7UYU
 
 | | Crystal structure of TYK2 kinase domain in complex with compound 30 | | 分子名称: | 2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrrolo[3,4-b]pyridin-5-one, Non-receptor tyrosine-protein kinase TYK2, SULFATE ION | | 著者 | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | | 登録日 | 2022-05-07 | | 公開日 | 2022-08-24 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis.
Bioorg.Med.Chem.Lett., 73, 2022
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7UYR
 | | Crystal structure of TYK2 kinase domain in complex with compound 12 | | 分子名称: | 2-(4-{[2-(2,6-difluorophenyl)-5-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}phenyl)-N-ethylacetamide, Non-receptor tyrosine-protein kinase TYK2 | | 著者 | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | | 登録日 | 2022-05-07 | | 公開日 | 2022-08-24 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis.
Bioorg.Med.Chem.Lett., 73, 2022
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6QMR
 | | Complement factor D in complex with the inhibitor (S)-2-(2-((3'-(1-amino-2-hydroxyethyl)-[1,1'-biphenyl]-3-yl)methoxy)phenyl)acetic acid | | 分子名称: | 2-[2-[[3-[3-[(1~{S})-1-azanyl-2-oxidanyl-ethyl]phenyl]phenyl]methoxy]phenyl]ethanoic acid, Complement factor D | | 著者 | Karki, R, Powers, J, Mainolfi, N, Anderson, K, Belanger, D, Liu, D, Jendza, K, Gelin, C.F, Solovay, C, Mac Sweeeny, A, Delgado, O, Crowley, M, Liao, S.-M, Argikar, U.A, Flohr, S, La Bonte, L.R, Lorthiois, E.L, Vulpetti, A, Cumin, F, Brown, A, Adams, C, Jaffee, B, Mogi, M. | | 登録日 | 2019-02-08 | | 公開日 | 2019-04-24 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Design, Synthesis, and Preclinical Characterization of Selective Factor D Inhibitors Targeting the Alternative Complement Pathway.
J.Med.Chem., 62, 2019
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6QMT
 | | Complement factor D in complex with the inhibitor 2-(2-(3'-(aminomethyl)-[1,1'-biphenyl]-3-carboxamido)phenyl)acetic acid | | 分子名称: | 2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid, Complement factor D | | 著者 | Karki, R, Powers, J, Mainolfi, N, Anderson, K, Belanger, D, Liu, D, Jendza, K, Gelin, C.F, Solovay, C, Mac Sweeeny, A, Delgado, O, Crowley, M, Liao, S.-M, Argikar, U.A, Flohr, S, La Bonte, L.R, Lorthiois, E.L, Vulpetti, A, Cumin, F, Brown, A, Adams, C, Jaffee, B, Mogi, M. | | 登録日 | 2019-02-08 | | 公開日 | 2019-04-24 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Design, Synthesis, and Preclinical Characterization of Selective Factor D Inhibitors Targeting the Alternative Complement Pathway.
J.Med.Chem., 62, 2019
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6QSW
 | | Complement factor B protease domain in complex with the reversible inhibitor N-(2-bromo-4-methylnaphthalen-1-yl)-4,5-dihydro-1H-imidazol-2-amine. | | 分子名称: | Complement factor B, SULFATE ION, ~{N}-(2-bromanyl-4-methyl-naphthalen-1-yl)-4,5-dihydro-1~{H}-imidazol-2-amine | | 著者 | Adams, C.M, Sellner, H, Ehara, T, Mac Sweeney, A, Crowley, M, Anderson, K, Karki, R, Mainolfi, N, Valeur, E, Sirockin, F, Gerhartz, B, Erbel, P, Hughes, N, Smith, T.M, Cumin, F, Argikar, U, Mogi, M, Sedrani, R, Wiesmann, C, Jaffee, B, Maibaum, J, Flohr, S, Harrison, R, Eder, J. | | 登録日 | 2019-02-22 | | 公開日 | 2019-03-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | | 主引用文献 | Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6QSX
 | | Complement factor B protease domain in complex with the reversible inhibitor ((2S,4S)-1-((5,7-dimethyl-1H-indol-4-yl)methyl)-4-methoxypiperidin-2-yl)methanol. | | 分子名称: | Complement factor B, SULFATE ION, ZINC ION, ... | | 著者 | Adams, C.M, Sellner, H, Ehara, T, Mac Sweeney, A, Crowley, M, Anderson, K, Karki, R, Mainolfi, N, Valeur, E, Sirockin, F, Gerhartz, B, Erbel, P, Hughes, N, Smith, T.M, Cumin, F, Argikar, U, Mogi, M, Sedrani, R, Wiesmann, C, Jaffee, B, Maibaum, J, Flohr, S, Harrison, R, Eder, J. | | 登録日 | 2019-02-22 | | 公開日 | 2019-03-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Proc.Natl.Acad.Sci.USA, 116, 2019
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5AEA
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5CLM
 | | 1,4-Oxazine BACE1 inhibitors | | 分子名称: | Beta-secretase 1, CHLORIDE ION, IODIDE ION, ... | | 著者 | Rombouts, F, Tresadern, G, Delgado, O, Martinez Lamenca, C, Van Gool, M, Garcia-Molina, A, Alonso De Diego, S, Oehlrich, D, Prokopcova, H, Alonso, J.M, Austin, N, Borghys, H, Van Brandt, S, Surkyn, M, De Cleyn, M, Vos, A, Alexander, R, MacDonald, G, Moechars, D, Trabanco, A, Gijsen, H. | | 登録日 | 2015-07-16 | | 公開日 | 2015-09-30 | | 最終更新日 | 2015-11-04 | | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | | 主引用文献 | 1,4-Oxazine beta-Secretase 1 (BACE1) Inhibitors: From Hit Generation to Orally Bioavailable Brain Penetrant Leads.
J.Med.Chem., 58, 2015
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8OM9
 | | MutSbeta bound to (CAG)2 DNA (open form) | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, DNA mismatch repair protein Msh2, DNA mismatch repair protein Msh3, ... | | 著者 | Lee, J.-H, Thomsen, M, Daub, H, Steinbacher, S, Sztyler, A, Thieulin-Pardo, G, Neudegger, T, Plotnikov, N, Iyer, R.R, Wilkinson, H, Monteagudo, E, Felsenfeld, D.P, Haque, T, Finley, M, Dominguez, C, Vogt, T.F, Prasad, B.C. | | 登録日 | 2023-03-31 | | 公開日 | 2023-05-24 | | 実験手法 | ELECTRON MICROSCOPY (3.32 Å) | | 主引用文献 | MutSbeta bound to (CAG)2 DNA (open form)
To Be Published
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8OLX
 | | MutSbeta bound to (CAG)2 DNA (canonical form) | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, DNA (25-MER), DNA mismatch repair protein Msh2, ... | | 著者 | Lee, J.-H, Thomsen, M, Daub, H, Steinbacher, S, Sztyler, A, Thieulin-Pardo, G, Neudegger, T, Plotnikov, N, Iyer, R.R, Wilkinson, H, Monteagudo, E, Felsenfeld, D.P, Haque, T, Finley, M, Dominguez, C, Vogt, T.F, Prasad, B.C. | | 登録日 | 2023-03-30 | | 公開日 | 2023-05-24 | | 実験手法 | ELECTRON MICROSCOPY (3.1 Å) | | 主引用文献 | MutSbeta bound to (CAG)2 DNA (canonical form)
To Be Published
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8OM5
 | | DNA-free open form of MutSbeta | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, DNA mismatch repair protein Msh2, DNA mismatch repair protein Msh3, ... | | 著者 | Lee, J.-H, Thomsen, M, Daub, H, Steinbacher, S, Sztyler, A, Thieulin-Pardo, G, Neudegger, T, Plotnikov, N, Iyer, R.R, Wilkinson, H, Monteagudo, E, Felsenfeld, D.P, Haque, T, Finley, M, Dominguez, C, Vogt, T.F, Prasad, B.C. | | 登録日 | 2023-03-31 | | 公開日 | 2023-05-24 | | 実験手法 | ELECTRON MICROSCOPY (3.52 Å) | | 主引用文献 | DNA-free open form of MutSbeta
To Be Published
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8OMO
 | | DNA-unbound MutSbeta-ATP complex (bent clamp form) | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, DNA mismatch repair protein Msh2, DNA mismatch repair protein Msh3, ... | | 著者 | Lee, J.-H, Thomsen, M, Daub, H, Steinbacher, S, Sztyler, A, Thieulin-Pardo, G, Neudegger, T, Plotnikov, N, Iyer, R.R, Wilkinson, H, Monteagudo, E, Felsenfeld, D.P, Haque, T, Finley, M, Dominguez, C, Vogt, T.F, Prasad, B.C. | | 登録日 | 2023-03-31 | | 公開日 | 2023-05-24 | | 実験手法 | ELECTRON MICROSCOPY (3.43 Å) | | 主引用文献 | DNA-unbound MutSbeta-ATP complex (bent clamp form)
To Be Published
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8OMA
 | | MutSbeta bound to 61bp homoduplex DNA | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, DNA mismatch repair protein Msh2, DNA mismatch repair protein Msh3, ... | | 著者 | Lee, J.-H, Thomsen, M, Daub, H, Steinbacher, S, Sztyler, A, Thieulin-Pardo, G, Neudegger, T, Plotnikov, N, Iyer, R.R, Wilkinson, H, Monteagudo, E, Felsenfeld, D.P, Haque, T, Finley, M, Dominguez, C, Vogt, T.F, Prasad, B.C. | | 登録日 | 2023-03-31 | | 公開日 | 2023-05-24 | | 実験手法 | ELECTRON MICROSCOPY (3.29 Å) | | 主引用文献 | MutSbeta bound to 61bp homoduplex DNA
To Be Published
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8OMQ
 | | DNA-unbound MutSbeta-ATP complex (straight clamp form) | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, DNA mismatch repair protein Msh2, DNA mismatch repair protein Msh3, ... | | 著者 | Lee, J.-H, Thomsen, M, Daub, H, Steinbacher, S, Sztyler, A, Thieulin-Pardo, G, Neudegger, T, Plotnikov, N, Iyer, R.R, Wilkinson, H, Monteagudo, E, Felsenfeld, D.P, Haque, T, Finley, M, Dominguez, C, Vogt, T.F, Prasad, B.C. | | 登録日 | 2023-03-31 | | 公開日 | 2023-05-24 | | 実験手法 | ELECTRON MICROSCOPY (3.11 Å) | | 主引用文献 | DNA-unbound MutSbeta-ATP complex (straight clamp form)
To Be Published
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6U9I
 | | Crystal structure of BvnE pinacolase from Penicillium brevicompactum | | 分子名称: | BvnE, DI(HYDROXYETHYL)ETHER, GLYCEROL | | 著者 | Ye, Y, Du, L, Zhang, X, Newmister, S.A, McCauley, M, Alegre-Requena, J.V, Zhang, W, Mu, S, Minami, A, Fraley, A.E, Adrover-Castellano, M.L, Carney, N, Shende, V.V, Oikawa, H, Kato, H, Tsukamoto, S, Paton, R.S, Williams, R.M, Sherman, D.H, Li, S. | | 登録日 | 2019-09-09 | | 公開日 | 2020-09-09 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.777 Å) | | 主引用文献 | Fungal-derived brevianamide assembly by a stereoselective semipinacolase.
Nat Catal, 3, 2020
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1QKK
 | | Crystal structure of the receiver domain and linker region of DctD from Sinorhizobium meliloti | | 分子名称: | C4-DICARBOXYLATE TRANSPORT TRANSCRIPTIONAL REGULATORY PROTEIN | | 著者 | Meyer, M.G, Park, S, Zeringue, L, Staley, M, Mckinstry, M, Kaufman, R.I, Zhang, H, Yan, D, Yennawar, N, Farber, G.K, Nixon, B.T. | | 登録日 | 1999-07-23 | | 公開日 | 2000-07-30 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | A dimeric two-component receiver domain inhibits the sigma54-dependent ATPase in DctD.
Faseb J., 15, 2001
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3ZYH
 | | CRYSTAL STRUCTURE OF PA-IL LECTIN COMPLEXED WITH GALBG0 AT 1.5 A RESOLUTION | | 分子名称: | 3-(beta-D-galactopyranosylthio)propanoic acid, CALCIUM ION, PA-I galactophilic lectin | | 著者 | Kadam, R.U, Bergmann, M, Hurley, M, Garg, D, Cacciarini, M, Swiderska, M.A, Nativi, C, Sattler, M, Smyth, A.R, Williams, P, Camara, M, Stocker, A, Darbre, T, Reymond, J.-L. | | 登録日 | 2011-08-23 | | 公開日 | 2011-09-21 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.501 Å) | | 主引用文献 | A Glycopeptide Dendrimer Inhibitor of the Galactose Specific Lectin Leca and of Pseudomonas Aeruginosa Biofilms
Angew.Chem.Int.Ed.Engl., 50, 2011
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3ZYB
 | | CRYSTAL STRUCTURE OF PA-IL LECTIN COMPLEXED WITH GALAG0 AT 2.3 A RESOLUTION | | 分子名称: | CALCIUM ION, GALA-LYS-PRO-LEUNH2, P-HYDROXYBENZOIC ACID, ... | | 著者 | Kadam, R.U, Bergmann, M, Hurley, M, Garg, D, Cacciarini, M, Swiderska, M.A, Nativi, C, Sattler, M, Smyth, A.R, Williams, P, Camara, M, Stocker, A, Darbre, T, Reymond, J.-L. | | 登録日 | 2011-08-19 | | 公開日 | 2011-09-21 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | | 主引用文献 | A Glycopeptide Dendrimer Inhibitor of the Galactose-Specific Lectin Leca and of Pseudomonas Aeruginosa Biofilms.
Angew.Chem.Int.Ed.Engl., 50, 2011
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3ZYF
 | | CRYSTAL STRUCTURE OF PA-IL LECTIN COMPLEXED WITH NPG AT 1.9 A RESOLUTION | | 分子名称: | 4-nitrophenyl beta-D-galactopyranoside, CALCIUM ION, PA-I GALACTOPHILIC LECTIN | | 著者 | Kadam, R.U, Bergmann, M, Hurley, M, Garg, D, Cacciarini, M, Swiderska, M.A, Nativi, C, Sattler, M, Smyth, A.R, Williams, P, Camara, M, Stocker, A, Darbre, T, Reymond, J.-L. | | 登録日 | 2011-08-22 | | 公開日 | 2011-09-21 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.944 Å) | | 主引用文献 | A Glycopeptide Dendrimer Inhibitor of the Galactose-Specific Lectin Leca and of Pseudomonas Aeruginosa Biofilms.
Angew.Chem.Int.Ed.Engl., 50, 2011
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5I4D
 | | 1.75 Angstrom Crystal Structure of Superantigen-like Protein, Exotoxin from Staphylococcus aureus, in Complex with Sialyl-LewisX. | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]2-acetamido-2-deoxy-alpha-D-glucopyranose, Superantigen-like protein, ... | | 著者 | Minasov, G, Nocadello, S, Shuvalova, L, Filippova, E.V, Halavaty, A, Dubrovska, I, Bagnoli, F, Falugi, F, Bottomley, M, Grandi, G, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | 登録日 | 2016-02-11 | | 公開日 | 2016-02-24 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | 1.75 Angstrom Crystal Structure of Superantigen-like Protein, Exotoxin from Staphylococcus aureus, in Complex with Sialyl-LewisX.
To Be Published
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7A9B
 | | Crystal structure of Shank1 PDZ domain with ARAP3-derived peptide | | 分子名称: | 1,2-ETHANEDIOL, SH3 and multiple ankyrin repeat domains protein 1,Arf-GAP with Rho-GAP domain, ANK repeat and PH domain-containing protein 3 | | 著者 | Mariam McAuley, M, Ali, M, Ivarsson, Y, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | 登録日 | 2020-09-01 | | 公開日 | 2020-10-21 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Crystal structure of Shank1 PDZ domain with ARAP3-derived peptide
to be published
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5KNI
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6P3O
 | | Tetrahydroprotoberberine N-methyltransferase in complex with (S)-cis-N-methylstylopine and S-adenosylhomocysteine | | 分子名称: | (5S,12bS)-5-methyl-6,7,12b,13-tetrahydro-2H,4H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquinolino[3,2-a]isoquinolin-5-ium, S-ADENOSYL-L-HOMOCYSTEINE, Tetrahydroprotoberberine N-methyltransferase | | 著者 | Lang, D.E, Morris, J.S, Rowley, M, Torres, M.A, Maksimovich, V.A, Facchini, P.J, Ng, K.K.S. | | 登録日 | 2019-05-24 | | 公開日 | 2019-08-14 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structure-function studies of tetrahydroprotoberberineN-methyltransferase reveal the molecular basis of stereoselective substrate recognition.
J.Biol.Chem., 294, 2019
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6Y8K
 | | Crystal structure of CD137 in complex with the cyclic peptide BCY10916 | | 分子名称: | 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one, 1,2-ETHANEDIOL, ACETATE ION, ... | | 著者 | Upadhyaya, P, Kublin, J, Dods, R, Kristensson, J, Lahdenranta, J, Kleyman, M, Repash, E, Ma, J, Mudd, G, Van Rietschoten, K, Haines, E, Harrison, H, Beswick, P, Chen, L, McDonnell, K, Battula, S, Hurov, K, Keen, N. | | 登録日 | 2020-03-05 | | 公開日 | 2021-02-03 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.011 Å) | | 主引用文献 | Anticancer immunity induced by a synthetic tumor-targeted CD137 agonist.
J Immunother Cancer, 9, 2021
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6P3M
 | | Tetrahydroprotoberberine N-methyltransferase in complex with S-adenosylhomocysteine | | 分子名称: | S-ADENOSYL-L-HOMOCYSTEINE, SULFATE ION, tetrahydroprotoberberine N-methyltransferase | | 著者 | Lang, D.E, Morris, J.S, Rowley, M, Torres, M.A, Maksimovich, V.A, Facchini, P.J, Ng, K.K.S. | | 登録日 | 2019-05-24 | | 公開日 | 2019-08-14 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structure-function studies of tetrahydroprotoberberineN-methyltransferase reveal the molecular basis of stereoselective substrate recognition.
J.Biol.Chem., 294, 2019
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