6QC2
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![BU of 6qc2 by Molmil](/molmil-images/mine/6qc2) | Ovine respiratory supercomplex I+III2 open class 2 | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, Acyl carrier protein, ... | Authors: | Letts, J.A, Sazanov, L.A. | Deposit date: | 2018-12-26 | Release date: | 2019-08-21 | Last modified: | 2019-12-18 | Method: | ELECTRON MICROSCOPY (4.2 Å) | Cite: | Structures of Respiratory Supercomplex I+III2Reveal Functional and Conformational Crosstalk. Mol.Cell, 75, 2019
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5US1
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![BU of 5us1 by Molmil](/molmil-images/mine/5us1) | Crystal structure of aminoglycoside acetyltransferase AAC(2')-Ia in complex with N2'-acetylgentamicin C1A and coenzyme A | Descriptor: | (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-(acetylamino)-6-amino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside, ACETYL COENZYME *A, Aminoglycoside 2'-N-acetyltransferase, ... | Authors: | Stogios, P.J, Evdokimova, E, Xu, Z, Wawrzak, Z, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2017-02-13 | Release date: | 2017-03-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Plazomicin Retains Antibiotic Activity against Most Aminoglycoside Modifying Enzymes. ACS Infect Dis, 4, 2018
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4DZ9
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![BU of 4dz9 by Molmil](/molmil-images/mine/4dz9) | hCA II in complex with novel sulfonamide inhibitors Set D | Descriptor: | 4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Aggarwal, M, McKenna, R. | Deposit date: | 2012-02-29 | Release date: | 2013-03-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.491 Å) | Cite: | hCA II in complex with novel sulfonamide inhibitors Set D To be Published
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5UVP
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![BU of 5uvp by Molmil](/molmil-images/mine/5uvp) | |
3MPN
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![BU of 3mpn by Molmil](/molmil-images/mine/3mpn) | F177R1 mutant of LeuT | Descriptor: | CHLORIDE ION, LEUCINE, S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate, ... | Authors: | Kroncke, B.M. | Deposit date: | 2010-04-27 | Release date: | 2010-12-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural origins of nitroxide side chain dynamics on membrane protein alpha-helical sites. Biochemistry, 49, 2010
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7RE7
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![BU of 7re7 by Molmil](/molmil-images/mine/7re7) | TCR mimic antibody (Fab fragment) in complex with AFP/HLA-A*02 | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Beta-2-microglobulin, FORMIC ACID, ... | Authors: | Dasgupta, M, Baker, B.M. | Deposit date: | 2021-07-12 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.547 Å) | Cite: | Validation and promise of a TCR mimic antibody for cancer immunotherapy of hepatocellular carcinoma. Sci Rep, 12, 2022
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6GCS
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5UO2
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![BU of 5uo2 by Molmil](/molmil-images/mine/5uo2) | Structure of human neuronal nitric oxide synthase heme domain in complex with 7-[(3-Ethyl-5-((methylamino)methyl)phenoxy)methyl]quinolin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-({3-ethyl-5-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine, GLYCEROL, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-01-31 | Release date: | 2017-05-03 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.947 Å) | Cite: | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
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4O9S
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![BU of 4o9s by Molmil](/molmil-images/mine/4o9s) | Crystal structure of Retinol-Binding Protein 4 (RBP4)in complex with a non-retinoid ligand | Descriptor: | 1,2-ETHANEDIOL, 1-[4-(7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone, CHLORIDE ION, ... | Authors: | Wang, Z, Johnstone, S, Walker, N.P. | Deposit date: | 2014-01-02 | Release date: | 2014-07-02 | Last modified: | 2020-02-19 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-assisted discovery of the first non-retinoid ligands for Retinol-Binding Protein 4. Bioorg.Med.Chem.Lett., 24, 2014
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5UWL
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![BU of 5uwl by Molmil](/molmil-images/mine/5uwl) | Matrix metalloproteinase-13 complexed with selective inhibitor compound (S)-17a | Descriptor: | (S)-N-(3-methyl-1-(methylamino)-1-oxobutan-2-yl)-5-(4-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)phenyl)furan-2-carboxamide, CALCIUM ION, Collagenase 3, ... | Authors: | Taylor, A.B, Cao, X, Hart, P.J. | Deposit date: | 2017-02-21 | Release date: | 2017-07-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Structure-Based Design and Synthesis of Potent and Selective Matrix Metalloproteinase 13 Inhibitors. J. Med. Chem., 60, 2017
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4OKL
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5VC6
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![BU of 5vc6 by Molmil](/molmil-images/mine/5vc6) | crystal structure of human WEE1 kinase domain in complex with PHA-848125 | Descriptor: | 1,2-ETHANEDIOL, N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE, Wee1-like protein kinase | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-03-31 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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4L5A
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![BU of 4l5a by Molmil](/molmil-images/mine/4l5a) | Methylthioadenosine phosphorylase from Schistosoma mansoni in complex with tubercidin | Descriptor: | '2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL, S-methyl-5'-thioadenosine phosphorylase, SULFATE ION | Authors: | Torini, J.R, DeMarco, R, Brandao-Neto, J, Pereira, H.M. | Deposit date: | 2013-06-10 | Release date: | 2014-06-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2993 Å) | Cite: | Crystal Structure of Schistosoma mansoni Adenosine Phosphorylase/5'-Methylthioadenosine Phosphorylase and Its Importance on Adenosine Salvage Pathway. Plos Negl Trop Dis, 10, 2016
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3UNI
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![BU of 3uni by Molmil](/molmil-images/mine/3uni) | Crystal Structure of Bovine Milk Xanthine Dehydrogenase with NADH Bound | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-HYDROXYBENZOIC ACID, CALCIUM ION, ... | Authors: | Eger, B.T, Okamoto, K, Nishino, T, Pai, E.F. | Deposit date: | 2011-11-15 | Release date: | 2012-05-09 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Protein conformational gating of enzymatic activity in xanthine oxidoreductase. J.Am.Chem.Soc., 134, 2012
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3UDV
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![BU of 3udv by Molmil](/molmil-images/mine/3udv) | Crystal structure of E. coli HPPK in complex with bisubstrate analogue inhibitor J1C | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine, ACETATE ION | Authors: | Shaw, G, Shi, G, Ji, X. | Deposit date: | 2011-10-28 | Release date: | 2012-01-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Bisubstrate analogue inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: New design with improved properties. Bioorg.Med.Chem., 20, 2012
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5UO0
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![BU of 5uo0 by Molmil](/molmil-images/mine/5uo0) | Structure of rat neuronal nitric oxide synthase heme domain in complex with (S)-3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)propyl)benzonitrile | Descriptor: | 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2S)-2-(methylamino)propyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-01-31 | Release date: | 2017-05-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
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4RN2
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![BU of 4rn2 by Molmil](/molmil-images/mine/4rn2) | Crystal structure of S39D HDAC8 in complex with a largazole analogue. | Descriptor: | (5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3-thia-7,10,14,17,21-pentaazatricyclo[14.3.1.1~2,5~]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione, Histone deacetylase 8, POTASSIUM ION, ... | Authors: | Decroos, C, Christianson, D.W. | Deposit date: | 2014-10-22 | Release date: | 2015-04-08 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Variable Active Site Loop Conformations Accommodate the Binding of Macrocyclic Largazole Analogues to HDAC8. Biochemistry, 54, 2015
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5UNX
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![BU of 5unx by Molmil](/molmil-images/mine/5unx) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)ethyl)benzonitrile | Descriptor: | 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[2-(methylamino)ethyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-01-31 | Release date: | 2017-05-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
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5UOD
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![BU of 5uod by Molmil](/molmil-images/mine/5uod) | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 3-[(2-Amino-4-methylquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile | Descriptor: | 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-01-31 | Release date: | 2017-05-03 | Last modified: | 2020-01-01 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
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4NRB
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![BU of 4nrb by Molmil](/molmil-images/mine/4nrb) | Crystal Structure of the bromodomain of human BAZ2B in complex with compound-1 N01197 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B, N-methyl-2-(tetrahydro-2H-pyran-4-yloxy)benzamide | Authors: | Muniz, J.R.C, Felletar, I, Chaikuad, A, Filippakopoulos, P, Ferguson, F.M, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Ciulli, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-11-26 | Release date: | 2013-12-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Targeting low-druggability bromodomains: fragment based screening and inhibitor design against the BAZ2B bromodomain. J.Med.Chem., 56, 2013
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4E90
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![BU of 4e90 by Molmil](/molmil-images/mine/4e90) | Human phosphodiesterase 9 in complex with inhibitors | Descriptor: | 6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | Authors: | Liu, S. | Deposit date: | 2012-03-20 | Release date: | 2013-02-27 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Application of structure-based drug design and parallel chemistry to identify selective, brain penetrant, in vivo active phosphodiesterase 9A inhibitors. J.Med.Chem., 55, 2012
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5UIK
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![BU of 5uik by Molmil](/molmil-images/mine/5uik) | X-ray structure of the FdtF formyltransferase from salmonella enteric O60 in complex with TDP-Fuc3N and folinic acid | Descriptor: | (3R,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl][hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate, Formyltransferase, N-{[4-({[(6R)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutamic acid, ... | Authors: | Woodford, C.R, Thoden, J.B, Holden, H.M. | Deposit date: | 2017-01-14 | Release date: | 2017-03-22 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Molecular architecture of an N-formyltransferase from Salmonella enterica O60. J. Struct. Biol., 200, 2017
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5UJA
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![BU of 5uja by Molmil](/molmil-images/mine/5uja) | Cryo-EM structure of bovine multidrug resistance protein 1 (MRP1) bound to leukotriene C4 | Descriptor: | (5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-[[(4~{S})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-( 2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic acid, bovine multidrug resistance protein 1 (MRP1),Multidrug resistance-associated protein 1 | Authors: | Johnson, Z.L, Chen, J. | Deposit date: | 2017-01-17 | Release date: | 2017-02-22 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (3.34 Å) | Cite: | Structural Basis of Substrate Recognition by the Multidrug Resistance Protein MRP1. Cell, 168, 2017
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5UNS
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![BU of 5uns by Molmil](/molmil-images/mine/5uns) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-[(3-Ethyl-5-((methylamino)methyl)phenoxy)methyl]quinolin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-({3-ethyl-5-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-01-31 | Release date: | 2017-05-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
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5UO3
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![BU of 5uo3 by Molmil](/molmil-images/mine/5uo3) | Structure of human neuronal nitric oxide synthase heme domain in complex with 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile | Descriptor: | 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, Nitric oxide synthase, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-01-31 | Release date: | 2017-05-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
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