6I77
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![BU of 6i77 by Molmil](/molmil-images/mine/6i77) | Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative-4 | 分子名称: | (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[4-azanyl-2,3,5,6-tetrakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol, Galectin-3 | 著者 | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | 登録日 | 2018-11-15 | 公開日 | 2019-01-23 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.219 Å) | 主引用文献 | Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects. Org. Biomol. Chem., 17, 2019
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3ELA
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![BU of 3ela by Molmil](/molmil-images/mine/3ela) | Crystal structure of active site inhibited coagulation factor VIIA mutant in complex with soluble tissue factor | 分子名称: | CALCIUM ION, Coagulation factor VIIA heavy chain, Coagulation factor VIIA light chain, ... | 著者 | Bjelke, J.R, Fodje, M, Svensson, L.A. | 登録日 | 2008-09-21 | 公開日 | 2008-11-04 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Mechanism of the Ca2+-induced enhancement of the intrinsic factor VIIa activity J.Biol.Chem., 283, 2008
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7PHE
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![BU of 7phe by Molmil](/molmil-images/mine/7phe) | Chimeric carminomycin-4-O-methyltransferase (DnrK) with regions from 10-hydroxylase RdmB and 10-decarboxylase TamK | 分子名称: | Carminomycin 4-O-methyltransferase DnrK,Methyltransferase domain-containing protein,Aclacinomycin 10-hydroxylase RdmB, methyl (1R,2R,4S)-2-ethyl-2,4,5,7-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate | 著者 | Dinis, P, MetsaKetela, M. | 登録日 | 2021-08-17 | 公開日 | 2022-09-07 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | 主引用文献 | Evolution-inspired engineering of anthracycline methyltransferases. Pnas Nexus, 2, 2023
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7PZ1
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![BU of 7pz1 by Molmil](/molmil-images/mine/7pz1) | Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH8535 | 分子名称: | 1,2-ETHANEDIOL, 4-(4-bromanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(3-methoxy-4-methyl-phenyl)piperidine-1-carboxamide, GLYCEROL, ... | 著者 | Scaletti, E.R, Helleday, T, Stenmark, P. | 登録日 | 2021-10-11 | 公開日 | 2022-11-02 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | Optimization of N-Piperidinyl-Benzimidazolone Derivatives as Potent and Selective Inhibitors of 8-Oxo-Guanine DNA Glycosylase 1. Chemmedchem, 18, 2023
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6I78
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![BU of 6i78 by Molmil](/molmil-images/mine/6i78) | Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative 5 | 分子名称: | (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,5,6-tetrakis(fluoranyl)-4-(methylamino)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, Galectin-3 | 著者 | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | 登録日 | 2018-11-15 | 公開日 | 2019-01-23 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | 主引用文献 | Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects. Org. Biomol. Chem., 17, 2019
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7Q3J
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![BU of 7q3j by Molmil](/molmil-images/mine/7q3j) | Computationally designed thioredoxin subjected to stability optimizing mutations. | 分子名称: | GLYCEROL, MM9 | 著者 | Norrild, R.K, Johansson, K.E, O'Shea, C, Lindorff-Larsen, K, Winther, J.R, Morth, J.P. | 登録日 | 2021-10-27 | 公開日 | 2022-11-16 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Increasing protein stability by inferring substitution effects from high-throughput experiments. Cell Rep Methods, 2, 2022
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3EXR
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![BU of 3exr by Molmil](/molmil-images/mine/3exr) | |
7PX1
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![BU of 7px1 by Molmil](/molmil-images/mine/7px1) | Conotoxin from Conus mucronatus | 分子名称: | CADMIUM ION, Conus mucronatus, IODIDE ION | 著者 | Mueller, E, Hackney, C.M, Ellgaard, L, Morth, J.P. | 登録日 | 2021-10-07 | 公開日 | 2022-11-02 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | 主引用文献 | A previously unrecognized superfamily of macro-conotoxins includes an inhibitor of the sensory neuron calcium channel Cav2.3. Plos Biol., 21, 2023
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7PX2
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![BU of 7px2 by Molmil](/molmil-images/mine/7px2) | Conotoxin Mu8.1 from Conus mucronatus | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Conotoxin Mu8.1 | 著者 | Mueller, E, Hackney, C, Ellgaard, L, Morth, J.P. | 登録日 | 2021-10-07 | 公開日 | 2022-11-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | 主引用文献 | A previously unrecognized superfamily of macro-conotoxins includes an inhibitor of the sensory neuron calcium channel Cav2.3. Plos Biol., 21, 2023
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7Q3K
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![BU of 7q3k by Molmil](/molmil-images/mine/7q3k) | Computationally designed thioredoxin subjected to stability optimizing mutations. | 分子名称: | SULFATE ION, eMM9 | 著者 | Norrild, R.K, Johansson, K.E, O'Shea, C, Lindorff-Larsen, K, Winther, J.R, Morth, J.P. | 登録日 | 2021-10-27 | 公開日 | 2022-11-16 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Increasing protein stability by inferring substitution effects from high-throughput experiments. Cell Rep Methods, 2, 2022
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5FHO
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![BU of 5fho by Molmil](/molmil-images/mine/5fho) | Crystal structure of the GluA2 ligand-binding domain (S1S2J) in complex with (S)-2-Amino-3-(5-(2-(3-chlorobenzyl)-2H-tetrazol-5-yl)-3-hydroxyisoxazol-4-yl)propanoic acid at 2.3 A resolution | 分子名称: | (1S)-1-carboxy-2-(5-{2-[(3-chlorophenyl)methyl]-2H-tetrazol-5-yl}-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)ethan-1-aminium, 1,2-ETHANEDIOL, CHLORIDE ION, ... | 著者 | Frydenvang, K, Kastrup, J.S. | 登録日 | 2015-12-22 | 公開日 | 2016-03-02 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Tweaking Subtype Selectivity and Agonist Efficacy at (S)-2-Amino-3-(3-hydroxy-5-methyl-isoxazol-4-yl)propionic acid (AMPA) Receptors in a Small Series of BnTetAMPA Analogues. J.Med.Chem., 59, 2016
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3FDY
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![BU of 3fdy by Molmil](/molmil-images/mine/3fdy) | Pyranose 2-oxidase thermostable triple mutant, T169G/E542K/V546C | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, Pyranose oxidase (Pyranose 2-oxidase) | 著者 | Tan, T.C, Divne, C. | 登録日 | 2008-11-26 | 公開日 | 2009-03-31 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | A thermostable triple mutant of pyranose 2-oxidase from Trametes multicolor with improved properties for biotechnological applications Biotechnol J, 4, 2009
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7Q96
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![BU of 7q96 by Molmil](/molmil-images/mine/7q96) | Keap1 compound complex | 分子名称: | 4-[(5S,8R)-5-(dimethylcarbamoyl)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]benzoic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | 著者 | Johansson, P. | 登録日 | 2021-11-12 | 公開日 | 2022-03-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.415 Å) | 主引用文献 | Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction. J.Med.Chem., 65, 2022
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7Q6S
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![BU of 7q6s by Molmil](/molmil-images/mine/7q6s) | Keap1 compound complex | 分子名称: | (5S,8R)-16-(2,1,3-benzoxadiazol-4-yl)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide, CHLORIDE ION, Kelch-like ECH-associated protein 1 | 著者 | Johansson, P. | 登録日 | 2021-11-09 | 公開日 | 2022-03-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.143 Å) | 主引用文献 | Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction. J.Med.Chem., 65, 2022
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7QB4
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![BU of 7qb4 by Molmil](/molmil-images/mine/7qb4) | Mus Musculus Acetylcholinesterase in complex with 7-[(1-benzylpiperidin-3-yl)methoxy]-3,4-dimethyl-2H-chromen-2-one | 分子名称: | 1,2-ETHANEDIOL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ... | 著者 | Ekstrom, F.J, Forsgren, N. | 登録日 | 2021-11-18 | 公開日 | 2022-04-06 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.500011 Å) | 主引用文献 | Dual Reversible Coumarin Inhibitors Mutually Bound to Monoamine Oxidase B and Acetylcholinesterase Crystal Structures. Acs Med.Chem.Lett., 13, 2022
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7QAK
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![BU of 7qak by Molmil](/molmil-images/mine/7qak) | Mus Musculus Acetylcholinesterase in complex with 7-[(4-{[benzyl(methyl)amino]methyl}benzyl)oxy]-4-(hydroxymethyl)-2H-chromen-2-one | 分子名称: | 1,2-ETHANEDIOL, 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, ... | 著者 | Ekstrom, F.J, Forsgren, N. | 登録日 | 2021-11-17 | 公開日 | 2022-04-06 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.60000324 Å) | 主引用文献 | Dual Reversible Coumarin Inhibitors Mutually Bound to Monoamine Oxidase B and Acetylcholinesterase Crystal Structures. Acs Med.Chem.Lett., 13, 2022
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3DL7
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![BU of 3dl7 by Molmil](/molmil-images/mine/3dl7) | Aged Form of Mouse Acetylcholinesterase Inhibited by Tabun- Update | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, CHLORIDE ION, ... | 著者 | Carletti, E, Li, H, Li, B, Ekstrom, F, Nicolet, Y, Loiodice, M, Gillon, E, Froment, M.T, Lockridge, O, Schopfer, L.M, Masson, P, Nachon, F. | 登録日 | 2008-06-26 | 公開日 | 2008-12-02 | 最終更新日 | 2021-03-31 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Aging of Cholinesterases Phosphylated by Tabun Proceeds through O-Dealkylation. J.Am.Chem.Soc., 130, 2008
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3DOS
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![BU of 3dos by Molmil](/molmil-images/mine/3dos) | Crystal structure of the complex of the Caf1M chaperone with the mini-fiber of two Caf1 subunits (Caf1:Caf1), carrying the Thr7Phe and Ala9Val mutations in the Gd donor strand | 分子名称: | Chaperone protein caf1M, F1 capsule antigen | 著者 | Fooks, L.J, Yu, X, Moslehi-Mohebi, E, Tischenko, V, Knight, S.D, MacIntyre, S, Zavialov, A.V. | 登録日 | 2008-07-06 | 公開日 | 2009-07-14 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Hydrophobicity and rigidity of binding segments enable CAF1M chaperone to act as assembly catalyst TO BE PUBLISHED
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7Q6C
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![BU of 7q6c by Molmil](/molmil-images/mine/7q6c) | complement C6 FIM1-2 bound to CP010 antibody | 分子名称: | ACETATE ION, CP010 heavy chain, CP010 light chain, ... | 著者 | Olesen, H.G, Andersen, G.R. | 登録日 | 2021-11-06 | 公開日 | 2022-05-25 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.29274 Å) | 主引用文献 | Development, Characterization, and in vivo Validation of a Humanized C6 Monoclonal Antibody that Inhibits the Membrane Attack Complex. J Innate Immun, 2022
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5FUM
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![BU of 5fum by Molmil](/molmil-images/mine/5fum) | Mus musculus acetylcholinesterase in complex with AL200 | 分子名称: | 2-(2-METHOXYETHOXY)ETHANOL, 2-(biphenyl-4-yloxy)-1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]ethanone, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | 著者 | Knutsson, S, Engdahl, C, Ekstrom, F, Linusson, A. | 登録日 | 2016-01-28 | 公開日 | 2016-09-21 | 最終更新日 | 2018-01-17 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Discovery of Selective Inhibitors Targeting Acetylcholinesterase 1 from Disease-Transmitting Mosquitoes. J.Med.Chem., 17, 2016
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7QP8
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![BU of 7qp8 by Molmil](/molmil-images/mine/7qp8) | Crystal structure of Vibrio alkaline phosphatase with bound HEPES | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Alkaline phosphatase, CHLORIDE ION, ... | 著者 | Markusson, S, Hjorleifsson, J.G, Kursula, P, Asgeirsson, B. | 登録日 | 2022-01-03 | 公開日 | 2022-11-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Structural Characterization of Functionally Important Chloride Binding Sites in the Marine Vibrio Alkaline Phosphatase. Biochemistry, 61, 2022
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7QFY
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![BU of 7qfy by Molmil](/molmil-images/mine/7qfy) | Fusarium oxysporum M36 protease without the propeptide | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Extracellular metalloproteinase, ... | 著者 | Wilkens, C, Qiu, J, Meyer, A.S, Morth, J.P. | 登録日 | 2021-12-07 | 公開日 | 2022-12-21 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | 主引用文献 | Fusarium oxysporum M36 protease without the propeptide To Be Published
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5FPQ
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![BU of 5fpq by Molmil](/molmil-images/mine/5fpq) | Structure of Homo sapiens acetylcholinesterase phosphonylated by sarin. | 分子名称: | ACETYLCHOLINESTERASE, PENTAETHYLENE GLYCOL | 著者 | Allgardsson, A, Berg, L, Akfur, C, Hornberg, A, Worek, F, Linusson, A, Ekstrom, F. | 登録日 | 2015-12-02 | 公開日 | 2016-05-11 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structure of a Prereaction Complex between the Nerve Agent Sarin, its Biological Target Acetylcholinesterase, and the Antidote Hi-6. Proc.Natl.Acad.Sci.USA, 113, 2016
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7QLS
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![BU of 7qls by Molmil](/molmil-images/mine/7qls) | CRYSTAL STRUCTURE OF E.coli ALCOHOL DEHYDROGENASE - FucO MUTANT N151G, L259V COMPLEXED WITH FE, NADH, AND DIMETHOXYPHENYL ACETAMIDE | 分子名称: | 2-(3,4-dimethoxyphenyl)ethanamide, ADENOSINE-5-DIPHOSPHORIBOSE, FE (III) ION, ... | 著者 | Sridhar, S, Kiema, T.R, Wierenga, R.K, Widersten, M. | 登録日 | 2021-12-20 | 公開日 | 2022-12-28 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Crystal structures and kinetic studies of a laboratory evolved aldehyde reductase explain the dramatic shift of its new substrate specificity. Iucrj, 10, 2023
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3EAO
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![BU of 3eao by Molmil](/molmil-images/mine/3eao) | Crystal structure of recombinant rat selenoprotein thioredoxin reductase 1 with oxidized C-terminal tail | 分子名称: | FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Thioredoxin reductase 1, ... | 著者 | Sandalova, T, Cheng, Q, Lindqvist, Y, Arner, E. | 登録日 | 2008-08-26 | 公開日 | 2008-12-02 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | 主引用文献 | Crystal structure and catalysis of the selenoprotein thioredoxin reductase 1. J.Biol.Chem., 284, 2009
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