6RAV
 
 | | Complement factor B protease domain in complex with the reversible inhibitor 4-((2S,4S)-4-ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic acid | | Descriptor: | 4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid, Complement factor B, SULFATE ION, ... | | Authors: | Adams, C.M, Sellner, H, Ehara, T, Mac Sweeney, A, Crowley, M, Anderson, K, Karki, R, Mainolfi, N, Valeur, E, Sirockin, F, Gerhartz, B, Erbel, P, Hughes, N, Smith, T.M, Cumin, F, Argikar, U, Mogi, M, Sedrani, R, Wiesmann, C, Jaffee, B, Maibaum, J, Flohr, S, Harrison, R, Eder, J. | | Deposit date: | 2019-04-08 | | Release date: | 2019-04-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6QSX
 | | Complement factor B protease domain in complex with the reversible inhibitor ((2S,4S)-1-((5,7-dimethyl-1H-indol-4-yl)methyl)-4-methoxypiperidin-2-yl)methanol. | | Descriptor: | Complement factor B, SULFATE ION, ZINC ION, ... | | Authors: | Adams, C.M, Sellner, H, Ehara, T, Mac Sweeney, A, Crowley, M, Anderson, K, Karki, R, Mainolfi, N, Valeur, E, Sirockin, F, Gerhartz, B, Erbel, P, Hughes, N, Smith, T.M, Cumin, F, Argikar, U, Mogi, M, Sedrani, R, Wiesmann, C, Jaffee, B, Maibaum, J, Flohr, S, Harrison, R, Eder, J. | | Deposit date: | 2019-02-22 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Proc.Natl.Acad.Sci.USA, 116, 2019
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9EZJ
 | | Apo human TDO in complex with a bound inhibitor (Cpd-4) | | Descriptor: | Tryptophan 2,3-dioxygenase, alpha-methyl-L-tryptophan, ethyl (9~{R})-2-methoxy-4-oxidanylidene-9-[[(1~{S})-1-phenylethyl]-[(2-propan-2-ylphenyl)carbamoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate | | Authors: | Wicki, M, Mac Sweeney, A. | | Deposit date: | 2024-04-12 | | Release date: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.612 Å) | | Cite: | Discovery and binding mode of small molecule inhibitors of the apo form of human TDO2
To Be Published
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4WX7
 | | Crystal structure of adenovirus 8 protease with a nitrile inhibitor | | Descriptor: | 3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide, PVI, Protease | | Authors: | Grosche, P, Sirockin, F, Mac Sweeney, A, Ramage, P, Erbel, P, Melkko, S, Bernardi, A, Hughes, N, Ellis, D, Combrink, K, Jarousse, N, Altmann, E. | | Deposit date: | 2014-11-13 | | Release date: | 2015-01-14 | | Last modified: | 2015-01-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-based design and optimization of potent inhibitors of the adenoviral protease.
Bioorg.Med.Chem.Lett., 25, 2015
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4WX4
 | | Crystal structure of adenovirus 8 protease in complex with a nitrile inhibitor | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCINE, N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide, ... | | Authors: | Grosche, P, Sirockin, F, Mac Sweeney, A, Ramage, P, Erbel, P, Melkko, S, Bernardi, A, Hughes, N, Ellis, D, Combrink, K, Jarousse, N, Altmann, E. | | Deposit date: | 2014-11-13 | | Release date: | 2015-01-14 | | Last modified: | 2015-01-28 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Structure-based design and optimization of potent inhibitors of the adenoviral protease.
Bioorg.Med.Chem.Lett., 25, 2015
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8R14
 | | Structure of compound 11 bound to SARS-CoV-2 main protease | | Descriptor: | (5-chloranylpyridin-3-yl)-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone, 3C-like proteinase, BROMIDE ION, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.336 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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8R16
 | | Structure of compound 12 bound to SARS-CoV-2 main protease | | Descriptor: | 1,2-ETHANEDIOL, 1-[6,7-bis(chloranyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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8R12
 | | Structure of compound 8 bound to SARS-CoV-2 main protease | | Descriptor: | 2-[[4-(5-chloranylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.587 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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8R11
 | | Structure of compound 7 bound to SARS-CoV-2 main protease | | Descriptor: | 1,2-ETHANEDIOL, 1-[(2~{S})-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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4WX6
 | | Crystal structure of human adenovirus 8 protease with an irreversible vinyl sulfone inhibitor | | Descriptor: | N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide, PVI, Protease | | Authors: | Grosche, P, Sirockin, F, Mac Sweeney, A, Ramage, P, Erbel, P, Melkko, S, Bernardi, A, Hughes, N, Ellis, D, Combrink, K, Jarousse, N, Altmann, E. | | Deposit date: | 2014-11-13 | | Release date: | 2015-01-14 | | Last modified: | 2015-01-28 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure-based design and optimization of potent inhibitors of the adenoviral protease.
Bioorg.Med.Chem.Lett., 25, 2015
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6QSW
 | | Complement factor B protease domain in complex with the reversible inhibitor N-(2-bromo-4-methylnaphthalen-1-yl)-4,5-dihydro-1H-imidazol-2-amine. | | Descriptor: | Complement factor B, SULFATE ION, ~{N}-(2-bromanyl-4-methyl-naphthalen-1-yl)-4,5-dihydro-1~{H}-imidazol-2-amine | | Authors: | Adams, C.M, Sellner, H, Ehara, T, Mac Sweeney, A, Crowley, M, Anderson, K, Karki, R, Mainolfi, N, Valeur, E, Sirockin, F, Gerhartz, B, Erbel, P, Hughes, N, Smith, T.M, Cumin, F, Argikar, U, Mogi, M, Sedrani, R, Wiesmann, C, Jaffee, B, Maibaum, J, Flohr, S, Harrison, R, Eder, J. | | Deposit date: | 2019-02-22 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Proc.Natl.Acad.Sci.USA, 116, 2019
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8R5R
 | | Structure of apo TDO with a bound inhibitor | | Descriptor: | 3-chloranyl-~{N}-[(1~{S})-1-(6-chloranylpyridin-3-yl)-2-phenyl-ethyl]aniline, Tryptophan 2,3-dioxygenase, alpha-methyl-L-tryptophan | | Authors: | Wicki, M, Mac Sweeney, A. | | Deposit date: | 2023-11-17 | | Release date: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.078 Å) | | Cite: | Discovery and binding mode of a small molecule inhibitor of the apo form of human TDO2
Biorxiv, 2024
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8R5Q
 | | Structure of apo TDO with a bound inhibitor | | Descriptor: | 3-chloranyl-~{N}-[(1~{S})-1-(6-chloranylpyridin-3-yl)-2-phenyl-ethyl]aniline, Tryptophan 2,3-dioxygenase, alpha-methyl-L-tryptophan | | Authors: | Wicki, M, Mac Sweeney, A. | | Deposit date: | 2023-11-17 | | Release date: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Discovery and binding mode of a small molecule inhibitor of the apo form of human TDO2
Biorxiv, 2024
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6T8W
 | | Complement factor B in complex with (-)-4-(1-((5,7-Dimethyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic acid | | Descriptor: | 5,7-dimethyl-4-[[(2~{S})-2-phenylpiperidin-1-yl]methyl]-1~{H}-indole, Complement factor B, SULFATE ION, ... | | Authors: | Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Sweeney, A.M, Wiesmann, C, Adams, C, Mainolfi, N, Liao, S.M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Wu, M.S, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, Erkenez, A.D, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Wiesmann, C, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M. | | Deposit date: | 2019-10-25 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
J.Med.Chem., 63, 2020
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6TIW
 | | Human kinesin-5 motor domain in the GSK state bound to microtubules (Conformation 2) | | Descriptor: | 6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{H}-quinolin-2-one, Kinesin-like protein KIF11, MAGNESIUM ION, ... | | Authors: | Pena, A, Sweeney, A, Cook, A.D, Moores, C.A, Topf, M. | | Deposit date: | 2019-11-22 | | Release date: | 2020-03-04 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structure of Microtubule-Trapped Human Kinesin-5 and Its Mechanism of Inhibition Revealed Using Cryoelectron Microscopy.
Structure, 28, 2020
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6TA3
 | | Human kinesin-5 motor domain in the GSK-1 state bound to microtubules (Conformation 1) | | Descriptor: | 6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{H}-quinolin-2-one, Kinesin-like protein KIF11, MAGNESIUM ION, ... | | Authors: | Pena, A, Sweeney, A, Cook, A.D, Moores, C.A, Topf, M. | | Deposit date: | 2019-10-29 | | Release date: | 2020-04-22 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structure of Microtubule-Trapped Human Kinesin-5 and Its Mechanism of Inhibition Revealed Using Cryoelectron Microscopy.
Structure, 28, 2020
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8QV7
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5FCK
 | | COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND 5 | | Descriptor: | 1-[2-[(1~{R},3~{S},5~{R})-3-[[(1~{R})-1-(3-chloranyl-2-fluoranyl-phenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]pyrazolo[3,4-c]pyridine-3-carboxamide, Complement factor D, SULFATE ION | | Authors: | Mac Sweeney, A. | | Deposit date: | 2015-12-15 | | Release date: | 2016-10-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
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5FCR
 | | MOUSE COMPLEMENT FACTOR D | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Complement factor D, DIMETHYL SULFOXIDE, ... | | Authors: | Mac Sweeney, A. | | Deposit date: | 2015-12-15 | | Release date: | 2016-10-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
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6T8U
 | | Complement factor B in complex with 5-Bromo-3-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-7-methyl-1H-indol-4-amine | | Descriptor: | 5-bromanyl-3-chloranyl-~{N}-(1~{H}-imidazol-2-yl)-7-methyl-1~{H}-indol-4-amine, Complement factor B, SULFATE ION | | Authors: | Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Mac Sweeney, A, Wiesmann, C, Adams, C, Liao, S.-M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Serrano-Wu, M, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, De Erkenez, A, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M. | | Deposit date: | 2019-10-25 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
J.Med.Chem., 63, 2020
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6T8V
 | | Complement factor B in complex with (S)-5,7-Dimethyl-4-((2-phenylpiperidin-1-yl)methyl)-1H-indole | | Descriptor: | 4-[(2~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid, Complement factor B, SULFATE ION, ... | | Authors: | Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Mac Sweeney, A, Wiesmann, C, Adams, C, Mainolfi, N, Liao, S.-M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Serrano-Wu, M, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, De Erkenez, A, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Wiesmann, C, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M. | | Deposit date: | 2019-10-25 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
J.Med.Chem., 63, 2020
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6TA4
 | | Human kinesin-5 motor domain in the AMPPNP state bound to microtubules | | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, Kinesin-like protein KIF11, MAGNESIUM ION, ... | | Authors: | Pena, A.P, Sweeney, A, Cook, A.D, Moores, C.A, Topf, M. | | Deposit date: | 2019-10-29 | | Release date: | 2020-03-04 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (6.1 Å) | | Cite: | Structure of Microtubule-Trapped Human Kinesin-5 and Its Mechanism of Inhibition Revealed Using Cryoelectron Microscopy.
Structure, 28, 2020
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5NB7
 | | Complement factor D | | Descriptor: | 1-[2-[(1~{R},3~{S},5~{R})-3-[(6-bromanylpyridin-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]indazole-3-carboxamide, Complement factor D, DIMETHYL SULFOXIDE | | Authors: | Mac Sweeney, A, Ostermann, N. | | Deposit date: | 2017-03-01 | | Release date: | 2017-06-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
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5NAR
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5NAW
 | | Complement factor D in complex with the inhibitor (1R,3S,5R)-2-Aza-bicyclo[3.1.0]hexane-2,3-dicarboxylic acid 2-[(1-carbamoyl-1H-indol-3-yl)-amide] 3-[(3-trifluoromethoxy-phenyl)-amide] | | Descriptor: | (1~{R},3~{S},5~{R})-~{N}2-(1-aminocarbonylindol-3-yl)-~{N}3-[3-(trifluoromethyloxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide, Complement factor D | | Authors: | Mac Sweeney, A, Ostermann, N. | | Deposit date: | 2017-02-28 | | Release date: | 2017-06-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
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