3UM5
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![BU of 3um5 by Molmil](/molmil-images/mine/3um5) | Double mutant (A16V+S108T) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS-T9/94) complexed with pyrimethamine, NADPH, and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Vanichtanankul, J, Kamchonwongpaisan, S, Chitnumsub, P, Yuthavong, Y. | Deposit date: | 2011-11-12 | Release date: | 2012-07-18 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Combined Spatial Limitation around Residues 16 and 108 of Plasmodium falciparum Dihydrofolate Reductase Explains Resistance to Cycloguanil. Antimicrob.Agents Chemother., 56, 2012
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3UM6
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![BU of 3um6 by Molmil](/molmil-images/mine/3um6) | Double mutant (A16V+S108T) Plasmodium falciparum DHFR-TS (T9/94) complexed with cycloguanil, NADPH and dUMP | Descriptor: | 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Vanichtanankul, J, Chitnumsub, P, Kamchonwongpaisan, S, Yuthavong, Y. | Deposit date: | 2011-11-12 | Release date: | 2012-07-18 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Combined Spatial Limitation around Residues 16 and 108 of Plasmodium falciparum Dihydrofolate Reductase Explains Resistance to Cycloguanil. Antimicrob.Agents Chemother., 56, 2012
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6LEV
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![BU of 6lev by Molmil](/molmil-images/mine/6lev) | Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 46 and NADPH | Descriptor: | 2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-N-(4-chlorophenyl)ethanamide, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Vanichtanankul, J, Vitsupakorn, D. | Deposit date: | 2019-11-27 | Release date: | 2020-12-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.644 Å) | Cite: | Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities. Eur.J.Med.Chem., 195, 2020
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6KPR
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![BU of 6kpr by Molmil](/molmil-images/mine/6kpr) | |
6LEU
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![BU of 6leu by Molmil](/molmil-images/mine/6leu) | Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 42 and NADPH | Descriptor: | 1-[3-[(4-chlorophenyl)-(phenylmethyl)amino]propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Vanichtanankul, J, Vitsupakorn, D. | Deposit date: | 2019-11-27 | Release date: | 2020-12-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities. Eur.J.Med.Chem., 195, 2020
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6LHJ
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![BU of 6lhj by Molmil](/molmil-images/mine/6lhj) | Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with C452 (compound 16) and NADPH | Descriptor: | 1-[3-(2-chloranyl-4-fluoranyl-phenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Vanichtanankul, J, Vitsupakorn, D. | Deposit date: | 2019-12-09 | Release date: | 2020-11-11 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities. Eur.J.Med.Chem., 195, 2020
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6LH9
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![BU of 6lh9 by Molmil](/molmil-images/mine/6lh9) | Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 46 and NADPH | Descriptor: | 2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-N-(4-chlorophenyl)ethanamide, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Vanichtanankul, J, Vitsupakorn, D. | Deposit date: | 2019-12-07 | Release date: | 2020-12-09 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.644 Å) | Cite: | Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities. Eur.J.Med.Chem., 195, 2020
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6LEZ
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![BU of 6lez by Molmil](/molmil-images/mine/6lez) | Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 46 and NADPH | Descriptor: | 2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-N-(4-chlorophenyl)ethanamide, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Vanichtanankul, J, Vitsupakorn, D. | Deposit date: | 2019-11-27 | Release date: | 2020-12-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.644 Å) | Cite: | Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities. Eur.J.Med.Chem., 195, 2020
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6LHI
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![BU of 6lhi by Molmil](/molmil-images/mine/6lhi) | Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with C466 (compound 42) and NADPH | Descriptor: | 1-[3-[(4-chlorophenyl)-(phenylmethyl)amino]propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Vanichtanankul, J, Vitsupakorn, D. | Deposit date: | 2019-12-09 | Release date: | 2020-12-09 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities. Eur.J.Med.Chem., 195, 2020
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6KP7
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![BU of 6kp7 by Molmil](/molmil-images/mine/6kp7) | |
6KP2
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![BU of 6kp2 by Molmil](/molmil-images/mine/6kp2) | |
6KOT
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![BU of 6kot by Molmil](/molmil-images/mine/6kot) | |
7FGX
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![BU of 7fgx by Molmil](/molmil-images/mine/7fgx) | Toxoplasma gondii dihydrofolate reductase thymidylate synthase (TgDHFR-TS) complexed with P39, NADPH and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 6-hexyl-5-phenyl-pyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Vanichtanankul, J, Yoomuang, A, Taweechai, S, Saeyang, T, Yuvaniyama, J, Tarnchompoo, B, Yuthavong, Y, Kamchonwongpaisan, S. | Deposit date: | 2021-07-28 | Release date: | 2022-06-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural Insight into Effective Inhibitors' Binding to Toxoplasma gondii Dihydrofolate Reductase Thymidylate Synthase. Acs Chem.Biol., 17, 2022
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7FGY
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![BU of 7fgy by Molmil](/molmil-images/mine/7fgy) | Toxoplasma gondii dihydrofolate reductase thymidylate synthase (TgDHFR-TS) complexed with P40, NADPH and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Vanichtanankul, J, Yoomuang, A, Taweechai, S, Saeyang, T, Yuvaniyama, J, Tarnchompoo, B, Yuthavong, Y, Kamchonwongpaisan, S. | Deposit date: | 2021-07-28 | Release date: | 2022-06-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | Structural Insight into Effective Inhibitors' Binding to Toxoplasma gondii Dihydrofolate Reductase Thymidylate Synthase. Acs Chem.Biol., 17, 2022
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7FGW
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![BU of 7fgw by Molmil](/molmil-images/mine/7fgw) | Toxoplasma gondii dihydrofolate reductase thymidylate synthase (TgDHFR-TS) complexed with pyrimethamine, NADPH and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE, BENZAMIDINE, ... | Authors: | Vanichtanankul, J, Yoomuang, A, Taweechai, S, Saeyang, T, Yuvaniyama, Y, Tarnchompoo, B, Yuthavong, Y, Kamchonwongpaisan, S. | Deposit date: | 2021-07-28 | Release date: | 2022-06-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural Insight into Effective Inhibitors' Binding to Toxoplasma gondii Dihydrofolate Reductase Thymidylate Synthase. Acs Chem.Biol., 17, 2022
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7F3Y
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![BU of 7f3y by Molmil](/molmil-images/mine/7f3y) | Wild-type Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with methotrexate (MTX), NADPH and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, GLYCEROL, ... | Authors: | Vanichtanankul, J, Tanramluk, D, Yuvaniyama, J, Yuthavong, Y. | Deposit date: | 2021-06-17 | Release date: | 2021-09-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.252 Å) | Cite: | MANORAA: A machine learning platform to guide protein-ligand design by anchors and influential distances. Structure, 30, 2022
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7F3Z
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![BU of 7f3z by Molmil](/molmil-images/mine/7f3z) | Double mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS-K1, C59R+S108N) complexed with Trimethoprim (TOP), NADPH and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, GLYCEROL, ... | Authors: | Vanichtanankul, J, Tanramluk, D, Chitnumsub, P, Yuvaniyama, J, Yuthavong, Y. | Deposit date: | 2021-06-17 | Release date: | 2021-09-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | MANORAA: A machine learning platform to guide protein-ligand design by anchors and influential distances. Structure, 30, 2022
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4KY4
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![BU of 4ky4 by Molmil](/molmil-images/mine/4ky4) | Crystal structure of non-classical TS inhibitor 2 in complex with Toxoplasma gondii TS-DHFR | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-amino-5-(phenylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one, Aminopterin, ... | Authors: | Sharma, H, Anderson, K.S. | Deposit date: | 2013-05-28 | Release date: | 2014-08-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Discovery of potent and selective inhibitors of Toxoplasma gondii thymidylate synthase for opportunistic infections. ACS Med Chem Lett, 4, 2013
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4KYA
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![BU of 4kya by Molmil](/molmil-images/mine/4kya) | Crystal structure of non-classical TS inhibitor 3 in complex with Toxoplasma gondii TS-DHFR | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-Amino-5-(1-naphthylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Sharma, H, Anderson, K.S. | Deposit date: | 2013-05-28 | Release date: | 2014-08-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.263 Å) | Cite: | Discovery of potent and selective inhibitors of Toxoplasma gondii thymidylate synthase for opportunistic infections. ACS Med Chem Lett, 4, 2013
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2H2Q
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![BU of 2h2q by Molmil](/molmil-images/mine/2h2q) | Crystal structure of Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate synthase | Descriptor: | 2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Senkovich, O, Schormann, N, Chattopadhyay, D. | Deposit date: | 2006-05-19 | Release date: | 2008-04-08 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-based approach to pharmacophore identification, in silico screening, and three-dimensional quantitative structure-activity relationship studies for inhibitors of Trypanosoma cruzi dihydrofolate reductase function. Proteins, 73, 2008
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3I3R
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![BU of 3i3r by Molmil](/molmil-images/mine/3i3r) | |
3HBB
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![BU of 3hbb by Molmil](/molmil-images/mine/3hbb) | Structures of dihydrofolate reductase-thymidylate synthase of Trypanosoma cruzi in the folate-free state and in complex with two antifolate drugs, trimetrexate and methotrexate | Descriptor: | 1,2-ETHANEDIOL, Dihydrofolate reductase-thymidylate synthase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Schormann, N, Senkovich, O, Chattopadhyay, D. | Deposit date: | 2009-05-04 | Release date: | 2009-05-19 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structures of dihydrofolate reductase-thymidylate synthase of Trypanosoma cruzi in the folate-free state and in complex with two antifolate drugs, trimetrexate and methotrexate. Acta Crystallogr.,Sect.D, 65, 2009
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6A2N
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![BU of 6a2n by Molmil](/molmil-images/mine/6a2n) | Crystal structure of quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum DHFR-TS complexed with BT2, NADPH, and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Chitnumsub, P, Jaruwat, A, Tarnchampoo, B, Yuthavong, Y. | Deposit date: | 2018-06-12 | Release date: | 2019-04-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance. ACS Med Chem Lett, 9, 2018
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6A2L
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![BU of 6a2l by Molmil](/molmil-images/mine/6a2l) | Crystal structure of quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum DHFR-TS complexed with BT1, NADPH, and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Chitnumsub, P, Jaruwat, A, Tarnchampoo, B, Yuthavong, Y. | Deposit date: | 2018-06-12 | Release date: | 2019-04-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance. ACS Med Chem Lett, 9, 2018
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6A2P
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![BU of 6a2p by Molmil](/molmil-images/mine/6a2p) | Crystal structure of quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum DHFR-TS complexed with BT3, NADPH, and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5,5'-[propane-1,3-diylbis(oxy-4,1-phenylene)]bis(6-ethylpyrimidine-2,4-diamine), Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Chitnumsub, P, Jaruwat, A, Tarnchampoo, B, Yuthavong, Y. | Deposit date: | 2018-06-12 | Release date: | 2019-04-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance. ACS Med Chem Lett, 9, 2018
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