9EZJ
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![BU of 9ezj by Molmil](/molmil-images/mine/9ezj) | Apo human TDO in complex with a bound inhibitor (Cpd-4) | 分子名称: | 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 | 著者 | Wicki, M, Mac Sweeney, A. | 登録日 | 2024-04-12 | 公開日 | 2024-06-05 | 実験手法 | X-RAY DIFFRACTION (2.612 Å) | 主引用文献 | Discovery and binding mode of small molecule inhibitors of the apo form of human TDO2 To Be Published
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3EDI
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3EDH
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3EDG
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7PP1
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4WX4
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![BU of 4wx4 by Molmil](/molmil-images/mine/4wx4) | Crystal structure of adenovirus 8 protease in complex with a nitrile inhibitor | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCINE, N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide, ... | 著者 | 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. | 登録日 | 2014-11-13 | 公開日 | 2015-01-14 | 最終更新日 | 2015-01-28 | 実験手法 | X-RAY DIFFRACTION (1.03 Å) | 主引用文献 | Structure-based design and optimization of potent inhibitors of the adenoviral protease. Bioorg.Med.Chem.Lett., 25, 2015
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4WX6
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![BU of 4wx6 by Molmil](/molmil-images/mine/4wx6) | Crystal structure of human adenovirus 8 protease with an irreversible vinyl sulfone inhibitor | 分子名称: | N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide, PVI, Protease | 著者 | 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. | 登録日 | 2014-11-13 | 公開日 | 2015-01-14 | 最終更新日 | 2015-01-28 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Structure-based design and optimization of potent inhibitors of the adenoviral protease. Bioorg.Med.Chem.Lett., 25, 2015
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4WX7
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![BU of 4wx7 by Molmil](/molmil-images/mine/4wx7) | Crystal structure of adenovirus 8 protease with a nitrile inhibitor | 分子名称: | 3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide, PVI, Protease | 著者 | 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. | 登録日 | 2014-11-13 | 公開日 | 2015-01-14 | 最終更新日 | 2015-01-28 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structure-based design and optimization of potent inhibitors of the adenoviral protease. Bioorg.Med.Chem.Lett., 25, 2015
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6RAV
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![BU of 6rav by Molmil](/molmil-images/mine/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 | 分子名称: | 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, ... | 著者 | 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. | 登録日 | 2019-04-08 | 公開日 | 2019-04-17 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Small-molecule factor B inhibitor for the treatment of complement-mediated diseases. Proc.Natl.Acad.Sci.USA, 116, 2019
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5NB7
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![BU of 5nb7 by Molmil](/molmil-images/mine/5nb7) | Complement factor D | 分子名称: | 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 | 著者 | Mac Sweeney, A, Ostermann, N. | 登録日 | 2017-03-01 | 公開日 | 2017-06-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | 主引用文献 | 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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8R11
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![BU of 8r11 by Molmil](/molmil-images/mine/8r11) | Structure of compound 7 bound to SARS-CoV-2 main protease | 分子名称: | 1,2-ETHANEDIOL, 1-[(2~{S})-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ... | 著者 | Mac Sweeney, A, Hazemann, J. | 登録日 | 2023-11-01 | 公開日 | 2024-02-07 | 最終更新日 | 2024-07-03 | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | 主引用文献 | 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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8R14
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![BU of 8r14 by Molmil](/molmil-images/mine/8r14) | Structure of compound 11 bound to SARS-CoV-2 main protease | 分子名称: | (5-chloranylpyridin-3-yl)-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone, 3C-like proteinase, BROMIDE ION, ... | 著者 | Mac Sweeney, A, Hazemann, J. | 登録日 | 2023-11-01 | 公開日 | 2024-02-07 | 最終更新日 | 2024-07-03 | 実験手法 | X-RAY DIFFRACTION (1.336 Å) | 主引用文献 | 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
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![BU of 8r16 by Molmil](/molmil-images/mine/8r16) | Structure of compound 12 bound to SARS-CoV-2 main protease | 分子名称: | 1,2-ETHANEDIOL, 1-[6,7-bis(chloranyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ... | 著者 | Mac Sweeney, A, Hazemann, J. | 登録日 | 2023-11-01 | 公開日 | 2024-02-07 | 最終更新日 | 2024-07-03 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | 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
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![BU of 8r12 by Molmil](/molmil-images/mine/8r12) | Structure of compound 8 bound to SARS-CoV-2 main protease | 分子名称: | 2-[[4-(5-chloranylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile, 3C-like proteinase, CHLORIDE ION, ... | 著者 | Mac Sweeney, A, Hazemann, J. | 登録日 | 2023-11-01 | 公開日 | 2024-02-07 | 最終更新日 | 2024-07-03 | 実験手法 | X-RAY DIFFRACTION (1.587 Å) | 主引用文献 | 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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5MT0
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5MT4
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6QSW
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![BU of 6qsw by Molmil](/molmil-images/mine/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. | 分子名称: | Complement factor B, SULFATE ION, ~{N}-(2-bromanyl-4-methyl-naphthalen-1-yl)-4,5-dihydro-1~{H}-imidazol-2-amine | 著者 | 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. | 登録日 | 2019-02-22 | 公開日 | 2019-03-27 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | 主引用文献 | Small-molecule factor B inhibitor for the treatment of complement-mediated diseases. Proc.Natl.Acad.Sci.USA, 116, 2019
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6QSX
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![BU of 6qsx by Molmil](/molmil-images/mine/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. | 分子名称: | Complement factor B, SULFATE ION, ZINC ION, ... | 著者 | 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. | 登録日 | 2019-02-22 | 公開日 | 2019-03-27 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | Small-molecule factor B inhibitor for the treatment of complement-mediated diseases. Proc.Natl.Acad.Sci.USA, 116, 2019
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8R5R
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![BU of 8r5r by Molmil](/molmil-images/mine/8r5r) | Structure of apo TDO with a bound inhibitor | 分子名称: | 3-chloranyl-~{N}-[(1~{S})-1-(6-chloranylpyridin-3-yl)-2-phenyl-ethyl]aniline, Tryptophan 2,3-dioxygenase, alpha-methyl-L-tryptophan | 著者 | Wicki, M, Mac Sweeney, A. | 登録日 | 2023-11-17 | 公開日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (3.078 Å) | 主引用文献 | Discovery and binding mode of a small molecule inhibitor of the apo form of human TDO2 Biorxiv, 2024
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8R5Q
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![BU of 8r5q by Molmil](/molmil-images/mine/8r5q) | Structure of apo TDO with a bound inhibitor | 分子名称: | 3-chloranyl-~{N}-[(1~{S})-1-(6-chloranylpyridin-3-yl)-2-phenyl-ethyl]aniline, Tryptophan 2,3-dioxygenase, alpha-methyl-L-tryptophan | 著者 | Wicki, M, Mac Sweeney, A. | 登録日 | 2023-11-17 | 公開日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.62 Å) | 主引用文献 | Discovery and binding mode of a small molecule inhibitor of the apo form of human TDO2 Biorxiv, 2024
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8QV7
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5FCR
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![BU of 5fcr by Molmil](/molmil-images/mine/5fcr) | MOUSE COMPLEMENT FACTOR D | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Complement factor D, DIMETHYL SULFOXIDE, ... | 著者 | Mac Sweeney, A. | 登録日 | 2015-12-15 | 公開日 | 2016-10-26 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Small-molecule factor D inhibitors targeting the alternative complement pathway. Nat.Chem.Biol., 12, 2016
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5FCK
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![BU of 5fck by Molmil](/molmil-images/mine/5fck) | COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND 5 | 分子名称: | 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 | 著者 | Mac Sweeney, A. | 登録日 | 2015-12-15 | 公開日 | 2016-10-26 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | 主引用文献 | Small-molecule factor D inhibitors targeting the alternative complement pathway. Nat.Chem.Biol., 12, 2016
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1DLK
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![BU of 1dlk by Molmil](/molmil-images/mine/1dlk) | CRYSTAL STRUCTURE ANALYSIS OF DELTA-CHYMOTRYPSIN BOUND TO A PEPTIDYL CHLOROMETHYL KETONE INHIBITOR | 分子名称: | CHLORIDE ION, Thrombin heavy chain, Thrombin light chain, ... | 著者 | Mac Sweeney, A, Birrane, G, Walsh, M.A, O'Connell, T, Malthouse, J.P.G. | 登録日 | 1999-12-10 | 公開日 | 2000-05-03 | 最終更新日 | 2018-09-12 | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | 主引用文献 | Crystal structure of delta-chymotrypsin bound to a peptidyl chloromethyl ketone inhibitor. Acta Crystallogr.,Sect.D, 56, 2000
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6T8W
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![BU of 6t8w by Molmil](/molmil-images/mine/6t8w) | Complement factor B in complex with (-)-4-(1-((5,7-Dimethyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic acid | 分子名称: | 5,7-dimethyl-4-[[(2~{S})-2-phenylpiperidin-1-yl]methyl]-1~{H}-indole, Complement factor B, SULFATE ION, ... | 著者 | 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. | 登録日 | 2019-10-25 | 公開日 | 2020-03-04 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | 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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