Selective N-substituted 7-azaindole Inhibitor | | 分子名称: | 4-chloranyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine-6-carboxamide, ACETATE ION, IMIDAZOLE, ... | | 著者 | Mechin, I, McLean, L.R, Zhang, Y, Wang, R. | | 登録日 | 2016-06-07 | | 公開日 | 2017-07-19 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Discovery of N-substituted 7-azaindoles as PIM1 kinase inhibitors - Part I.
Bioorg. Med. Chem. Lett., 27, 2017
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3KNG
 | | Crystal structure of SnoaB, a cofactor-independent oxygenase from Streptomyces nogalater, determined to 1.9 resolution | | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, SULFATE ION, ... | | 著者 | Koskiniemi, H, Grocholski, T, Lindqvist, Y, Mantsala, P, Niemi, J, Schneider, G. | | 登録日 | 2009-11-12 | | 公開日 | 2010-01-26 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Crystal structure of the cofactor-independent monooxygenase SnoaB from Streptomyces nogalater: implications for the reaction mechanism
Biochemistry, 49, 2010
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8JYM
 | | Structure of the SARS-CoV-2 XBB.1.5 spike glycoprotein (closed state 2) | | 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, Spike glycoprotein | | 著者 | Yajima, H, Anraku, Y, Kita, S, Kimura, K, Sasaki, J, Sasaki-Tabata, K, Maenaka, K, Hashiguchi, T. | | 登録日 | 2023-07-03 | | 公開日 | 2024-01-03 | | 最終更新日 | 2025-01-15 | | 実験手法 | ELECTRON MICROSCOPY (2.79 Å) | | 主引用文献 | Virological characteristics of the SARS-CoV-2 Omicron XBB.1.5 variant.
Nat Commun, 15, 2024
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8JYK
 | | Structure of the SARS-CoV-2 XBB.1.5 spike glycoprotein (closed state 1) | | 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, Spike glycoprotein | | 著者 | Yajima, H, Anraku, Y, Kita, S, Kimura, K, Sasaki, J, Sasaki-Tabata, K, Maenaka, K, Hashiguchi, T. | | 登録日 | 2023-07-03 | | 公開日 | 2024-01-03 | | 最終更新日 | 2025-01-15 | | 実験手法 | ELECTRON MICROSCOPY (2.59 Å) | | 主引用文献 | Virological characteristics of the SARS-CoV-2 Omicron XBB.1.5 variant.
Nat Commun, 15, 2024
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7QPL
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6Q7J
 | | GH3 exo-beta-xylosidase (XlnD) in complex with xylobiose aziridine activity based probe | | 分子名称: | 1,2-ETHANEDIOL, 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 | Davies, G.J, Rowland, R.J, Wu, L, Moroz, O, Blagova, E. | | 登録日 | 2018-12-13 | | 公開日 | 2019-06-05 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | | 主引用文献 | Dynamic and Functional Profiling of Xylan-Degrading Enzymes inAspergillusSecretomes Using Activity-Based Probes.
Acs Cent.Sci., 5, 2019
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9FKX
 | | Crystal structure of IL-17A in complex with compound 18 | | 分子名称: | (4~{S})-1-[(~{R})-[2-[(~{S})-[4,4-bis(fluoranyl)cyclohexyl]-[[5-[1,1-bis(fluoranyl)ethyl]-1,3,4-oxadiazol-2-yl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropyl-methyl]-4-(trifluoromethyl)imidazolidin-2-one, Interleukin-17A | | 著者 | Rondeau, J.M, Lehmann, S, Scheufler, C. | | 登録日 | 2024-06-04 | | 公開日 | 2024-10-02 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2.048 Å) | | 主引用文献 | Discovery and In Vivo Exploration of 1,3,4-Oxadiazole and alpha-Fluoroacrylate Containing IL-17 Inhibitors.
J.Med.Chem., 67, 2024
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4ZFR
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5N5H
 | | Crystal structure of metallo-beta-lactamase VIM-1 in complex with ML302F inhibitor | | 分子名称: | (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid, Beta-lactamase VIM-1, ZINC ION | | 著者 | Salimraj, R, Hinchliffe, P, Spencer, J. | | 登録日 | 2017-02-14 | | 公開日 | 2018-03-07 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Crystal structures of VIM-1 complexes explain active site heterogeneity in VIM-class metallo-beta-lactamases.
FEBS J., 286, 2019
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5HFL
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6TKP
 | | Tankyrase 2 in complex with an inhibitor (OM-1900) | | 分子名称: | Tankyrase-2, ZINC ION, ~{N}-[3-[4-(2-chlorophenyl)-5-(5-ethoxypyridin-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide | | 著者 | Sowa, S.T, Lehtio, L. | | 登録日 | 2019-11-28 | | 公開日 | 2020-07-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Preclinical Lead Optimization of a 1,2,4-Triazole Based Tankyrase Inhibitor.
J.Med.Chem., 63, 2020
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5KDE
 | | Inorganic pyrophosphatase from Mycobacterium tuberculosis in complex with inhibitor 1 and inorganic pyrophosphate | | 分子名称: | 2,4-bis(aziridin-1-yl)-6-(1-phenylpyrrol-2-yl)-1,3,5-triazine, Inorganic pyrophosphatase, PYROPHOSPHATE 2- | | 著者 | Pang, A.H, Garzan, A, Garneau-Tsodikova, S, Tsodikov, O.V. | | 登録日 | 2016-06-08 | | 公開日 | 2016-09-28 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Discovery of Allosteric and Selective Inhibitors of Inorganic Pyrophosphatase from Mycobacterium tuberculosis.
ACS Chem. Biol., 11, 2016
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6A1L
 | | Mandelate oxidase mutant-Y128F with 5-deazariboflavin mononucleotide and benzoic acid | | 分子名称: | 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-5-O-phosphono-D-ribitol, 4-hydroxymandelate oxidase, BENZOIC ACID, ... | | 著者 | Li, T.L, Lin, K.H. | | 登録日 | 2018-06-07 | | 公開日 | 2019-06-19 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | The flavin mononucleotide cofactor in alpha-hydroxyacid oxidases exerts its electrophilic/nucleophilic duality in control of the substrate-oxidation level.
Acta Crystallogr D Struct Biol, 75, 2019
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6A3D
 | | The crystal structure of Mandelate oxidase Y128F with 4-Br-2-hydroxy-methylphenylacetate | | 分子名称: | 1-deoxy-1-[(4aS)-4a-[(methoxycarbonyl)peroxy]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol, 4-hydroxymandelate oxidase | | 著者 | Li, T.L, Lin, K.H. | | 登録日 | 2018-06-15 | | 公開日 | 2019-06-19 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.923 Å) | | 主引用文献 | Structural and chemical trapping of flavin-oxide intermediates reveals substrate-directed reaction multiplicity.
Protein Sci., 29, 2020
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6A3X
 | | Crystal structure of a synthase 1 from Santalum album in complex with ligand s | | 分子名称: | SULFATE ION, Sabinene, Sesquisabinene B synthase 1 | | 著者 | Han, X, Ko, T.P, Liu, W.D, Chen, C.C, Guo, R.T. | | 登録日 | 2018-06-18 | | 公開日 | 2019-06-19 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Crystal structure of a synthase 1 from Santalum album in complex with ligand s
To Be Published
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6HDO
 | | Crystal structure of human ATAD2 bromodomain in complex with 8-(((1R,2R,3R,5S)-2-(2-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)quinolin-2(1H)-one | | 分子名称: | 1,2-ETHANEDIOL, 8-[[(1~{S},2~{R},3~{R},5~{R})-2-[2-[1,1-bis(oxidanylidene)thian-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1~{H}-quinolin-2-one, ATPase family AAA domain-containing protein 2, ... | | 著者 | Chung, C. | | 登録日 | 2018-08-18 | | 公開日 | 2018-09-26 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | | 主引用文献 | Aiming to Miss a Moving Target: Bromo and Extra Terminal Domain (BET) Selectivity in Constrained ATAD2 Inhibitors.
J. Med. Chem., 61, 2018
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4ZJJ
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2RKB
 | | Serine dehydratase like-1 from human cancer cells | | 分子名称: | POTASSIUM ION, PYRIDOXAL-5'-PHOSPHATE, Serine dehydratase-like | | 著者 | Yamada, T, Komoto, J, Kasuya, T, Mori, H, Ogawa, H, Takusagawa, F. | | 登録日 | 2007-10-16 | | 公開日 | 2008-04-01 | | 最終更新日 | 2025-03-26 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | A catalytic mechanism that explains a low catalytic activity of serine dehydratase like-1 from human cancer cells: Crystal structure and site-directed mutagenesis studies.
Biochim.Biophys.Acta, 1780, 2008
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6EST
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5FRO
 | | Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI XZ446 (compound 4f) | | 分子名称: | 4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-[2-(phenylsulfonyl)ethyl]-1,8-naphthyridine-3-carboxamide, 5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP *TP*CP*GP*CP*A)-3', 5'-D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP *AP*CP*A)-3', ... | | 著者 | Maskell, D.P, Pye, V.E, Cherepanov, P. | | 登録日 | 2015-12-18 | | 公開日 | 2016-02-17 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.67 Å) | | 主引用文献 | HIV-1 Integrase Strand Transfer Inhibitors with Reduced Susceptibility to Drug Resistant Mutant Integrases.
Acs Chem.Biol., 11, 2016
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6QLJ
 | | Crystal structure of F181Q UbiX in complex with an oxidised N5-C1' adduct derived from DMAP | | 分子名称: | 1-deoxy-1-[7,8-dimethyl-5-(3-methylbut-2-en-1-yl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono -D-ribitol, Flavin prenyltransferase UbiX, PHOSPHATE ION, ... | | 著者 | Marshall, S.A, Leys, D. | | 登録日 | 2019-02-01 | | 公開日 | 2019-06-05 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | The UbiX flavin prenyltransferase reaction mechanism resembles class I terpene cyclase chemistry.
Nat Commun, 10, 2019
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6Q7I
 | | GH3 exo-beta-xylosidase (XlnD) | | 分子名称: | 1,2-ETHANEDIOL, 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 | Davies, G.J, Rowland, R.J, Wu, L, Moroz, O, Blagova, E. | | 登録日 | 2018-12-13 | | 公開日 | 2019-06-05 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | | 主引用文献 | Dynamic and Functional Profiling of Xylan-Degrading Enzymes inAspergillusSecretomes Using Activity-Based Probes.
Acs Cent.Sci., 5, 2019
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