5IL3
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![BU of 5il3 by Molmil](/molmil-images/mine/5il3) | Tobacco 5-epi-aristolochene synthase with MOPSO buffer molecule and Mg2+ ions | 分子名称: | (2R)-2-hydroxy-3-(morpholin-4-yl)propane-1-sulfonic acid, (2S)-2-hydroxy-3-(morpholin-4-yl)propane-1-sulfonic acid, 5-epi-aristolochene synthase, ... | 著者 | Koo, H.J, Louie, G.V, Xu, Y, Bowman, M, Noel, J.P. | 登録日 | 2016-03-04 | 公開日 | 2017-03-08 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Small-molecule buffer components can directly affect terpene-synthase activity by interacting with the substrate-binding site of the enzyme To Be Published
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5WGC
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![BU of 5wgc by Molmil](/molmil-images/mine/5wgc) | propionyl-DpsC in complex with oxetane-bearing probe | 分子名称: | (3-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}oxetan-3-yl)acetic acid, Daunorubicin-doxorubicin polyketide synthase | 著者 | Milligan, J.C, Ellis, B.D, White, A.R, Vanderwal, C.D, Tsai, S.C. | 登録日 | 2017-07-13 | 公開日 | 2018-04-18 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | An Oxetane-Based Polyketide Surrogate To Probe Substrate Binding in a Polyketide Synthase. J. Am. Chem. Soc., 140, 2018
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5ILH
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![BU of 5ilh by Molmil](/molmil-images/mine/5ilh) | Tobacco 5-epi-aristolochene synthase with CAPSO buffer molecule and Ca2+ ions | 分子名称: | (2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid, (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid, 5-epi-aristolochene synthase, ... | 著者 | Koo, H.J, Louie, G.V, Xu, Y, Bowman, M, Noel, J.P. | 登録日 | 2016-03-04 | 公開日 | 2017-03-08 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Small-molecule buffer components can directly affect terpene-synthase activity by interacting with the substrate-binding site of the enzyme To Be Published
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5WGM
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![BU of 5wgm by Molmil](/molmil-images/mine/5wgm) | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with ACY-1083 | 分子名称: | 1,2-ETHANEDIOL, 2-[(4,4-difluoro-1-phenylcyclohexyl)amino]-N-hydroxypyrimidine-5-carboxamide, DI(HYDROXYETHYL)ETHER, ... | 著者 | Porter, N.J, Christianson, D.W. | 登録日 | 2017-07-14 | 公開日 | 2017-12-06 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Unusual zinc-binding mode of HDAC6-selective hydroxamate inhibitors. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6IDN
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![BU of 6idn by Molmil](/molmil-images/mine/6idn) | Crystal structure of ICChI chitinase from ipomoea carnea | 分子名称: | CALCIUM ION, ICChI, a glycosylated chitinase, ... | 著者 | Kumar, S, Kumar, A, Patel, A.K. | 登録日 | 2018-09-10 | 公開日 | 2018-11-21 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | TIM barrel fold and glycan moieties in the structure of ICChI, a protein with chitinase and lysozyme activity. Phytochemistry, 170, 2020
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5WGY
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![BU of 5wgy by Molmil](/molmil-images/mine/5wgy) | Crystal Structure of MalA' C112S/C128S, malbrancheamide B complex | 分子名称: | (5aS,12aS,13aS)-9-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, CADMIUM ION, CHLORIDE ION, ... | 著者 | Fraley, A.E, Smith, J.L. | 登録日 | 2017-07-14 | 公開日 | 2017-08-16 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids. J. Am. Chem. Soc., 139, 2017
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5IIO
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![BU of 5iio by Molmil](/molmil-images/mine/5iio) | Crystal structure of the DNA polymerase lambda binary complex | 分子名称: | DNA (5'-D(*CP*AP*GP*TP*AP*C)-3'), DNA (5'-D(*CP*GP*GP*CP*(8OG)P*GP*TP*AP*CP*TP*G)-3'), DNA (5'-D(P*GP*CP*CP*G)-3'), ... | 著者 | Burak, M.J, Guja, K.E, Garcia-Diaz, M. | 登録日 | 2016-03-01 | 公開日 | 2016-08-17 | 最終更新日 | 2016-09-28 | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | 主引用文献 | A fidelity mechanism in DNA polymerase lambda promotes error-free bypass of 8-oxo-dG. Embo J., 35, 2016
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6I5H
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![BU of 6i5h by Molmil](/molmil-images/mine/6i5h) | Crystal structure of CLK1 in complex with furanopyrimidin VN412 | 分子名称: | 1,2-ETHANEDIOL, 5-(1-methylpyrazol-4-yl)-3-(3-phenoxyphenyl)furo[3,2-b]pyridine, Dual specificity protein kinase CLK1, ... | 著者 | Schroeder, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2018-11-13 | 公開日 | 2019-01-16 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | 主引用文献 | Furo[3,2-b]pyridine: A Privileged Scaffold for Highly Selective Kinase Inhibitors and Effective Modulators of the Hedgehog Pathway. Angew. Chem. Int. Ed. Engl., 58, 2019
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5WHC
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![BU of 5whc by Molmil](/molmil-images/mine/5whc) | USP7 in complex with Cpd2 (4-(3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl)phenol) | 分子名称: | 4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol, GLYCEROL, Ubiquitin carboxyl-terminal hydrolase 7 | 著者 | Murray, J.M, Rouge, L. | 登録日 | 2017-07-16 | 公開日 | 2017-12-13 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.548 Å) | 主引用文献 | Discovery of Small-Molecule Inhibitors of Ubiquitin Specific Protease 7 (USP7) Using Integrated NMR and in Silico Techniques. J. Med. Chem., 60, 2017
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5WI0
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![BU of 5wi0 by Molmil](/molmil-images/mine/5wi0) | |
6I5Q
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![BU of 6i5q by Molmil](/molmil-images/mine/6i5q) | Papaver somniferum O-methyltransferase 1 | 分子名称: | O-methyltransferase 1 | 著者 | Cabry, M.P, Offen, W.A, Winzer, T, Li, Y, Graham, I.A, Davies, G.J, Saleh, P. | 登録日 | 2018-11-14 | 公開日 | 2019-03-27 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (3.05 Å) | 主引用文献 | Structure of Papaver somniferum O-Methyltransferase 1 Reveals Initiation of Noscapine Biosynthesis with Implications for Plant Natural Product Methylation Acs Catalysis, 2019
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5WSA
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![BU of 5wsa by Molmil](/molmil-images/mine/5wsa) | Pyruvate kinase (PYK) from Mycobacterium tuberculosis in complex with Oxalate and allosteric activator Glucose 6-Phosphate | 分子名称: | 6-O-phosphono-alpha-D-glucopyranose, MAGNESIUM ION, OXALATE ION, ... | 著者 | Zhong, W, Cai, Q, El Sahili, A, Lescar, J, Dedon, P.C. | 登録日 | 2016-12-06 | 公開日 | 2017-11-15 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | 主引用文献 | Allosteric pyruvate kinase-based "logic gate" synergistically senses energy and sugar levels in Mycobacterium tuberculosis. Nat Commun, 8, 2017
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6I6L
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![BU of 6i6l by Molmil](/molmil-images/mine/6i6l) | Papaver somniferum O-methyltransferase 1 | 分子名称: | O-methyltransferase 1, S-ADENOSYL-L-HOMOCYSTEINE, Tetrahydrocolumbamine | 著者 | Cabry, M.P, Offen, W.A, Winzer, T, Li, Y, Graham, I.A, Davies, G.J, Saleh, P. | 登録日 | 2018-11-15 | 公開日 | 2019-03-27 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | 主引用文献 | Structure of Papaver somniferum O-Methyltransferase 1 Reveals Initiation of Noscapine Biosynthesis with Implications for Plant Natural Product Methylation Acs Catalysis, 2019
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5IJR
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![BU of 5ijr by Molmil](/molmil-images/mine/5ijr) | X-ray structure of neuropilin-1 b1 domain complexed with Arg-1 ligand. | 分子名称: | DIMETHYL SULFOXIDE, L-HOMOARGININE, Neuropilin-1 | 著者 | Fotinou, C, Rana, R, Djordjevic, S, Yelland, T. | 登録日 | 2016-03-02 | 公開日 | 2017-03-29 | 最終更新日 | 2018-07-11 | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | 主引用文献 | Architecture and hydration of the arginine-binding site of neuropilin-1. FEBS J., 285, 2018
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6I75
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![BU of 6i75 by Molmil](/molmil-images/mine/6i75) | Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative 2 | 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-oxidanyl-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 (1.171 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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6I25
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![BU of 6i25 by Molmil](/molmil-images/mine/6i25) | Flavin Analogue Sheds Light on Light-Oxygen-Voltage Domain Mechanism | 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, Aureochrome1-like protein, CHLORIDE ION, ... | 著者 | Rizkallah, P.J, Kalvaitis, M.E. | 登録日 | 2018-10-31 | 公開日 | 2019-06-19 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | 主引用文献 | A Noncanonical Chromophore Reveals Structural Rearrangements of the Light-Oxygen-Voltage Domain upon Photoactivation. Biochemistry, 58, 2019
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5IK4
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![BU of 5ik4 by Molmil](/molmil-images/mine/5ik4) | Laminin A2LG45 C-form, Apo. | 分子名称: | 2-acetamido-2-deoxy-alpha-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | 著者 | Briggs, D.C, Hohenester, E, Campbell, K.P. | 登録日 | 2016-03-03 | 公開日 | 2016-08-10 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | 主引用文献 | Structural basis of laminin binding to the LARGE glycans on dystroglycan. Nat.Chem.Biol., 12, 2016
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6I20
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![BU of 6i20 by Molmil](/molmil-images/mine/6i20) | Flavin Analogue Sheds Light on Light-Oxygen-Voltage Domain Mechanism | 分子名称: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, ... | 著者 | Rizkallah, P.J, Kalvaitis, M.E, Allemann, R.K, Mart, R.J, Johnson, L.A. | 登録日 | 2018-10-31 | 公開日 | 2019-05-29 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.37 Å) | 主引用文献 | A Noncanonical Chromophore Reveals Structural Rearrangements of the Light-Oxygen-Voltage Domain upon Photoactivation. Biochemistry, 58, 2019
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5IKK
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6I2Q
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![BU of 6i2q by Molmil](/molmil-images/mine/6i2q) | Crystal structure of the wild-type SucA domain of Mycobacterium smegmatis KGD (alpha-ketoglutarate decarboxylase), in complex with GarA | 分子名称: | CALCIUM ION, Glycogen accumulation regulator GarA, MAGNESIUM ION, ... | 著者 | Wagner, T, Bellinzoni, M, Alzari, P.M. | 登録日 | 2018-11-01 | 公開日 | 2019-05-22 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Structural insights into the functional versatility of an FHA domain protein in mycobacterial signaling. Sci.Signal., 12, 2019
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5WKG
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![BU of 5wkg by Molmil](/molmil-images/mine/5wkg) | Crystal Structure of Human CD1b in Complex with PA | 分子名称: | (2R)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Shahine, A, Gras, S, Rossjohn, J. | 登録日 | 2017-07-25 | 公開日 | 2017-11-01 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | 主引用文献 | A molecular basis of human T cell receptor autoreactivity toward self-phospholipids. Sci Immunol, 2, 2017
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5WKJ
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![BU of 5wkj by Molmil](/molmil-images/mine/5wkj) | 2.05 A resolution structure of MERS 3CL protease in complex with inhibitor GC376 | 分子名称: | (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, CALCIUM ION, ... | 著者 | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Chang, K.O, Groutas, W.C. | 登録日 | 2017-07-25 | 公開日 | 2018-04-04 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element. Eur J Med Chem, 150, 2018
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5IQY
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![BU of 5iqy by Molmil](/molmil-images/mine/5iqy) | Structure of apo-Dehydroascorbate Reductase from Pennisetum Glaucum phased by Iodide-SAD method | 分子名称: | Dehydroascorbate reductase, IODIDE ION | 著者 | Das, B.K, Kumar, A, Manidola, P, Arockiasamy, A. | 登録日 | 2016-03-11 | 公開日 | 2016-05-04 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Non-native ligands define the active site of Pennisetum glaucum (L.) R. Br dehydroascorbate reductase Biochem.Biophys.Res.Commun., 473, 2016
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5WKK
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![BU of 5wkk by Molmil](/molmil-images/mine/5wkk) | 1.55 A resolution structure of MERS 3CL protease in complex with inhibitor GC813 | 分子名称: | (1R,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, MAGNESIUM ION, ... | 著者 | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Chang, K.O, Groutas, W.C. | 登録日 | 2017-07-25 | 公開日 | 2018-04-04 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element. Eur J Med Chem, 150, 2018
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5WKM
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![BU of 5wkm by Molmil](/molmil-images/mine/5wkm) | 2.25 A resolution structure of MERS 3CL protease in complex with piperidine-based peptidomimetic inhibitor 21 | 分子名称: | (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Orf1a protein | 著者 | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Chang, K.O, Groutas, W.C. | 登録日 | 2017-07-25 | 公開日 | 2018-04-04 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element. Eur J Med Chem, 150, 2018
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