4U7G
| Oxidized quinone reductase 2 in complex with CK2 inhibitor TBBz | 分子名称: | 4,5,6,7-TETRABROMO-BENZIMIDAZOLE, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | 著者 | Leung, K.K, Shilton, B.H. | 登録日 | 2014-07-30 | 公開日 | 2015-02-11 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | Quinone Reductase 2 Is an Adventitious Target of Protein Kinase CK2 Inhibitors TBBz (TBI) and DMAT. Biochemistry, 54, 2015
|
|
4U7F
| Reduced quinone reductase 2 in complex with CK2 inhibitor DMAT | 分子名称: | 4,5,6,7-TETRABROMO-N,N-DIMETHYL-1H-BENZIMIDAZOL-2-AMINE, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | 著者 | Leung, K.K, Shilton, B.H. | 登録日 | 2014-07-30 | 公開日 | 2015-02-11 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Quinone Reductase 2 Is an Adventitious Target of Protein Kinase CK2 Inhibitors TBBz (TBI) and DMAT. Biochemistry, 54, 2015
|
|
7QBB
| |
7Q9N
| Transthyretin complexed with (E)-4-(2-(naphthalen-2-yl)vinyl)benzene-1,2-diol | 分子名称: | 4-[(~{E})-2-naphthalen-2-ylethenyl]benzene-1,2-diol, Transthyretin | 著者 | Derbyshire, D.J, Hammarstrom, P, von Castelmur, E, Begum, A. | 登録日 | 2021-11-12 | 公開日 | 2022-11-23 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Transthyretin Binding Mode Dichotomy of Fluorescent trans -Stilbene Ligands. Acs Chem Neurosci, 14, 2023
|
|
7Q9L
| Transthyretin complexed with (E)-4-(2-(naphthalen-1-yl)vinyl)benzene-1,2-diol | 分子名称: | 4-[(~{E})-2-naphthalen-1-ylethenyl]benzene-1,2-diol, GLYCEROL, SODIUM ION, ... | 著者 | Derbyshire, D.J, Hammarstrom, P, von Castelmur, E, Begum, A. | 登録日 | 2021-11-12 | 公開日 | 2022-11-23 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Transthyretin Binding Mode Dichotomy of Fluorescent trans -Stilbene Ligands. Acs Chem Neurosci, 14, 2023
|
|
7Q9O
| Complex of Transthyretin with resveratrol exhibits multiple binding modes | 分子名称: | GLYCEROL, RESVERATROL, SODIUM ION, ... | 著者 | Derbyshire, D.J, Hammarstrom, P, von Castelmur, E, Begum, A. | 登録日 | 2021-11-12 | 公開日 | 2022-11-23 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Transthyretin Binding Mode Dichotomy of Fluorescent trans -Stilbene Ligands. Acs Chem Neurosci, 14, 2023
|
|
7R3X
| The crystal structure of the L439V variant of Pol2CORE in complex with DNA and an incoming nucleotide | 分子名称: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, ACETATE ION, CALCIUM ION, ... | 著者 | Barbari, S.R, Beach, A.K, Markgren, J.G, Parkash, V, Johansson, E, Shcherbakova, P.V. | 登録日 | 2022-02-08 | 公開日 | 2022-07-27 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.46 Å) | 主引用文献 | Enhanced polymerase activity permits efficient synthesis by cancer-associated DNA polymerase ε variants at low dNTP levels. Nucleic Acids Res., 50, 2022
|
|
7R4A
| PARP15 catalytic domain in complex with OUL188 | 分子名称: | 6,8-dimethyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | 著者 | Murthy, S, Maksimainen, M.M, Lehtio, L. | 登録日 | 2022-02-08 | 公開日 | 2023-01-25 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes. J.Med.Chem., 66, 2023
|
|
7QZJ
| |
6QO1
| Crystal structure of Borrelia (Borreliella) burgdorferi outer surface protein BBA69 | 分子名称: | Putative surface protein | 著者 | Brangulis, K, Akopjana, I, Petrovskis, I, Kazaks, A, Tars, K. | 登録日 | 2019-02-12 | 公開日 | 2019-06-26 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Crystal structure of Borrelia burgdorferi outer surface protein BBA69 in comparison to the paralogous protein CspA. Ticks Tick Borne Dis, 10, 2019
|
|
6O1H
| Tryptophan synthase Q114A mutant in complex with N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site, cesium ion at the metal coordination site, and 2-aminophenol quinonoid at the enzyme beta site | 分子名称: | (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-3-[(2-hydroxyphenyl)amino]propanoic acid, 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, CESIUM ION, ... | 著者 | Hilario, E, Dunn, M.F, Mueller, L.J, Fan, L. | 登録日 | 2019-02-19 | 公開日 | 2020-02-19 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | 主引用文献 | Crystal structure of Salmonella typhimurium Tryptophan Synthase mutant beta-Q114A with 2-({[4-(trifluoromethoxy)phenyl]sulfonyl}amino)ethyl dihydrogen phosphate (F9F) at the alpha-site, Cesium ion at the metal coordination site, and [3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl]-serine (PLS) at the beta-site. To be Published
|
|
6NXV
| Crystal structure of the theta class glutathione S-transferase from the citrus canker pathogen Xanthomonas axonopodis pv. citri, apo form | 分子名称: | CHLORIDE ION, DIMETHYL SULFOXIDE, Glutathione S-transferase | 著者 | Hilario, E, De Keyser, S, Fan, L. | 登録日 | 2019-02-10 | 公開日 | 2020-03-04 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Structural and biochemical characterization of a glutathione transferase from the citrus canker pathogen Xanthomonas. Acta Crystallogr D Struct Biol, 76, 2020
|
|
2MYV
| |
2MYW
| |
6QDZ
| P38 alpha complex with AR117045 | 分子名称: | 1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{S})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, Mitogen-activated protein kinase 14 | 著者 | Brown, D.G, Hurley, C, Irving, S.L. | 登録日 | 2019-01-03 | 公開日 | 2020-01-29 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | 主引用文献 | P38 alpha complex with AR117045 To Be Published
|
|
6OUY
| The crystal structure of the isolate tryptophan synthase alpha-chain from Salmonella enterica serovar typhimurium at 1.60 Angstrom resolution | 分子名称: | CHLORIDE ION, DIMETHYL SULFOXIDE, SULFATE ION, ... | 著者 | Hilario, E, Dunn, M.F, Mueller, L, Chang, C, Fan, L. | 登録日 | 2019-05-06 | 公開日 | 2020-05-06 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Backbone assignments and conformational dynamics in the S. typhimurium tryptophan synthase alpha-subunit from solution-state NMR. J.Biomol.Nmr, 74, 2020
|
|
6OSO
| The crystal structure of the isolate tryptophan synthase alpha-chain from Salmonella enterica serovar typhimurium at 1.75 Angstrom resolution | 分子名称: | CHLORIDE ION, DIMETHYL SULFOXIDE, SULFATE ION, ... | 著者 | Hilario, E, Dunn, M.F, Mueller, L, Chang, C, Fan, L. | 登録日 | 2019-05-01 | 公開日 | 2020-05-06 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Backbone assignments and conformational dynamics in the S. typhimurium tryptophan synthase alpha-subunit from solution-state NMR. J.Biomol.Nmr, 74, 2020
|
|
6SNU
| Crystal structure of the W60C mutant of the (S)-selective transaminase from Chromobacterium violaceum | 分子名称: | 1,2-ETHANEDIOL, Aspartate aminotransferase family protein, PYRIDOXAL-5'-PHOSPHATE | 著者 | Ruggieri, F, Gustafsson, C, Kimbung, R.Y, Walse, B, Logan, D.T, Berglund, P. | 登録日 | 2019-08-27 | 公開日 | 2019-10-09 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Crystal Structures Combined with Molecular Dynamics Reveal Altered Flow of Water in the Active Site of W60C Chromobacterium violaceum omega-transaminase Not Published
|
|
7SAN
| Crystal structure of human hypoxanthine guanine phosphoribzosyltransferase in complex with (4S,7S)-7-hydroxy-4-((guanin-9-yl)methyl)-2,5-dioxaheptan-1,7-diphosphonate | 分子名称: | ({(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2S)-2-hydroxy-2-phosphonoethoxy]propoxy}methyl)phosphonic acid, Hypoxanthine-guanine phosphoribosyltransferase | 著者 | Guddat, L.W, Keough, D.T. | 登録日 | 2021-09-22 | 公開日 | 2022-05-18 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.58155513 Å) | 主引用文献 | Stereo-Defined Acyclic Nucleoside Phosphonates are Selective and Potent Inhibitors of Parasite 6-Oxopurine Phosphoribosyltransferases. J.Med.Chem., 65, 2022
|
|
7OC1
| Structure of Pseudomonas aeruginosa FabF mutant C164Q in complex with Platensimycin | 分子名称: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Georgiou, C, Brenk, R, Espeland, L.O, Klein, R. | 登録日 | 2021-04-25 | 公開日 | 2021-08-25 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | An Experimental Toolbox for Structure-Based Hit Discovery for P. aeruginosa FabF, a Promising Target for Antibiotics. Chemmedchem, 16, 2021
|
|
7OC0
| Structure of Pseudomonas aeruginosa FabF mutant C164Q in complex with a ligand (2S,4R)-2-(thiophen-2-yl)thiazolidine-4-carboxylic acid | 分子名称: | (2S,4R)-2-(thiophen-2-yl)thiazolidine-4-carboxylic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE, ... | 著者 | Georgiou, C, Brenk, R, Espeland, L.O, Klein, R. | 登録日 | 2021-04-25 | 公開日 | 2021-08-25 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | An Experimental Toolbox for Structure-Based Hit Discovery for P. aeruginosa FabF, a Promising Target for Antibiotics. Chemmedchem, 16, 2021
|
|
7O46
| |
7OC8
| Trichoderma reesei Cel7A E212Q mutant in complex with pNPL | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, COBALT (II) ION, Exoglucanase 1, ... | 著者 | Haataja, T, Sandgren, M, Stahlberg, J. | 登録日 | 2021-04-26 | 公開日 | 2022-03-09 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Enzyme kinetics by GH7 cellobiohydrolases on chromogenic substrates is dictated by non-productive binding: insights from crystal structures and MD simulation. Febs J., 290, 2023
|
|
7NYT
| Trichoderma reesei Cel7A E212Q mutant in complex with lactose. | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, COBALT (II) ION, Exoglucanase 1, ... | 著者 | Haataja, T, Sandgren, M, Stahlberg, J. | 登録日 | 2021-03-23 | 公開日 | 2022-03-09 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.09 Å) | 主引用文献 | Enzyme kinetics by GH7 cellobiohydrolases on chromogenic substrates is dictated by non-productive binding: insights from crystal structures and MD simulation. Febs J., 290, 2023
|
|
7ORW
| Non-structural protein 10 (nsp10) from SARS CoV-2 in complex with fragment VT00265 | 分子名称: | 1H-benzimidazol-4-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | 著者 | Talibov, V.O, Kozielski, F, Sele, C, Lou, J, Dong, D, Wang, Q, Shi, X, Nyblom, M, Rogstam, A, Krojer, T, Knecht, W, Fisher, S.Z. | 登録日 | 2021-06-06 | 公開日 | 2021-10-20 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Identification of fragments binding to SARS-CoV-2 nsp10 reveals ligand-binding sites in conserved interfaces between nsp10 and nsp14/nsp16. Rsc Chem Biol, 3, 2022
|
|