7PP1
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3EDI
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3EDH
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3EDG
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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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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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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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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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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 | 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
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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. | 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
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![BU of 9ezj by Molmil](/molmil-images/mine/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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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. | 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
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![BU of 8r5r by Molmil](/molmil-images/mine/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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8QV7
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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 | 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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6T8U
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![BU of 6t8u by Molmil](/molmil-images/mine/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
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![BU of 6t8v by Molmil](/molmil-images/mine/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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9FX6
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![BU of 9fx6 by Molmil](/molmil-images/mine/9fx6) | Crystal structure of Cryo2RT SARS-CoV-2 main protease at 100K | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | Authors: | Huang, C.Y, Aumonier, S, Mac Sweeney, A, Olieric, V, Wang, M. | Deposit date: | 2024-07-01 | Release date: | 2024-07-31 | Last modified: | 2024-08-14 | Method: | X-RAY DIFFRACTION (2.227 Å) | Cite: | Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals. Acta Crystallogr D Struct Biol, 80, 2024
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9FX7
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![BU of 9fx7 by Molmil](/molmil-images/mine/9fx7) | Crystal structure of Cryo2RT SARS-CoV-2 main protease at 294K | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | Authors: | Huang, C.Y, Aumonier, S, Mac Sweeney, A, Olieric, V, Wang, M. | Deposit date: | 2024-07-01 | Release date: | 2024-07-31 | Last modified: | 2024-08-14 | Method: | X-RAY DIFFRACTION (2.282 Å) | Cite: | Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals. Acta Crystallogr D Struct Biol, 80, 2024
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1PFQ
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![BU of 1pfq by Molmil](/molmil-images/mine/1pfq) | crystal structure of human apo dipeptidyl peptidase IV / CD26 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase IV soluble form | Authors: | Oefner, C, D'Arcy, A, Mac Sweeney, A, Pierau, S, Gardiner, R, Dale, G.E. | Deposit date: | 2003-05-27 | Release date: | 2003-07-01 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | High-resolution structure of human apo dipeptidyl peptidase IV/CD26 and its complex with 1-[([2-[(5-iodopyridin-2-yl)amino]-ethyl]amino)-acetyl]-2-cyano-(S)-pyrrolidine. Acta Crystallogr.,Sect.D, 59, 2003
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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 | 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
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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 | 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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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 | 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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6I4A
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![BU of 6i4a by Molmil](/molmil-images/mine/6i4a) | Structure of P. aeruginosa LpxC with compound 18d: (2R)-N-Hydroxy-4-(6-((1-(hydroxymethyl)cyclopropyl)buta-1,3-diyn-1-yl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl)-2-methyl-2-(methylsulfonyl)butanamide | Descriptor: | (2~{R})-4-[6-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | Authors: | Surivet, J.-P, Panchaud, P, Specklin, J.-L, Diethelm, S, Blumstein, A.-C, Gauvin, J.-C, Jacob, L, Masse, F, Mathieu, G, Mirre, A, Schmitt, C, Enderlin-Paput, M, Lange, R, Bur, D, Tidten-Luksch, N, Gnerre, C, Seeland, S, Hermann, C, Locher, H.H, Seiler, P, Mac Sweeney, A, Hubschwerlen, C, Ritz, D, Rueedi, G. | Deposit date: | 2018-11-09 | Release date: | 2019-12-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.251 Å) | Cite: | Discovery of Novel Inhibitors of LpxC Displaying Potent in Vitro Activity against Gram-Negative Bacteria. J.Med.Chem., 63, 2020
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6I46
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![BU of 6i46 by Molmil](/molmil-images/mine/6i46) | Structure of P. aeruginosa LpxC with compound 8: (2RS)-4-(5-(2-Fluoro-4-methoxyphenyl)-2-oxooxazol-3(2H)-yl)-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide | Descriptor: | (2~{R})-4-[5-(2-fluoranyl-4-methoxy-phenyl)-2-oxidanylidene-1,3-oxazol-3-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide, GLYCEROL, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | Authors: | Surivet, J.-P, Panchaud, P, Specklin, J.-L, Diethelm, S, Blumstein, A.-C, Gauvin, J.-C, Jacob, L, Masse, F, Mathieu, G, Mirre, A, Schmitt, C, Enderlin-Paput, M, Lange, R, Bur, D, Tidten-Luksch, N, Gnerre, C, Seeland, S, Hermann, C, Locher, H.H, Seiler, P, Mac Sweeney, A, Hubschwerlen, C, Ritz, D, Rueedi, G. | Deposit date: | 2018-11-09 | Release date: | 2019-12-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Discovery of Novel Inhibitors of LpxC Displaying Potent in Vitro Activity against Gram-Negative Bacteria. J.Med.Chem., 63, 2020
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