1DLK
 
 | | CRYSTAL STRUCTURE ANALYSIS OF DELTA-CHYMOTRYPSIN BOUND TO A PEPTIDYL CHLOROMETHYL KETONE INHIBITOR | | Descriptor: | CHLORIDE ION, Thrombin heavy chain, Thrombin light chain, ... | | Authors: | Mac Sweeney, A, Birrane, G, Walsh, M.A, O'Connell, T, Malthouse, J.P.G. | | Deposit date: | 1999-12-10 | | Release date: | 2000-05-03 | | Last modified: | 2018-09-12 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Crystal structure of delta-chymotrypsin bound to a peptidyl chloromethyl ketone inhibitor.
Acta Crystallogr.,Sect.D, 56, 2000
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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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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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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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7PP1
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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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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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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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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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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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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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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 | | 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
To Be Published
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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 | | 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
To Be Published
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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 | | 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
To Be Published
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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 | | 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
To Be Published
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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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1Q0Q
 | | Crystal structure of DXR in complex with the substrate 1-deoxy-D-xylulose-5-phosphate | | Descriptor: | 1-DEOXY-D-XYLULOSE-5-PHOSPHATE, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Mac Sweeney, A, Lange, R, D'Arcy, A, Douangamath, A, Surivet, J.-P, Oefner, C. | | Deposit date: | 2003-07-17 | | Release date: | 2004-07-20 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The crystal structure of E.coli 1-deoxy-D-xylulose-5-phosphate reductoisomerase in a ternary complex with the antimalarial compound fosmidomycin and NADPH reveals a tight-binding closed enzyme conformation.
J.Mol.Biol., 345, 2005
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1Q0H
 | | Crystal structure of selenomethionine-labelled DXR in complex with fosmidomycin | | Descriptor: | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, 3-[FORMYL(HYDROXY)AMINO]PROPYLPHOSPHONIC ACID, CITRIC ACID, ... | | Authors: | Mac Sweeney, A, Lange, R, D'Arcy, A, Douangamath, A, Surivet, J.-P, Oefner, C. | | Deposit date: | 2003-07-16 | | Release date: | 2004-07-20 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The crystal structure of E.coli 1-deoxy-D-xylulose-5-phosphate reductoisomerase in a ternary complex with the antimalarial compound fosmidomycin and NADPH reveals a tight-binding closed enzyme conformation.
J.Mol.Biol., 345, 2005
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1Q0L
 | | Crystal structure of DXR in complex with fosmidomycin | | Descriptor: | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, 3-[FORMYL(HYDROXY)AMINO]PROPYLPHOSPHONIC ACID, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Mac Sweeney, A, Lange, R, D'Arcy, A, Douangamath, A, Surivet, J.-P, Oefner, C. | | Deposit date: | 2003-07-16 | | Release date: | 2004-07-20 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | The crystal structure of E.coli 1-deoxy-D-xylulose-5-phosphate reductoisomerase in a ternary complex with the antimalarial compound fosmidomycin and NADPH reveals a tight-binding closed enzyme conformation.
J.Mol.Biol., 345, 2005
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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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3EDG
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3EDI
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