6D4V
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![BU of 6d4v by Molmil](/molmil-images/mine/6d4v) | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 22 (VCC061422) | Descriptor: | 2-cyclohexyl-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | Deposit date: | 2018-04-18 | Release date: | 2019-05-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH. Eur.J.Med.Chem., 174, 2019
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6D4R
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![BU of 6d4r by Molmil](/molmil-images/mine/6d4r) | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 18 (VCC399134) | Descriptor: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, hydroxy(3-{4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carbonyl}phenyl)oxoammonium | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | Deposit date: | 2018-04-18 | Release date: | 2019-05-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH. Eur.J.Med.Chem., 174, 2019
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6D4U
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![BU of 6d4u by Molmil](/molmil-images/mine/6d4u) | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 27 (VCC663664) | Descriptor: | 2-(2,4-dimethoxyphenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | Deposit date: | 2018-04-18 | Release date: | 2019-05-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH. Eur.J.Med.Chem., 174, 2019
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6D4W
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![BU of 6d4w by Molmil](/molmil-images/mine/6d4w) | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 35 (VCC620637) | Descriptor: | 2-(4-fluorophenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | Deposit date: | 2018-04-18 | Release date: | 2019-05-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH. Eur.J.Med.Chem., 174, 2019
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6D4T
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![BU of 6d4t by Molmil](/molmil-images/mine/6d4t) | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 45 (VCC117054) | Descriptor: | (2S)-N-(2H-1,3-benzodioxol-5-yl)-4-[(isoquinolin-5-yl)sulfonyl]-2-methylpiperazine-1-carboxamide, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | Deposit date: | 2018-04-18 | Release date: | 2019-05-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH. Eur.J.Med.Chem., 174, 2019
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6D4S
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![BU of 6d4s by Molmil](/molmil-images/mine/6d4s) | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 37 (VCC670597) | Descriptor: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, N-(2,3-dichlorophenyl)-4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carboxamide | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | Deposit date: | 2018-04-18 | Release date: | 2019-05-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH. Eur.J.Med.Chem., 174, 2019
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7SVT
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![BU of 7svt by Molmil](/molmil-images/mine/7svt) | Mycobacterium tuberculosis 3-hydroxyl-ACP dehydratase HadAB in complex with 1,3-diarylpyrazolyl-acylsulfonamide inhibitor | Descriptor: | (3R)-hydroxyacyl-ACP dehydratase subunit HadB, 1,2-ETHANEDIOL, 3-[1-(4-bromophenyl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-(methanesulfonyl)propanamide, ... | Authors: | Krieger, I.V, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2021-11-19 | Release date: | 2022-11-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 1,3-Diarylpyrazolyl-acylsulfonamides Target HadAB/BC Complex in Mycobacterium tuberculosis . Acs Infect Dis., 8, 2022
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5OU1
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![BU of 5ou1 by Molmil](/molmil-images/mine/5ou1) | M. thermoresistible IMPDH in complex with IMP and Compound 1 (7759844) | Descriptor: | (2~{S})-~{N}-(4-iodophenyl)-2-(4-methoxyphenoxy)propanamide, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | Deposit date: | 2017-08-23 | Release date: | 2018-03-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Fragment-Based Approach to Targeting Inosine-5'-monophosphate Dehydrogenase (IMPDH) from Mycobacterium tuberculosis. J. Med. Chem., 61, 2018
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5OU3
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![BU of 5ou3 by Molmil](/molmil-images/mine/5ou3) | M. thermoresistible IMPDH in complex with IMP and Compound 31 (AT080) | Descriptor: | (2~{S})-~{N}-[5-(4-bromophenyl)-1~{H}-imidazol-2-yl]-2-[4-(1-methylimidazol-4-yl)phenoxy]propanamide, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | Deposit date: | 2017-08-23 | Release date: | 2018-03-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Fragment-Based Approach to Targeting Inosine-5'-monophosphate Dehydrogenase (IMPDH) from Mycobacterium tuberculosis. J. Med. Chem., 61, 2018
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5OU2
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![BU of 5ou2 by Molmil](/molmil-images/mine/5ou2) | M. thermoresistible IMPDH in complex with IMP and Compound 2 (NMR744) | Descriptor: | 4-(4-bromophenyl)-1H-imidazole, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | Deposit date: | 2017-08-23 | Release date: | 2018-03-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Fragment-Based Approach to Targeting Inosine-5'-monophosphate Dehydrogenase (IMPDH) from Mycobacterium tuberculosis. J. Med. Chem., 61, 2018
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8GF7
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![BU of 8gf7 by Molmil](/molmil-images/mine/8gf7) | Cryo-EM structure of serine 87 O-GlcNAc-modified alpha-synuclein fibrils | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-synuclein | Authors: | Balana, J.A, Nguyen, A.B, Saelices, L, Pratt, R.M. | Deposit date: | 2023-03-07 | Release date: | 2023-11-08 | Last modified: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (4.8 Å) | Cite: | O-GlcNAc forces an alpha-synuclein amyloid strain with notably diminished seeding and pathology. Nat.Chem.Biol., 20, 2024
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7DLK
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![BU of 7dlk by Molmil](/molmil-images/mine/7dlk) | Crystal Structure of veratryl alcohol bound Dye Decolorizing peroxidase from Bacillus subtilis | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | Authors: | Dhankhar, P, Dalal, V, Kumar, P. | Deposit date: | 2020-11-27 | Release date: | 2021-11-03 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure of dye-decolorizing peroxidase from Bacillus subtilis in complex with veratryl alcohol. Int.J.Biol.Macromol., 193, 2021
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8E7J
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![BU of 8e7j by Molmil](/molmil-images/mine/8e7j) | |
8GO9
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![BU of 8go9 by Molmil](/molmil-images/mine/8go9) | Structure of beta-arrestin2 in complex with a phosphopeptide corresponding to the human Atypical chemokine receptor 2, ACKR2 (D6R) | Descriptor: | Atypical chemokine receptor 2, Beta-arrestin-2, Fab30 Heavy Chain, ... | Authors: | Maharana, J, Sarma, P, Yadav, M.K, Banerjee, R, Shukla, A.K. | Deposit date: | 2022-08-24 | Release date: | 2023-12-27 | Last modified: | 2024-01-17 | Method: | ELECTRON MICROSCOPY (3.35 Å) | Cite: | Molecular insights into atypical modes of beta-arrestin interaction with seven transmembrane receptors. Science, 383, 2024
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7U0P
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![BU of 7u0p by Molmil](/molmil-images/mine/7u0p) | SARS-Cov2 S protein structure in complex with neutralizing monoclonal antibody 002-S21F2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | Authors: | Patel, A, Ortlund, E. | Deposit date: | 2022-02-18 | Release date: | 2022-08-10 | Last modified: | 2023-02-22 | Method: | ELECTRON MICROSCOPY (3.76 Å) | Cite: | Structural insights for neutralization of Omicron variants BA.1, BA.2, BA.4, and BA.5 by a broadly neutralizing SARS-CoV-2 antibody. Sci Adv, 8, 2022
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7UPL
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![BU of 7upl by Molmil](/molmil-images/mine/7upl) | SARS-Cov2 Omicron varient S protein structure in complex with neutralizing monoclonal antibody 002-S21F2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | Authors: | Patel, A, Ortlund, E. | Deposit date: | 2022-04-15 | Release date: | 2022-08-10 | Last modified: | 2023-02-22 | Method: | ELECTRON MICROSCOPY (4.1 Å) | Cite: | Structural insights for neutralization of Omicron variants BA.1, BA.2, BA.4, and BA.5 by a broadly neutralizing SARS-CoV-2 antibody. Sci Adv, 8, 2022
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4YAQ
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![BU of 4yaq by Molmil](/molmil-images/mine/4yaq) | Crystal structure of a computationally optimized PG9 mutant | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, PG9_N100FY Fab heavy chain, ... | Authors: | Murrell, S, Julien, J.P, Wilson, I.A. | Deposit date: | 2015-02-17 | Release date: | 2015-06-03 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Redesigned HIV antibodies exhibit enhanced neutralizing potency and breadth. J.Clin.Invest., 125, 2015
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5BOL
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![BU of 5bol by Molmil](/molmil-images/mine/5bol) | DNA polymerase beta ternary complex with a templating 5ClC and incoming dGTP analog | Descriptor: | 2'-deoxy-5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]guanosine, DNA (5'-D(*CP*CP*GP*AP*CP*(CDO)P*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3'), DNA (5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*C)-3'), ... | Authors: | Freudenthal, B.D, Wilson, S.H. | Deposit date: | 2015-05-27 | Release date: | 2015-08-19 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.981 Å) | Cite: | Intrinsic mutagenic properties of 5-chlorocytosine: A mechanistic connection between chronic inflammation and cancer. Proc.Natl.Acad.Sci.USA, 112, 2015
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5BOM
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![BU of 5bom by Molmil](/molmil-images/mine/5bom) | DNA polymerase beta binary complex with a templating 5ClC | Descriptor: | DNA (5'-D(*CP*CP*GP*AP*CP*(4U3)P*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3'), DNA (5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*C)-3'), DNA (5'-D(P*GP*TP*CP*GP*G)-3'), ... | Authors: | Freudenthal, B.D, Wilson, S.H. | Deposit date: | 2015-05-27 | Release date: | 2015-08-19 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.0002 Å) | Cite: | Intrinsic mutagenic properties of 5-chlorocytosine: A mechanistic connection between chronic inflammation and cancer. Proc.Natl.Acad.Sci.USA, 112, 2015
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5BPC
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![BU of 5bpc by Molmil](/molmil-images/mine/5bpc) | DNA polymerase beta ternary complex with a templating 5ClC and incoming dATP analog | Descriptor: | 2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]adenosine, DNA (5'-D(*CP*CP*GP*AP*CP*(CDO)P*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3'), DNA (5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*C)-3'), ... | Authors: | Freudenthal, B.D, Wilson, S.H. | Deposit date: | 2015-05-28 | Release date: | 2015-08-19 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Intrinsic mutagenic properties of 5-chlorocytosine: A mechanistic connection between chronic inflammation and cancer. Proc.Natl.Acad.Sci.USA, 112, 2015
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2XB0
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![BU of 2xb0 by Molmil](/molmil-images/mine/2xb0) | |
8I9A
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![BU of 8i9a by Molmil](/molmil-images/mine/8i9a) | Structure of EP54-C3aR-Gq complex | Descriptor: | Antibody fragment - ScFv16, C3a anaphylatoxin chemotactic receptor, EP54 ligand, ... | Authors: | Yadav, M.K, Yadav, R, Maharana, J, Sarma, P, Banerjee, R, Shukla, A.K, Gati, C. | Deposit date: | 2023-02-06 | Release date: | 2023-10-18 | Last modified: | 2023-11-08 | Method: | ELECTRON MICROSCOPY (3.57 Å) | Cite: | Molecular basis of anaphylatoxin binding, activation, and signaling bias at complement receptors. Cell, 186, 2023
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8I95
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![BU of 8i95 by Molmil](/molmil-images/mine/8i95) | Structure of EP54-C3aR-Go complex | Descriptor: | Antibody fragment - ScFv16, C3a anaphylatoxin chemotactic receptor, EP54 ligand, ... | Authors: | Yadav, M.K, Yadav, R, Maharana, J, Sarma, P, Banerjee, R, Shukla, A.K, Gati, C. | Deposit date: | 2023-02-06 | Release date: | 2023-10-18 | Last modified: | 2023-11-08 | Method: | ELECTRON MICROSCOPY (2.88 Å) | Cite: | Molecular basis of anaphylatoxin binding, activation, and signaling bias at complement receptors. Cell, 186, 2023
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8IA2
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![BU of 8ia2 by Molmil](/molmil-images/mine/8ia2) | Structure of C5a bound human C5aR1 in complex with Go (Composite map) | Descriptor: | Antibody fragment - ScFv16, C5a anaphylatoxin, C5a anaphylatoxin chemotactic receptor 1, ... | Authors: | Yadav, M.K, Yadav, R, Maharana, J, Banerjee, R, Shukla, A.K, Gati, C. | Deposit date: | 2023-02-07 | Release date: | 2023-10-18 | Last modified: | 2023-11-08 | Method: | ELECTRON MICROSCOPY (3.21 Å) | Cite: | Molecular basis of anaphylatoxin binding, activation, and signaling bias at complement receptors. Cell, 186, 2023
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8I9S
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![BU of 8i9s by Molmil](/molmil-images/mine/8i9s) | Structure of Apo-C3aR-Go complex (Titan) | Descriptor: | Antibody fragment - ScFv16, C3a anaphylatoxin chemotactic receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Yadav, M.K, Yadav, R, Maharana, J, Sarma, P, Banerjee, R, Shukla, A.K, Gati, C. | Deposit date: | 2023-02-07 | Release date: | 2023-10-18 | Last modified: | 2023-11-08 | Method: | ELECTRON MICROSCOPY (3.26 Å) | Cite: | Molecular basis of anaphylatoxin binding, activation, and signaling bias at complement receptors. Cell, 186, 2023
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