4MZ4
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![BU of 4mz4 by Molmil](/molmil-images/mine/4mz4) | Discovery of an Irreversible HCV NS5B Polymerase Inhibitor | Descriptor: | 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid, PHOSPHATE ION, RNA-directed RNA polymerase | Authors: | Zeng, Q, Anilkumar, G.N, Rosenblum, S.B, Huang, H.-C, Lesburg, C.A, Jiang, Y, Selyutin, O, Chan, T.-Y, Bennett, F, Chen, K.X, Venkatraman, S, Sannigrahi, M, Velazquez, F, Duca, J.S, Gavalas, S, Huang, Y, Pu, H, Wang, L, Pinto, P, Vibulbhan, B, Agrawal, S, Ferrari, E, Jiang, C.-K, Li, C, Hesk, D, Gesell, J, Sorota, S, Shih, N.-Y, Njoroge, F.G, Kozlowski, J.A. | Deposit date: | 2013-09-29 | Release date: | 2013-12-11 | Last modified: | 2013-12-18 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Discovery of an irreversible HCV NS5B polymerase inhibitor. Bioorg.Med.Chem.Lett., 23, 2013
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7DXM
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![BU of 7dxm by Molmil](/molmil-images/mine/7dxm) | Crystal structure of DltD | Descriptor: | Protein DltD, SULFATE ION | Authors: | Yan, X.X, Zeng, Q, Tian, L.F. | Deposit date: | 2021-01-19 | Release date: | 2021-07-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.96 Å) | Cite: | Crystal Structure of an O-acyltransfer Terminal Protein stDltD and Its Implications for dlt Operon-mediated D-alanylation of S. thermophilus. Prog.Biochem.Biophys., 48, 2022
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2YOJ
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![BU of 2yoj by Molmil](/molmil-images/mine/2yoj) | HCV NS5B polymerase complexed with pyridonylindole compound | Descriptor: | 4-fluoranyl-6-[(7-fluoranyl-4-oxidanylidene-3H-quinazolin-6-yl)methyl]-8-(2-oxidanylidene-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid, PHOSPHATE ION, RNA-DIRECTED RNA POLYMERASE | Authors: | Chen, K.X, Venkatraman, S, Anilkumar, G.N, Zeng, Q, Lesburg, C.A, Vibulbhan, B, Yang, W, Velazquez, F, Chan, T.-Y, Bennett, F, Sannigrahi, M, Jiang, Y, Duca, J.S, Pinto, P, Gavalas, S, Huang, Y, Wu, W, Selyutin, O, Agrawal, S, Feld, B, Huang, H.-C, Li, C, Cheng, K.-C, Shih, N.-Y, Kozlowski, J.A, Rosenblum, S.B, Njoroge, F.G. | Deposit date: | 2012-10-24 | Release date: | 2013-10-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Discovery of Sch 900188: A Potent Hepatitis C Virus Ns5B Polymerase Inhibitor Prodrug as a Development Candidate Acs Med.Chem.Lett., 5, 2014
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1J1L
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![BU of 1j1l by Molmil](/molmil-images/mine/1j1l) | Crystal structure of human Pirin: a Bcl-3 and Nuclear factor I interacting protein and a cupin superfamily member | Descriptor: | FE (II) ION, Pirin | Authors: | Pang, H, Bartlam, M, Zeng, Q, Gao, G.F, Rao, Z. | Deposit date: | 2002-12-10 | Release date: | 2003-12-16 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of human pirin: an iron-binding nuclear protein and transcription cofactor J.Biol.Chem., 279, 2004
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1PFT
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![BU of 1pft by Molmil](/molmil-images/mine/1pft) | N-TERMINAL DOMAIN OF TFIIB, NMR | Descriptor: | TFIIB, ZINC ION | Authors: | Zhu, W, Zeng, Q, Colangelo, C.M, Lewis, L.M, Summers, M.F, Scott, R.A. | Deposit date: | 1996-03-27 | Release date: | 1996-08-17 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | The N-terminal domain of TFIIB from Pyrococcus furiosus forms a zinc ribbon. Nat.Struct.Biol., 3, 1996
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5J5N
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![BU of 5j5n by Molmil](/molmil-images/mine/5j5n) | |
5J4U
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![BU of 5j4u by Molmil](/molmil-images/mine/5j4u) | |
3U4R
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![BU of 3u4r by Molmil](/molmil-images/mine/3u4r) | Novel HCV NS5B polymerase Inhibitors: Discovery of Indole C2 Acyl sulfonamides | Descriptor: | 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-N-({3-[(methylsulfonyl)amino]phenyl}sulfonyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide, RNA-directed RNA polymerase | Authors: | Anilkumar, G.N, Selyutin, O, Rosenblum, S.B, Zeng, Q, Jiang, Y, Chan, T.-Y, Pu, H, Wang, L, Bennett, F, Chen, K.X, Lesburg, C.A, Duca, J.S, Gavalas, S, Huang, Y, Pinto, P, Sannagrahi, M, Velazquez, F, Venkataraman, S, Vilbubhan, B, Agrawal, S, Ferrari, E, Jiang, C.-K, Huang, H.-C, Shih, N.-Y, Njoroge, F.G, Kozlowski, J.A. | Deposit date: | 2011-10-10 | Release date: | 2011-12-07 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | II. Novel HCV NS5B polymerase inhibitors: Discovery of indole C2 acyl sulfonamides. Bioorg.Med.Chem.Lett., 22, 2012
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3U4O
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![BU of 3u4o by Molmil](/molmil-images/mine/3u4o) | Novel HCV NS5B polymerase Inhibitors: Discovery of Indole C2 Acyl sulfonamides | Descriptor: | 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid, PHOSPHATE ION, RNA-directed RNA polymerase | Authors: | Anilkumar, G.N, Selyutin, O, Rosenblum, S.B, Zeng, Q, Jiang, Y, Chan, T.-Y, Pu, H, Wang, L, Bennett, F, Chen, K.X, Lesburg, C.A, Duca, J.S, Gavalas, S, Huang, Y, Pinto, P, Sannigrahi, M, Velazquez, F, Venkataraman, S, Vilbubhan, B, Agrawal, S, Ferrari, E, Jiang, C.-K, Huang, H.-C, Shih, N.-Y, Njoroge, F.G, Kozlowski, J.A. | Deposit date: | 2011-10-10 | Release date: | 2011-12-07 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | II. Novel HCV NS5B polymerase inhibitors: Discovery of indole C2 acyl sulfonamides. Bioorg.Med.Chem.Lett., 22, 2012
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3L9M
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![BU of 3l9m by Molmil](/molmil-images/mine/3l9m) | Crystal structure of PKAB3 (pka triple mutant V123A, L173M, Q181K) with compound 18 | Descriptor: | (2S)-N~1~-[5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)propane-1,2-diamine, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Huang, X. | Deposit date: | 2010-01-05 | Release date: | 2011-01-19 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Azole-based inhibitors of AKT/PKB for the treatment of cancer. Bioorg.Med.Chem.Lett., 20, 2010
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3L9N
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![BU of 3l9n by Molmil](/molmil-images/mine/3l9n) | crystal structure of PKAB3 (pka triple mutant V123A, L173M, Q181K) with compound 27 | Descriptor: | (2S)-N~1~-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)propane-1,2-diamine, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Huang, X. | Deposit date: | 2010-01-05 | Release date: | 2011-01-19 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Azole-based inhibitors of AKT/PKB for the treatment of cancer. Bioorg.Med.Chem.Lett., 20, 2010
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3L9L
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![BU of 3l9l by Molmil](/molmil-images/mine/3l9l) | Crystal structure of pka with compound 36 | Descriptor: | 5-[2-({(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl}amino)-1,3-thiazol-5-yl]-1,3-dihydro-2H-indol-2-one, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Huang, X. | Deposit date: | 2010-01-05 | Release date: | 2011-01-19 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Azole-based inhibitors of AKT/PKB for the treatment of cancer. Bioorg.Med.Chem.Lett., 20, 2010
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3CL4
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![BU of 3cl4 by Molmil](/molmil-images/mine/3cl4) | Crystal structure of bovine coronavirus hemagglutinin-esterase | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin-esterase, ... | Authors: | Zeng, Q.H, Langereis, M.A, van Vliet, A.L.W, Huizinga, E.G, de Groot, R.J. | Deposit date: | 2008-03-18 | Release date: | 2008-06-03 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure of coronavirus hemagglutinin-esterase offers insight into corona and influenza virus evolution. Proc.Natl.Acad.Sci.Usa, 105, 2008
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3CL5
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![BU of 3cl5 by Molmil](/molmil-images/mine/3cl5) | Structure of coronavirus hemagglutinin-esterase in complex with 4,9-O-diacetyl sialic acid | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETIC ACID, ... | Authors: | Zeng, Q.H, Langereis, M.A, van Vliet, A.L.W, Huizinga, E.G, de Groot, R.J. | Deposit date: | 2008-03-18 | Release date: | 2008-06-03 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure of coronavirus hemagglutinin-esterase offers insight into corona and influenza virus evolution. Proc.Natl.Acad.Sci.Usa, 105, 2008
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4C7W
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4C7L
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![BU of 4c7l by Molmil](/molmil-images/mine/4c7l) | Crystal structure of Mouse Hepatitis virus strain S Hemagglutinin- esterase | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | Authors: | Zeng, Q.H, Huizinga, E.G. | Deposit date: | 2013-09-23 | Release date: | 2013-10-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The Murine Coronavirus Hemagglutinin-Esterase Receptor-Binding Site: A Major Shift in Ligand Specificity Through Modest Changes in Architecture. Plos Pathog., 8, 2012
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7AL0
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![BU of 7al0 by Molmil](/molmil-images/mine/7al0) | Crystal Structure of Heymonin, a Novel Frog-derived Peptide | Descriptor: | CHLORIDE ION, Heymonin | Authors: | Kascakova, B, Prudnikova, T, Kuta Smatanova, I, Xu, X. | Deposit date: | 2020-10-03 | Release date: | 2021-04-21 | Last modified: | 2021-05-05 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Characterization and functional analysis of cathelicidin-MH, a novel frog-derived peptide with anti-septicemic properties. Elife, 10, 2021
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8WXB
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![BU of 8wxb by Molmil](/molmil-images/mine/8wxb) | Cryo-EM structure of the alpha-carboxysome shell vertex from Prochlorococcus MED4 | Descriptor: | Carboxysome assembly protein CsoS2, Carboxysome shell vertex protein CsoS4A, Major carboxysome shell protein CsoS1 | Authors: | Jiang, Y.L, Zhou, R.Q, Zhou, C.Z, Zeng, Q.L. | Deposit date: | 2023-10-28 | Release date: | 2024-01-31 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (4.2 Å) | Cite: | Structure and assembly of the alpha-carboxysome in the marine cyanobacterium Prochlorococcus. Nat.Plants, 10, 2024
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5JIF
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![BU of 5jif by Molmil](/molmil-images/mine/5jif) | Crystal structure of mouse hepatitis virus strain DVIM Hemagglutinin-Esterase | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | Authors: | Zeng, Q.H, Bakkers, M.J.G, Feitsma, L.J, de Groot, R.J, Huizinga, E.G. | Deposit date: | 2016-04-22 | Release date: | 2016-05-11 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Coronavirus receptor switch explained from the stereochemistry of protein-carbohydrate interactions and a single mutation. Proc.Natl.Acad.Sci.USA, 113, 2016
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8GT6
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![BU of 8gt6 by Molmil](/molmil-images/mine/8gt6) | human STING With agonist HB3089 | Descriptor: | 1-[(2E)-4-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-[3-(morpholin-4-yl)propoxy]-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methyl-1H-furo[3,2-e]benzimidazole-5-carboxamide, Stimulator of interferon genes protein | Authors: | Wang, Z, Yu, X. | Deposit date: | 2022-09-07 | Release date: | 2022-12-28 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.47 Å) | Cite: | Structural insights into a shared mechanism of human STING activation by a potent agonist and an autoimmune disease-associated mutation. Cell Discov, 8, 2022
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8GSZ
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![BU of 8gsz by Molmil](/molmil-images/mine/8gsz) | Structure of STING SAVI-related mutant V147L | Descriptor: | Stimulator of interferon genes protein | Authors: | Wang, Z, Yu, X. | Deposit date: | 2022-09-07 | Release date: | 2022-12-28 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.65 Å) | Cite: | Structural insights into a shared mechanism of human STING activation by a potent agonist and an autoimmune disease-associated mutation. Cell Discov, 8, 2022
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3HJZ
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![BU of 3hjz by Molmil](/molmil-images/mine/3hjz) | The structure of an aldolase from Prochlorococcus marinus | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Singer, A.U, Xu, X, Cui, H, Joachimiak, A, Edwards, A.M, Savchenko, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2009-05-22 | Release date: | 2009-06-09 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Phage auxiliary metabolic genes and the redirection of cyanobacterial host carbon metabolism. Proc.Natl.Acad.Sci.USA, 108, 2011
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4PL3
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![BU of 4pl3 by Molmil](/molmil-images/mine/4pl3) | Crystal structure of murine IRE1 in complex with MKC9989 inhibitor | Descriptor: | 7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-dimethyl-2H-chromen-2-one, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Sanches, M, Duffy, N, Talukdar, M, Thevakumaran, N, Chiovitti, D, Al-awar, R, Patterson, J.B, Sicheri, F. | Deposit date: | 2014-05-16 | Release date: | 2014-09-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure and mechanism of action of the hydroxy-aryl-aldehyde class of IRE1 endoribonuclease inhibitors. Nat Commun, 5, 2014
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4PL4
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![BU of 4pl4 by Molmil](/molmil-images/mine/4pl4) | Crystal structure of murine IRE1 in complex with OICR464 inhibitor | Descriptor: | 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, 2-methoxy-6-methyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenol, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Sanches, M, Duffy, N, Talukdar, M, Thevakumaran, N, Chiovitti, D, Al-awar, R, Patterson, J.B, Sicheri, F. | Deposit date: | 2014-05-16 | Release date: | 2014-09-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure and mechanism of action of the hydroxy-aryl-aldehyde class of IRE1 endoribonuclease inhibitors. Nat Commun, 5, 2014
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4PL5
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![BU of 4pl5 by Molmil](/molmil-images/mine/4pl5) | Crystal structure of murine IRE1 in complex with OICR573 inhibitor | Descriptor: | 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, 3-methoxy-5-methyl-4'-(morpholin-4-yl)biphenyl-4-ol, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Sanches, M, Duffy, N, Talukdar, M, Thevakumaran, N, Chiovitti, D, Al-awar, R, Patterson, J.B, Sicheri, F. | Deposit date: | 2014-05-16 | Release date: | 2014-09-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Structure and mechanism of action of the hydroxy-aryl-aldehyde class of IRE1 endoribonuclease inhibitors. Nat Commun, 5, 2014
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