5NDT
 
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9D7B
 | | OXA-58-NA-1-157 7.5 min complex | | 分子名称: | (5R)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid, ACETATE ION, Beta-lactamase | | 著者 | Smith, C.A, Maggiolo, A.O, Toth, M, Vakulenko, S.B. | | 登録日 | 2024-08-16 | | 公開日 | 2024-12-11 | | 最終更新日 | 2024-12-25 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | Decarboxylation of the Catalytic Lysine Residue by the C5 alpha-Methyl-Substituted Carbapenem NA-1-157 Leads to Potent Inhibition of the OXA-58 Carbapenemase.
Acs Infect Dis., 10, 2024
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9D7D
 | | OXA-58-NA-1-157 20 min complex | | 分子名称: | (5R)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid, ACETATE ION, Beta-lactamase, ... | | 著者 | Smith, C.A, Maggiolo, A.O, Toth, M, Vakulenko, S.B. | | 登録日 | 2024-08-16 | | 公開日 | 2024-12-11 | | 最終更新日 | 2024-12-25 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Decarboxylation of the Catalytic Lysine Residue by the C5 alpha-Methyl-Substituted Carbapenem NA-1-157 Leads to Potent Inhibition of the OXA-58 Carbapenemase.
Acs Infect Dis., 10, 2024
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5X79
 | | Human GST Pi conjugated with novel inhibitor, GS-ESF | | 分子名称: | (2S)-2-azanyl-5-[[(2R)-3-(2-fluorosulfonylethylsulfanyl)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Glutathione S-transferase P | | 著者 | Tomoike, F, Shishido, Y, Fukui, K, Kimura, Y, Abe, H. | | 登録日 | 2017-02-24 | | 公開日 | 2017-09-13 | | 最終更新日 | 2025-09-17 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | A covalent G-site inhibitor for glutathione S-transferase Pi (GSTP1-1).
Chem. Commun. (Camb.), 53, 2017
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5XVQ
 | | Crystal structure of monkey Nicotinamide N-methyltransferase (NNMT) bound with end product, 1-methyl Nicotinamide (MNA) | | 分子名称: | 3-carbamoyl-1-methylpyridin-1-ium, GLYCEROL, Nicotinamide N-methyltransferase (NNMT), ... | | 著者 | Birudukota, S, Swaminathan, S, Thakur, M.K, Parveen, R, Kandan, S, Kannt, A, Gosu, R. | | 登録日 | 2017-06-28 | | 公開日 | 2017-08-02 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | | 主引用文献 | Crystal structures of monkey and mouse nicotinamide N-methyltransferase (NNMT) bound with end product, 1-methyl nicotinamide
Biochem. Biophys. Res. Commun., 491, 2017
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6HP9
 | | Structure of the kinase domain of human DDR1 in complex with a 2-Amino-2,3-Dihydro-1H-Indene-5-Carboxamide-based inhibitor | | 分子名称: | (2~{R})-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-ylamino)-2,3-dihydro-1~{H}-indene-5-carboxamide, Epithelial discoidin domain-containing receptor 1 | | 著者 | Pinkas, D.M, Fox, A.E, Kupinska, K, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N, Structural Genomics Consortium (SGC) | | 登録日 | 2018-09-19 | | 公開日 | 2019-01-30 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | 2-Amino-2,3-dihydro-1H-indene-5-carboxamide-Based Discoidin Domain Receptor 1 (DDR1) Inhibitors: Design, Synthesis, and in Vivo Antipancreatic Cancer Efficacy.
J.Med.Chem., 62, 2019
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8G3U
 | | MBP-Mcl1 in complex with ligand 21 | | 分子名称: | (1'S,3aS,5R,16R,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-{[(5S,9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]methyl}-21-methoxy-16,17-dimethyl-2,3,3',3a,4',16,17,18,21,21a-decahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalene]-13,15,15(4H,14H)-trione, 1,2-ETHANEDIOL, Maltodextrin-binding protein, ... | | 著者 | Miller, B.R, Shaffer, P. | | 登録日 | 2023-02-08 | | 公開日 | 2023-05-17 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Discovery of an Oral, Beyond-Rule-of-Five Mcl-1 Protein-Protein Interaction Modulator with the Potential of Treating Hematological Malignancies.
J.Med.Chem., 66, 2023
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6H8J
 | | 1.45 A resolution of Sporosarcina pasteurii urease inhibited in the presence of NBPTO | | 分子名称: | 1,2-ETHANEDIOL, DIAMIDOPHOSPHATE, NICKEL (II) ION, ... | | 著者 | Mazzei, L, Cianci, M, Ciurli, S. | | 登録日 | 2018-08-02 | | 公開日 | 2019-06-12 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Insights into Urease Inhibition by N-( n-Butyl) Phosphoric Triamide through an Integrated Structural and Kinetic Approach.
J.Agric.Food Chem., 67, 2019
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8R42
 | | Structure of CHI3L1 in complex with inhibititor 2 | | 分子名称: | 1,2-ETHANEDIOL, 2-[4-[(2~{R})-2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]piperidin-1-yl]pyridine, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Nowak, E, Napiorkowska-Gromadzka, A, Nowotny, M. | | 登録日 | 2023-11-10 | | 公開日 | 2024-03-13 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | | 主引用文献 | Structure-Based Discovery of High-Affinity Small Molecule Ligands and Development of Tool Probes to Study the Role of Chitinase-3-Like Protein 1.
J.Med.Chem., 67, 2024
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8R4X
 | | Structure of Chitinase-3-like protein 1 in complex with inhibitor 30 | | 分子名称: | (2~{S},5~{S})-4-[1-(4-chloranylpyridin-2-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methyl-morpholine, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Nowak, E, Napiorkowska-Gromadzka, A, Nowotny, M. | | 登録日 | 2023-11-14 | | 公開日 | 2024-03-13 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | | 主引用文献 | Structure-Based Discovery of High-Affinity Small Molecule Ligands and Development of Tool Probes to Study the Role of Chitinase-3-Like Protein 1.
J.Med.Chem., 67, 2024
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5N4N
 | | Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule 3,4-dimethyl-5-(1H-1,2,4-triazol-3-yl)thiophene-2-carbonitrile | | 分子名称: | 3,4-dimethyl-5-(1~{H}-1,2,4-triazol-3-yl)thiophene-2-carbonitrile, Pimtide, Serine/threonine-protein kinase pim-1 | | 著者 | Siefker, C, Heine, A, Klebe, G. | | 登録日 | 2017-02-11 | | 公開日 | 2018-02-28 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | | 主引用文献 | A crystallographic fragment study with human Pim-1 kinase
to be published
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5O36
 | | Japanese encephalitis virus non-structural protein 1' C-terminal domain | | 分子名称: | Japanese encephalitis virus non-structural protein 1' (NS1'),Japanese encephalitis virus non-structural protein 1' (NS1'), N-PROPANOL, SULFATE ION | | 著者 | Thanalai, P, Wright, G.S.A, Antonyuk, S.V. | | 登録日 | 2017-05-23 | | 公開日 | 2018-01-24 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Structural Study of the C-Terminal Domain of Nonstructural Protein 1 from Japanese Encephalitis Virus.
J. Virol., 92, 2018
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9D6W
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9DRA
 | | Crystal structure of Catechol 1,2-dioxygenase from Burkholderia multivorans (Iron and 4,5-dichloro-1,2-catechol bound) | | 分子名称: | (6R)-3,4-dichloro-6-hydroxycyclohex-3-en-1-one, CALCIUM ION, Catechol 1,2-dioxygenase, ... | | 著者 | Seattle Structural Genomics Center for Infectious Disease, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | 登録日 | 2024-09-25 | | 公開日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | | 主引用文献 | Crystal structure of Catechol 1,2-dioxygenase from Burkholderia multivorans (Iron and 4,5-dichloro-1,2-catechol bound)
To be published
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9D79
 | | OXA-58-NA-1-157 1.5 min complex | | 分子名称: | (5R)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid, Beta-lactamase, GLYCEROL | | 著者 | Smith, C.A, Maggiolo, A.O, Toth, M, Vakulenko, S.B. | | 登録日 | 2024-08-16 | | 公開日 | 2024-12-11 | | 最終更新日 | 2024-12-25 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Decarboxylation of the Catalytic Lysine Residue by the C5 alpha-Methyl-Substituted Carbapenem NA-1-157 Leads to Potent Inhibition of the OXA-58 Carbapenemase.
Acs Infect Dis., 10, 2024
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9DL7
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5O6Y
 | | Crystal structure of the Bc1960 peptidoglycan N-acetylglucosamine deacetylase in complex with 4-naphthalen-1-yl-~{N}-oxidanyl-benzamide | | 分子名称: | 2-(2-METHOXYETHOXY)ETHANOL, 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, 4-naphthalen-1-yl-~{N}-oxidanyl-benzamide, ... | | 著者 | Fadouloglou, V.E, Kotsifaki, D, Kokkinidis, M. | | 登録日 | 2017-06-07 | | 公開日 | 2018-06-20 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.498 Å) | | 主引用文献 | Crystal structure of the Bc1960 peptidoglycan N-acetylglucosamine deacetylase in complex with 4-naphthalen-1-yl-~{N}-oxidanyl-benzamide
To Be Published
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8JBA
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9RZZ
 | | PYCR1 in complex with pyrrolidine-1-sulfonic acid. | | 分子名称: | 1,2-ETHANEDIOL, Isoform 3 of Pyrroline-5-carboxylate reductase 1, mitochondrial, ... | | 著者 | Ragin-Oh, W, Ruszkowski, M, Czerwonka, D. | | 登録日 | 2025-07-16 | | 公開日 | 2025-10-15 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Crystallographic fragment screening reveals new starting points for PYCR1 inhibitor design.
Bioorg.Chem., 165, 2025
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5YPN
 | | Crystal structure of NDM-1 bound to hydrolyzed meropenem representing an EI2 complex | | 分子名称: | (2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-(dimethylcarbamoy l)pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid, Metallo-beta-lactamase NDM-1, SULFATE ION, ... | | 著者 | Feng, H, Liu, W, Wang, D. | | 登録日 | 2017-11-02 | | 公開日 | 2018-02-21 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | | 主引用文献 | The mechanism of NDM-1-catalyzed carbapenem hydrolysis is distinct from that of penicillin or cephalosporin hydrolysis.
Nat Commun, 8, 2017
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6BLR
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8IE8
 | | Crystal structure of DAPK1 in complex with isorhapontigenin | | 分子名称: | 5-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]benzene-1,3-diol, Death-associated protein kinase 1, SULFATE ION | | 著者 | Yokoyama, T. | | 登録日 | 2023-02-15 | | 公開日 | 2023-05-24 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Characterization of the molecular interactions between resveratrol derivatives and death-associated protein kinase 1.
Febs J., 290, 2023
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5I90
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8JM2
 | | Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant L331A from Prunus communis complexed with 2,2-dimethyl-4H-benzo[d][1,3]dioxine-6-carbaldehyde (Form B) | | 分子名称: | (R)-mandelonitrile lyase, 1,2-ETHANEDIOL, 2,2-dimethyl-4H-1,3-benzodioxine-6-carbaldehyde, ... | | 著者 | Zheng, Y.-C, Li, F.-L, Yu, H.-L, Xu, J.-H. | | 登録日 | 2023-06-04 | | 公開日 | 2024-06-12 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant L331A from Prunus communis complexed with 2,2-dimethyl-4H-benzo[d][1,3]dioxine-6-carbaldehyde (Form B)
To Be Published
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7R4O
 | | Structure of human hydroxyacid oxidase 1 bound with 2-((4H-1,2,4-triazol-3-yl)thio)-1-(4-(3-chlorophenyl)piperazin-1-yl)ethan-1-one | | 分子名称: | 2-((4H-1,2,4-triazol-3-yl)thio)-1-(4-(3-chlorophenyl)piperazin-1-yl)ethan-1-one, FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1 | | 著者 | Mackinnon, S, Bezerra, G.A, Krojer, T, Bradley, A.R, Talon, R, Brandeo-Neto, J, Douangamath, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Brennan, P.E, Yue, W.W. | | 登録日 | 2022-02-08 | | 公開日 | 2022-05-04 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Structure of human hydroxyacid oxidase 1 bound with 5-bromo-N-methyl-1H-indazole-3-carboxamide
To Be Published
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