4PIS
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![BU of 4pis by Molmil](/molmil-images/mine/4pis) | Crystal structure of human adenovirus 8 protease in complex with a nitrile inhibitor | Descriptor: | N~2~-[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]-N-({2-[(Z)-iminomethyl]pyrimidin-4-yl}methyl)-L-isoleucinamide, PVI, Protease | Authors: | Mac Sweeney, A, Grosche, P, Ellis, D, Combrink, K, Erbel, P, Hughes, N, Sirockin, F, Melkko, S, Bernardi, A, Ramage, P, Jarousse, N, Altmann, E. | Deposit date: | 2014-05-09 | Release date: | 2014-09-10 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery and structure-based optimization of adenain inhibitors. Acs Med.Chem.Lett., 5, 2014
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4P9A
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![BU of 4p9a by Molmil](/molmil-images/mine/4p9a) | X-ray Crystal Structure of PA protein from Influenza strain H7N9 | Descriptor: | GLYCEROL, Polymerase PA | Authors: | Fairman, J.W, Moen, S.O, Clifton, M.C, Edwards, T.E, Lorimer, D, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | Deposit date: | 2014-04-02 | Release date: | 2014-07-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.1999 Å) | Cite: | Structural analysis of H1N1 and H7N9 influenza A virus PA in the absence of PB1. Sci Rep, 4, 2014
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6DXZ
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![BU of 6dxz by Molmil](/molmil-images/mine/6dxz) | Rabbit N-acylethanolamine-hydrolyzing acid amidase (NAAA) in complex with non-covalent benzothiazole-piperazine inhibitor ARN19702, in presence of Triton X-100 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{2-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY]ETHOXY}ETHANOL, 4-(2,4,4-trimethylpentan-2-yl)phenol, ... | Authors: | Gorelik, A, Gebai, A, Illes, K, Piomelli, D, Nagar, B. | Deposit date: | 2018-07-01 | Release date: | 2018-09-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Molecular mechanism of activation of the immunoregulatory amidase NAAA. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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4PBC
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6DW7
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![BU of 6dw7 by Molmil](/molmil-images/mine/6dw7) | SAMHD1 without Catalytic Nucleotides | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, GLYCINE, ... | Authors: | Knecht, K.M, Buzovetsky, O, Schneider, C, Thomas, D, Srikanth, V, Kaderali, L, Tofoleanu, F, Reiss, K, Ferreiros, N, Geisslinger, G, Batista, V.S, Ji, X, Cinatl, J, Keppler, O.T, Xiong, Y. | Deposit date: | 2018-06-26 | Release date: | 2018-10-10 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The structural basis for cancer drug interactions with the catalytic and allosteric sites of SAMHD1. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6DG6
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![BU of 6dg6 by Molmil](/molmil-images/mine/6dg6) | Structure of a de novo designed Interleukin-2/Interleukin-15 mimetic | Descriptor: | Neoleukin-2/15 | Authors: | Jude, K.M, Silva, D.-A, Yu, S, Baker, D, Garcia, K.C. | Deposit date: | 2018-05-16 | Release date: | 2019-01-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.999 Å) | Cite: | De novo design of potent and selective mimics of IL-2 and IL-15. Nature, 565, 2019
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6DJJ
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![BU of 6djj by Molmil](/molmil-images/mine/6djj) | Crystal structure of Tdp1 catalytic domain in complex with compound XZ532 | Descriptor: | 1,2-ETHANEDIOL, 4-aminobenzene-1,2-dicarboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | Deposit date: | 2018-05-25 | Release date: | 2019-05-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.741 Å) | Cite: | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening. Nucleic Acids Res., 47, 2019
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6DJG
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![BU of 6djg by Molmil](/molmil-images/mine/6djg) | Crystal structure of Tdp1 catalytic domain in complex with compound XZ503 | Descriptor: | 1,2-ETHANEDIOL, 4-hydroxy-8-sulfoquinoline-3-carboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | Deposit date: | 2018-05-25 | Release date: | 2019-05-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening. Nucleic Acids Res., 47, 2019
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4PIE
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![BU of 4pie by Molmil](/molmil-images/mine/4pie) | Crystal structure of human adenovirus 2 protease a substrate based nitrile inhibitor | Descriptor: | ACETATE ION, N-{(2S)-2-(3-chlorophenyl)-2-[(methylsulfonyl)amino]acetyl}-L-phenylalanyl-N-[(2Z)-2-iminoethyl]glycinamide, Pre-protein VI, ... | Authors: | Mac Sweeney, A, Grosche, P, Ellis, D, Combrink, C, Erbel, C, Hughes, N, Sirockin, F, Melkko, S, Bernardi, A, Ramage, P, Jarousse, N, Altmann, E. | Deposit date: | 2014-05-08 | Release date: | 2014-09-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Discovery and structure-based optimization of adenain inhibitors. Acs Med.Chem.Lett., 5, 2014
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7NE1
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![BU of 7ne1 by Molmil](/molmil-images/mine/7ne1) | Structure of the complex between Netrin-1 and its receptor Neogenin | Descriptor: | 1,3,4,6-tetra-O-sulfo-beta-D-fructofuranose-(2-1)-2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Robinson, R.A, Griffiths, S.C, van de Haar, L.L, Malinauskas, T, van Battum, E.Y, Zelina, P, Schwab, R.A, Karia, D, Malinauskaite, L, Brignani, S, van den Munkhof, M, Dudukcu, O, De Ruiter, A.A, Van den Heuvel, D.M.A, Bishop, B, Elegheert, J, Aricescu, A.R, Pasterkamp, R.J, Siebold, C. | Deposit date: | 2021-02-02 | Release date: | 2021-03-31 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Simultaneous binding of Guidance Cues NET1 and RGM blocks extracellular NEO1 signaling. Cell, 184, 2021
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7NDG
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![BU of 7ndg by Molmil](/molmil-images/mine/7ndg) | Cryo-EM structure of the ternary complex between Netrin-1, Neogenin and Repulsive Guidance Molecule B | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Neogenin, ... | Authors: | Robinson, R.A, Griffiths, S.C, van de Haar, L.L, Malinauskas, T, van Battum, E.Y, Zelina, P, Schwab, R.A, Karia, D, Malinauskaite, L, Brignani, S, van den Munkhof, M, Dudukcu, O, De Ruiter, A.A, Van den Heuvel, D.M.A, Bishop, B, Elegheert, J, Aricescu, A.R, Pasterkamp, R.J, Siebold, C. | Deposit date: | 2021-02-01 | Release date: | 2021-03-31 | Last modified: | 2021-04-28 | Method: | ELECTRON MICROSCOPY (5.98 Å) | Cite: | Simultaneous binding of Guidance Cues NET1 and RGM blocks extracellular NEO1 signaling. Cell, 184, 2021
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7NE0
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![BU of 7ne0 by Molmil](/molmil-images/mine/7ne0) | Structure of the ternary complex between Netrin-1, Repulsive-Guidance Molecule-B (RGMB) and Neogenin | Descriptor: | 1,3,4,6-tetra-O-sulfo-beta-D-fructofuranose-(2-1)-2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Robinson, R.A, Griffiths, S.C, van de Haar, L.L, Malinauskas, T, van Battum, E.Y, Zelina, P, Schwab, R.A, Karia, D, Malinauskaite, L, Brignani, S, van den Munkhof, M, Dudukcu, O, De Ruiter, A.A, Van den Heuvel, D.M.A, Bishop, B, Elegheert, J, Aricescu, A.R, Pasterkamp, R.J, Siebold, C. | Deposit date: | 2021-02-02 | Release date: | 2021-03-31 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.25 Å) | Cite: | Simultaneous binding of Guidance Cues NET1 and RGM blocks extracellular NEO1 signaling. Cell, 184, 2021
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4PCK
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![BU of 4pck by Molmil](/molmil-images/mine/4pck) | Crystal structure of the P22S mutant of N-terminal CS domain of human Shq1 | Descriptor: | GLYCEROL, Protein SHQ1 homolog | Authors: | Singh, M, Wang, Z, Cascio, D, Feigon, J. | Deposit date: | 2014-04-15 | Release date: | 2015-01-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.401 Å) | Cite: | Structure and Interactions of the CS Domain of Human H/ACA RNP Assembly Protein Shq1. J.Mol.Biol., 427, 2015
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6DN4
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![BU of 6dn4 by Molmil](/molmil-images/mine/6dn4) | Cronobacter sakazakii (Enterobacter sakazakii) Metallo-beta-lactamse HARLDQ motif | Descriptor: | Beta-lactamase | Authors: | Monteiro Pedroso, M, Waite, D, Natasa, M, McGeary, R, Guddat, L, Hugenholtz, P, Schenk, G. | Deposit date: | 2018-06-06 | Release date: | 2019-06-12 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Broad spectrum antibiotic-degrading metallo-beta-lactamases are phylogenetically diverse Protein Cell, 2020
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4UNU
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![BU of 4unu by Molmil](/molmil-images/mine/4unu) | MCG - a dimer of lambda variable domains | Descriptor: | IG LAMBDA CHAIN V-II REGION MGC, POLYETHYLENE GLYCOL (N=34), SULFATE ION | Authors: | Brumshtein, B, Esswein, S.R, Landau, M, Ryan, C, Whitelegge, J, Casio, D, Sawaya, M.R, Eisenberg, D.S. | Deposit date: | 2014-05-30 | Release date: | 2014-08-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | Formation of Amyloid Fibers by Monomeric Light-Chain Variable Domains. J.Biol.Chem., 289, 2014
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4PM4
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![BU of 4pm4 by Molmil](/molmil-images/mine/4pm4) | Structure of a putative periplasmic iron siderophore binding protein (Rv0265c) from Mycobacterium tuberculosis H37Rv | Descriptor: | CHLORIDE ION, Iron complex transporter substrate-binding protein, SULFATE ION | Authors: | Arbing, M.A, Chan, S, Tran, N, Kuo, E, Lu, J, Harris, L.R, Zhou, T.T, Eisenberg, D, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2014-05-20 | Release date: | 2014-06-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of a putative periplasmic iron siderophore binding protein (Rv0265c) from Mycobacterium tuberculosis H37Rv To Be Published
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4PID
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![BU of 4pid by Molmil](/molmil-images/mine/4pid) | Crystal structure of human adenovirus 2 protease with a weak pyrimidine nitrile inhibitor | Descriptor: | ACETATE ION, N-benzyl-2-[(Z)-iminomethyl]pyrimidine-5-carboxamide, Pre-protein VI, ... | Authors: | Mac Sweeney, A, Grosche, P, Ellis, D, Combrink, K, Erbel, P, Hughes, N, Sirockin, F, Melkko, S, Bernardi, A, Ramage, P, Jarousse, N, Altmann, E. | Deposit date: | 2014-05-08 | Release date: | 2014-09-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Discovery and structure-based optimization of adenain inhibitors. Acs Med.Chem.Lett., 5, 2014
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7NQ6
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![BU of 7nq6 by Molmil](/molmil-images/mine/7nq6) | |
7NEZ
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![BU of 7nez by Molmil](/molmil-images/mine/7nez) | Structure of topotecan-bound ABCG2 | Descriptor: | (S)-10-[(DIMETHYLAMINO)METHYL]-4-ETHYL-4,9-DIHYDROXY-1H-PYRANO[3',4':6,7]INOLIZINO[1,2-B]-QUINOLINE-3,14(4H,12H)-DIONE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 5D3(Fab) heavy chain variable domain, ... | Authors: | Kowal, J, Locher, K, Ni, D, Stahlberg, H. | Deposit date: | 2021-02-05 | Release date: | 2021-04-21 | Last modified: | 2021-05-12 | Method: | ELECTRON MICROSCOPY (3.39 Å) | Cite: | Structural Basis of Drug Recognition by the Multidrug Transporter ABCG2. J.Mol.Biol., 433, 2021
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4PIQ
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![BU of 4piq by Molmil](/molmil-images/mine/4piq) | Crystal structure of human adenovirus 8 protease with a nitrile inhibitor | Descriptor: | N-[(3,5-dichlorophenyl)acetyl]-L-threonyl-N-[(2Z)-2-iminoethyl]glycinamide, PVI, Protease | Authors: | Mac Sweeney, A, Grosche, P, Ellis, D, Combrink, K, Erbel, P, Hughes, N, Sirockin, F, Melkko, S, Bernardi, A, Ramage, P, Jarousse, N, Altmann, E. | Deposit date: | 2014-05-09 | Release date: | 2014-09-10 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Discovery and structure-based optimization of adenain inhibitors. Acs Med.Chem.Lett., 5, 2014
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6DY2
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![BU of 6dy2 by Molmil](/molmil-images/mine/6dy2) | Guinea pig N-acylethanolamine-hydrolyzing acid amidase (NAAA) covalently bound to beta-lactam inhibitor ARN726 | Descriptor: | (2S)-3-amino-2-{[(4-cyclohexylbutoxy)carbonyl]amino}propanethioic S-acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | Authors: | Gorelik, A, Gebai, A, Illes, K, Piomelli, D, Nagar, B. | Deposit date: | 2018-07-01 | Release date: | 2018-09-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.706 Å) | Cite: | Molecular mechanism of activation of the immunoregulatory amidase NAAA. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6DDP
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![BU of 6ddp by Molmil](/molmil-images/mine/6ddp) | Mycobacterium tuberculosis Dihydrofolate Reductase complexed with beta-NADPH and 3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid | Descriptor: | 3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Hajian, B, Wright, D. | Deposit date: | 2018-05-10 | Release date: | 2018-05-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Drugging the Folate Pathway in Mycobacterium tuberculosis: The Role of Multi-targeting Agents. Cell Chem Biol, 26, 2019
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7NFD
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![BU of 7nfd by Molmil](/molmil-images/mine/7nfd) | Structure of mitoxantrone-bound ABCG2 | Descriptor: | 1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-9,10-ANTHRACENEDIONE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5D3(Fab) heavy chain variable domain, ... | Authors: | Kowal, J, Locher, K, Ni, D, Stahlberg, H. | Deposit date: | 2021-02-06 | Release date: | 2021-04-21 | Last modified: | 2021-05-12 | Method: | ELECTRON MICROSCOPY (3.51 Å) | Cite: | Structural Basis of Drug Recognition by the Multidrug Transporter ABCG2. J.Mol.Biol., 433, 2021
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6DE5
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![BU of 6de5 by Molmil](/molmil-images/mine/6de5) | |
6DW3
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![BU of 6dw3 by Molmil](/molmil-images/mine/6dw3) | SAMHD1 Bound to Cytarabine-TP in the Catalytic Pocket | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 4-amino-1-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}pyrimidin-2(1H)-one, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, ... | Authors: | Knecht, K.M, Buzovetsky, O, Schneider, C, Thomas, D, Srikanth, V, Kaderali, L, Tofoleanu, F, Reiss, K, Ferreiros, N, Geisslinger, G, Batista, V.S, Ji, X, Cinatl, J, Keppler, O.T, Xiong, Y. | Deposit date: | 2018-06-26 | Release date: | 2018-10-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The structural basis for cancer drug interactions with the catalytic and allosteric sites of SAMHD1. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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