3EAI
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![BU of 3eai by Molmil](/molmil-images/mine/3eai) | Structure of inhibited murine iNOS oxygenase domain | Descriptor: | 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, Nitric oxide synthase, ... | Authors: | Garcin, E.D, Arvai, A.S, Rosenfeld, R.J, Kroeger, M.D, Crane, B.R, Andersson, G, Andrews, G, Hamley, P.J, Mallinder, P.R, Nicholls, D.J, St-Gallay, S.A, Tinker, A.C, Gensmantel, N.P, Mete, A, Cheshire, D.R, Connolly, S, Stuehr, D.J, Aberg, A, Wallace, A.V, Tainer, J.A, Getzoff, E.D. | Deposit date: | 2008-08-25 | Release date: | 2008-10-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase. Nat.Chem.Biol., 4, 2008
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2XBN
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![BU of 2xbn by Molmil](/molmil-images/mine/2xbn) | Inhibition of the PLP-dependent enzyme serine palmitoyltransferase by cycloserine: evidence for a novel decarboxylative mechanism of inactivation | Descriptor: | 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, MAGNESIUM ION, SERINE PALMITOYLTRANSFERASE | Authors: | Lowther, J, Yard, B.A, Johnson, K.A, Carter, L.G, Bhat, V.T, Raman, M.C.C, Clarke, D.J, Ramakers, B, McMahon, S.A, Naismith, J.H, Campopiano, D.J. | Deposit date: | 2010-04-13 | Release date: | 2010-05-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Inhibition of the Plp-Dependent Enzyme Serine Palmitoyltransferase by Cycloserine: Evidence for a Novel Decarboxylative Mechanism of Inactivation. Mol.Biosystems, 6, 2010
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5DRU
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![BU of 5dru by Molmil](/molmil-images/mine/5dru) | Structure of His387Ala mutant of the propionaldehyde dehydrogenase from the Clostridium phytofermentans fucose utilisation bacterial microcompartment | Descriptor: | Aldehyde Dehydrogenase, SULFATE ION | Authors: | Tuck, L.R, Altenbach, K, Fu, A.T, Crawshaw, A.D, Campopiano, D.J, Clarke, D.J, Marles-Wright, J. | Deposit date: | 2015-09-16 | Release date: | 2016-03-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.083 Å) | Cite: | Insight into Coenzyme A cofactor binding and the mechanism of acyl-transfer in an acylating aldehyde dehydrogenase from Clostridium phytofermentans. Sci Rep, 6, 2016
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7AWK
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![BU of 7awk by Molmil](/molmil-images/mine/7awk) | |
7B6W
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![BU of 7b6w by Molmil](/molmil-images/mine/7b6w) | Crystal structure of the human alpha1B adrenergic receptor in complex with inverse agonist (+)-cyclazosin | Descriptor: | Alpha-1B adrenergic receptor,alpha1B adrenergic receptor,Alpha-1B adrenergic receptor,alpha1B adrenergic receptor,Alpha-1B adrenergic receptor,alpha1B adrenergic receptor,Alpha-1B adrenergic receptor,alpha1B adrenergic receptor, [(4~{a}~{R},8~{a}~{S})-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone | Authors: | Deluigi, M, Morstein, L, Hilge, M, Schuster, M, Merklinger, L, Klipp, A, Scott, D.J, Plueckthun, A. | Deposit date: | 2020-12-08 | Release date: | 2022-01-12 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.873 Å) | Cite: | Crystal structure of the alpha 1B -adrenergic receptor reveals molecular determinants of selective ligand recognition. Nat Commun, 13, 2022
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7BNN
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![BU of 7bnn by Molmil](/molmil-images/mine/7bnn) | Open conformation of D614G SARS-CoV-2 spike with 1 Erect RBD | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Benton, D.J, Wrobel, A.G, Rosenthal, P.B, Gamblin, S.J. | Deposit date: | 2021-01-22 | Release date: | 2021-02-03 | Last modified: | 2021-03-10 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | The effect of the D614G substitution on the structure of the spike glycoprotein of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 118, 2021
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7BBH
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![BU of 7bbh by Molmil](/molmil-images/mine/7bbh) | Structure of Coronavirus Spike from Smuggled Guangdong Pangolin | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Surface glycoprotein | Authors: | Wrobel, A.G, Benton, D.J, Rosenthal, P.B, Gamblin, S.J. | Deposit date: | 2020-12-17 | Release date: | 2020-12-30 | Last modified: | 2021-02-24 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structure and binding properties of Pangolin-CoV spike glycoprotein inform the evolution of SARS-CoV-2. Nat Commun, 12, 2021
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1QDA
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![BU of 1qda by Molmil](/molmil-images/mine/1qda) | Crystal structure of epidoxorubicin-formaldehyde virtual crosslink of DNA | Descriptor: | 4'-EPIDOXORUBICIN, 5' -D(CP*GP*CP*(G49)P*CP*GP)-3' | Authors: | Podell, E.R, Harrington, D.J, Taatjes, D.J, Koch, T.H. | Deposit date: | 1999-05-17 | Release date: | 1999-09-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structure of epidoxorubicin-formaldehyde virtual crosslink of DNA and evidence for its formation in human breast-cancer cells. Acta Crystallogr.,Sect.D, 55, 1999
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4ARX
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![BU of 4arx by Molmil](/molmil-images/mine/4arx) | Lepidoptera-specific toxin Cry1Ac from Bacillus thuringiensis ssp. kurstaki HD-73 | Descriptor: | 1,3-DIAMINOPROPANE, GLYCEROL, PESTICIDAL CRYSTAL PROTEIN CRY1AC | Authors: | Derbyshire, D.J, Carroll, J, Ellar, D.J, Li, J. | Deposit date: | 2012-04-27 | Release date: | 2013-05-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structural Basis of Galnac-Dependent Receptor Recognition by B. Thuringiensis Toxin Cry1Ac To be Published
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4ARY
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![BU of 4ary by Molmil](/molmil-images/mine/4ary) | Lepidopteran-specific toxin Cry1Ac in complex with receptor specificity determinant GalNAc | Descriptor: | 1,3-DIAMINOPROPANE, 2-acetamido-2-deoxy-beta-D-galactopyranose, PESTICIDAL CRYSTAL PROTEIN CRY1AC | Authors: | Derbyshire, D.J, Carroll, J, Ellar, D.J, Li, J. | Deposit date: | 2012-04-27 | Release date: | 2013-05-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Structural Basis of Galnac-Dependent Receptor Recognition by B. Thuringiensis Toxin Cry1Ac To be Published
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3EFR
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![BU of 3efr by Molmil](/molmil-images/mine/3efr) | Biotin protein ligase R40G mutant from Aquifex aeolicus in complex with biotin | Descriptor: | BIOTIN, Biotin [acetyl-CoA-carboxylase] ligase, SULFATE ION | Authors: | Tron, C.M, McNae, I.W, Walkinshaw, M.D, Baxter, R.L, Campopiano, D.J. | Deposit date: | 2008-09-10 | Release date: | 2009-06-09 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Structural and functional studies of the biotin protein ligase from Aquifex aeolicus reveal a critical role for a conserved residue in target specificity. J.Mol.Biol., 387, 2009
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1MDR
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![BU of 1mdr by Molmil](/molmil-images/mine/1mdr) | THE ROLE OF LYSINE 166 IN THE MECHANISM OF MANDELATE RACEMASE FROM PSEUDOMONAS PUTIDA: MECHANISTIC AND CRYSTALLOGRAPHIC EVIDENCE FOR STEREOSPECIFIC ALKYLATION BY (R)-ALPHA-PHENYLGLYCIDATE | Descriptor: | ATROLACTIC ACID (2-PHENYL-LACTIC ACID), MAGNESIUM ION, MANDELATE RACEMASE | Authors: | Landro, J.A, Gerlt, J.A, Kozarich, J.W, Koo, C.W, Shah, V.J, Kenyon, G.L, Neidhart, D.J, Fujita, S, Petsko, G.A. | Deposit date: | 1993-11-19 | Release date: | 1994-08-31 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The role of lysine 166 in the mechanism of mandelate racemase from Pseudomonas putida: mechanistic and crystallographic evidence for stereospecific alkylation by (R)-alpha-phenylglycidate. Biochemistry, 33, 1994
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2X8U
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![BU of 2x8u by Molmil](/molmil-images/mine/2x8u) | Sphingomonas wittichii Serine palmitoyltransferase | Descriptor: | PYRIDOXAL-5'-PHOSPHATE, SERINE PALMITOYLTRANSFERASE | Authors: | Raman, M.C.C, Johnson, K.A, Campopiano, D.J, Naismith, J.H. | Deposit date: | 2010-03-12 | Release date: | 2010-03-23 | Last modified: | 2015-11-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The Serine Palmitoyltransferase from Sphingomonas Wittichii Rw1 an Interesting Link to an Unusual Acyl Carrier Protein Biopolymers, 93, 2010
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1PO1
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![BU of 1po1 by Molmil](/molmil-images/mine/1po1) | POLIOVIRUS (TYPE 1, MAHONEY) IN COMPLEX WITH R80633, AN INHIBITOR OF VIRAL REPLICATION | Descriptor: | (METHYLPYRIDAZINE PIPERIDINE BUTYLOXYPHENYL)ETHYLACETATE, MYRISTIC ACID, POLIOVIRUS TYPE 1 MAHONEY | Authors: | Hiremath, C.N, Filman, D.J, Grant, R.A, Hogle, J.M. | Deposit date: | 1997-01-08 | Release date: | 1997-12-03 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Ligand-induced conformational changes in poliovirus-antiviral drug complexes. Acta Crystallogr.,Sect.D, 53, 1997
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1PO2
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![BU of 1po2 by Molmil](/molmil-images/mine/1po2) | POLIOVIRUS (TYPE 1, MAHONEY) IN COMPLEX WITH R77975, AN INHIBITOR OF VIRAL REPLICATION | Descriptor: | (METHYLPYRIDAZINE PIPERIDINE ETHYLOXYPHENYL)ETHYLACETATE, MYRISTIC ACID, POLIOVIRUS TYPE 1 MAHONEY | Authors: | Hiremath, C.N, Filman, D.J, Grant, R.A, Hogle, J.M. | Deposit date: | 1997-01-08 | Release date: | 1997-12-03 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Ligand-induced conformational changes in poliovirus-antiviral drug complexes. Acta Crystallogr.,Sect.D, 53, 1997
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1MNS
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![BU of 1mns by Molmil](/molmil-images/mine/1mns) | |
3ZQ3
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![BU of 3zq3 by Molmil](/molmil-images/mine/3zq3) | Crystal Structure of Rat Odorant Binding Protein 3 (OBP3) | Descriptor: | OBP3 PROTEIN | Authors: | Portman, K.L, Long, J, Carr, S, Brand, L, Winzor, D.J, Searle, M, Scott, D.J. | Deposit date: | 2013-03-05 | Release date: | 2014-03-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Enthalpy/Entropy Compensation Effects from Cavity Desolvation Underpin Broad Ligand Binding Selectivity for Rat Odorant Binding Protein 3 Biochemistry, 53, 2014
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5V8D
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![BU of 5v8d by Molmil](/molmil-images/mine/5v8d) | Structure of Bacillus cereus PatB1 with sulfonyl adduct | Descriptor: | Bacillus cereus PatB1, SULFATE ION | Authors: | Sychantha, D, Little, D.J, Chapman, R.N, Boons, G.J, Robinson, H, Howell, P.L, Clarke, A.J. | Deposit date: | 2017-03-21 | Release date: | 2017-10-18 | Last modified: | 2020-01-08 | Method: | X-RAY DIFFRACTION (2.001 Å) | Cite: | PatB1 is an O-acetyltransferase that decorates secondary cell wall polysaccharides. Nat. Chem. Biol., 14, 2018
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5UOP
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![BU of 5uop by Molmil](/molmil-images/mine/5uop) | CRYSTAL STRUCTURE OF THE PROTOTYPE FOAMY VIRUS INTASOME WITH A 2- PYRIDINONE AMINAL INHIBITOR (COMPOUND 18) | Descriptor: | (1S,2S,5R)-8'-[(3-chloro-4-fluorophenyl)methyl]-2'-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-6'-hydroxy-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione, GLYCEROL, INTEGRASE, ... | Authors: | Klein, D.J. | Deposit date: | 2017-02-01 | Release date: | 2017-03-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Discovery and optimization of 2-pyridinone aminal integrase strand transfer inhibitors for the treatment of HIV. Bioorg. Med. Chem. Lett., 27, 2017
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5UTO
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![BU of 5uto by Molmil](/molmil-images/mine/5uto) | The crystal structure of the Staphylococcus aureus Fatty acid Kinase (Fak) B1 protein loaded with palmitic acid to 1.83 Angstrom resolution | Descriptor: | EDD domain protein, DegV family, PALMITIC ACID | Authors: | Cuypers, M.G, Ericson, M, Subramanian, C, Broussard, T.C, Miller, D.J, White, S.W, Rock, C.O. | Deposit date: | 2017-02-15 | Release date: | 2018-02-21 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | The crystal structure of the Staphylococcus aureus Fatty acid Kinase (Fak) B1 protein loaded with palmitic acid to 1.83 Angstroem resolution J.Biol.Chem., 2018
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6I5W
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![BU of 6i5w by Molmil](/molmil-images/mine/6i5w) | BlMnBP1 binding protein of an ABC transporter from Bifidobacterium animalis subsp. lactis ATCC27673 in complex with mannobiose | Descriptor: | ACETATE ION, Solute Binding Protein BlMnBP1, Blac_00780 in complex with mannopentaose, ... | Authors: | Abou Hachem, M, Ejby, M, Guskov, A, Slotboom, D.J. | Deposit date: | 2018-11-14 | Release date: | 2019-04-17 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Two binding proteins of the ABC transporter that confers growth of Bifidobacterium animalis subsp. lactis ATCC27673 on beta-mannan possess distinct manno-oligosaccharide-binding profiles. Mol.Microbiol., 112, 2019
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5V4W
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![BU of 5v4w by Molmil](/molmil-images/mine/5v4w) | Human glucokinase in complex with novel indazole activator. | Descriptor: | (2S)-2-[4-(cyclopropylsulfonyl)-1H-indazol-1-yl]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide, Glucokinase, IODIDE ION, ... | Authors: | Skene, R.J, Hosfield, D.J. | Deposit date: | 2017-03-10 | Release date: | 2017-05-31 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Discovery of potent and orally active 1,4-disubstituted indazoles as novel allosteric glucokinase activators. Bioorg. Med. Chem. Lett., 27, 2017
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8J67
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![BU of 8j67 by Molmil](/molmil-images/mine/8j67) | Crystal structure of Toxoplasma gondii M2AP | Descriptor: | MIC2-associated protein | Authors: | Wang, F.F, Zhang, D.J, Zhang, S, Springer, T.A, Song, G.J. | Deposit date: | 2023-04-24 | Release date: | 2023-08-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Structural insights into MIC2 recognition by MIC2-associated protein in Toxoplasma gondii. Commun Biol, 6, 2023
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8J64
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![BU of 8j64 by Molmil](/molmil-images/mine/8j64) | Crystal structure of Toxoplasma gondii MIC2-M2AP complex | Descriptor: | MIC2-associated protein, Micronemal protein MIC2 | Authors: | Zhang, S, Wang, F.F, Zhang, D.J, Song, G.J, Springer, T.A. | Deposit date: | 2023-04-24 | Release date: | 2023-08-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural insights into MIC2 recognition by MIC2-associated protein in Toxoplasma gondii. Commun Biol, 6, 2023
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5UOQ
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![BU of 5uoq by Molmil](/molmil-images/mine/5uoq) | CRYSTAL STRUCTURE OF THE PROTOTYPE FOAMY VIRUS INTASOME WITH A 2- PYRIDINONE AMINAL INHIBITOR (COMPOUND 31) | Descriptor: | (3R)-8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxo-1,2',3',5,7,8,9,10-octahydro-2H-spiro[imidazo[5,1-a][2,6]naphthyridine-3,1'-indene]-7'-carbonitrile, GLYCEROL, INTEGRASE, ... | Authors: | Klein, D.J. | Deposit date: | 2017-02-01 | Release date: | 2017-03-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Discovery and optimization of 2-pyridinone aminal integrase strand transfer inhibitors for the treatment of HIV. Bioorg. Med. Chem. Lett., 27, 2017
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