6G3S
| Structure of tellurium-centred Anderson-Evans polyoxotungstate (TEW) bound to the nucleotide binding domain of HSP70. Second structure of two TEW-HSP70 structures deposited. | 分子名称: | 6-tungstotellurate(VI), ADENOSINE-5'-DIPHOSPHATE, Heat shock 70 kDa protein 1A, ... | 著者 | Mac Sweeney, A, Chambovey, A, Wicki, M, Mueller, M, Artico, N, Lange, R, Bijelic, A, Breibeck, J, Rompel, A. | 登録日 | 2018-03-26 | 公開日 | 2018-10-17 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | The crystallization additive hexatungstotellurate promotes the crystallization of the HSP70 nucleotide binding domain into two different crystal forms. PLoS ONE, 13, 2018
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1Q0Q
| Crystal structure of DXR in complex with the substrate 1-deoxy-D-xylulose-5-phosphate | 分子名称: | 1-DEOXY-D-XYLULOSE-5-PHOSPHATE, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Mac Sweeney, A, Lange, R, D'Arcy, A, Douangamath, A, Surivet, J.-P, Oefner, C. | 登録日 | 2003-07-17 | 公開日 | 2004-07-20 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | 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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6FUJ
| Complement factor D in complex with the inhibitor N-(3'-(aminomethyl)-[1,1'-biphenyl]-3-yl)-3-methylbutanamide | 分子名称: | Complement factor D, ~{N}-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-butanamide | 著者 | Mac Sweeney, A, Ostermann, N, Vulpetti, A, Maibaum, J, Erbel, P, Lorthiois, E, Yoon, T, Randl, S, Ruedisser, S. | 登録日 | 2018-02-27 | 公開日 | 2018-06-06 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D. ACS Med Chem Lett, 9, 2018
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6FUG
| Complement factor D in complex with the inhibitor 3-((3-((3-(aminomethyl)phenyl)amino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)phenol | 分子名称: | 3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol, Complement factor D | 著者 | Mac Sweeney, A, Ostermann, N, Vulpetti, A, Maibaum, J, Erbel, P, Lorthiois, E, Yoon, T, Randl, S, Ruedisser, S. | 登録日 | 2018-02-27 | 公開日 | 2018-06-06 | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | 主引用文献 | Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D. ACS Med Chem Lett, 9, 2018
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6FUT
| Complement factor D in complex with the inhibitor (S)-3'-(aminomethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-[1,1'-biphenyl]-3-carboxamide | 分子名称: | 3-[3-(aminomethyl)phenyl]-~{N}-[(1~{S})-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide, Complement factor D, SUCCINIC ACID | 著者 | Mac Sweeney, A, Vulpetti, A, Erbel, P, Lorthiois, E, Maibaum, J, Randl, S. | 登録日 | 2018-02-27 | 公開日 | 2018-06-06 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D. ACS Med Chem Lett, 9, 2018
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1Q0H
| Crystal structure of selenomethionine-labelled DXR in complex with fosmidomycin | 分子名称: | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, 3-[FORMYL(HYDROXY)AMINO]PROPYLPHOSPHONIC ACID, CITRIC ACID, ... | 著者 | Mac Sweeney, A, Lange, R, D'Arcy, A, Douangamath, A, Surivet, J.-P, Oefner, C. | 登録日 | 2003-07-16 | 公開日 | 2004-07-20 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | 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 | 分子名称: | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, 3-[FORMYL(HYDROXY)AMINO]PROPYLPHOSPHONIC ACID, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Mac Sweeney, A, Lange, R, D'Arcy, A, Douangamath, A, Surivet, J.-P, Oefner, C. | 登録日 | 2003-07-16 | 公開日 | 2004-07-20 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | 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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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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5NAR
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5NAT
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6FUH
| Complement factor D in complex with the inhibitor (4-((3-(aminomethyl)phenyl)amino)quinazolin-2-yl)-L-valine | 分子名称: | (2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]-3-methyl-butanoic acid, Complement factor D | 著者 | Mac Sweeney, A, Ostermann, N, Vulpetti, A, Maibaum, J, Erbel, P, Lorthiois, E, Yoon, T, Randl, S, Ruedisser, S. | 登録日 | 2018-02-27 | 公開日 | 2018-06-06 | 実験手法 | X-RAY DIFFRACTION (1.37 Å) | 主引用文献 | Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D. ACS Med Chem Lett, 9, 2018
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6FUI
| Complement factor D in complex with the inhibitor 3-((3-((3-(aminomethyl)phenyl)amino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)phenol | 分子名称: | (1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid, Complement factor D | 著者 | Mac Sweeney, A, Ostermann, N, Vulpetti, A, Maibaum, J, Erbel, P, Lorthiois, E, Yoon, T, Randl, S, Ruedisser, S. | 登録日 | 2018-02-27 | 公開日 | 2018-06-06 | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | 主引用文献 | Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D. ACS Med Chem Lett, 9, 2018
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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] | 分子名称: | (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 | 著者 | Mac Sweeney, A, Ostermann, N. | 登録日 | 2017-02-28 | 公開日 | 2017-06-28 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.25 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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5NB6
| Complement factor D in complex with the inhibitor (2S,4S)-4-Amino-pyrrolidine-1,2-dicarboxylic acid 1-[(1-carbamoyl-1H-indol-3-yl)-amide] 2-[(3-trifluoromethoxy-phenyl)-amide] | 分子名称: | (2~{S},4~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-4-azanyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide, Complement factor D | 著者 | Mac Sweeney, A, Ostermann, N. | 登録日 | 2017-03-01 | 公開日 | 2017-06-28 | 最終更新日 | 2017-07-26 | 実験手法 | X-RAY DIFFRACTION (1.75 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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5NBA
| Complement factor D in complex with the inhibitor (2S,4R)-4-Fluoro-pyrrolidine-1,2-dicarboxylic acid 1-[(1-carbamoyl-1H-indol-3-yl)-amide] 2-[(3-trifluoromethoxy-phenyl)-amide] | 分子名称: | (2~{S},4~{R})-~{N}1-(1-aminocarbonylindol-3-yl)-4-fluoranyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide, Complement factor D | 著者 | Mac Sweeney, A, Ostermann, N. | 登録日 | 2017-03-01 | 公開日 | 2017-06-28 | 最終更新日 | 2017-07-26 | 実験手法 | X-RAY DIFFRACTION (1.87 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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6I47
| Structure of P. aeruginosa LpxC with compound 10: (2RS)-4-(5-(2-Fluoro-4-methoxyphenyl)-1-oxoisoindolin-2-yl)-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide | 分子名称: | (2~{R})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-isoindol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide, (2~{S})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-isoindol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | 著者 | 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. | 登録日 | 2018-11-09 | 公開日 | 2019-12-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Discovery of Novel Inhibitors of LpxC Displaying Potent in Vitro Activity against Gram-Negative Bacteria. J.Med.Chem., 63, 2020
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6I49
| Structure of P. aeruginosa LpxC with compound 17a: (2R)-N-Hydroxy-2-methyl-2-(methylsulfonyl)-4(6((4(morpholinomethyl)phenyl)ethynyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2(3H)yl)butanamide | 分子名称: | (2~{R})-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-~{N}-oxidanyl-butanamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | 著者 | 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. | 登録日 | 2018-11-09 | 公開日 | 2019-12-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Discovery of Novel Inhibitors of LpxC Displaying Potent in Vitro Activity against Gram-Negative Bacteria. J.Med.Chem., 63, 2020
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5MT0
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3EDI
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5MT4
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3EDH
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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 | 分子名称: | (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 | 著者 | 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. | 登録日 | 2018-11-09 | 公開日 | 2019-12-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.251 Å) | 主引用文献 | 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
| 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 | 分子名称: | (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, ... | 著者 | 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. | 登録日 | 2018-11-09 | 公開日 | 2019-12-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Discovery of Novel Inhibitors of LpxC Displaying Potent in Vitro Activity against Gram-Negative Bacteria. J.Med.Chem., 63, 2020
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6I48
| Structure of P. aeruginosa LpxC with compound 12: (2R)-4-(6-(2-Fluoro-4-methoxyphenyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl)-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide | 分子名称: | (2~{R})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide, 1,2-ETHANEDIOL, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | 著者 | 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. | 登録日 | 2018-11-09 | 公開日 | 2019-12-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.196 Å) | 主引用文献 | Discovery of Novel Inhibitors of LpxC Displaying Potent in Vitro Activity against Gram-Negative Bacteria. J.Med.Chem., 63, 2020
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1PFQ
| crystal structure of human apo dipeptidyl peptidase IV / CD26 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase IV soluble form | 著者 | Oefner, C, D'Arcy, A, Mac Sweeney, A, Pierau, S, Gardiner, R, Dale, G.E. | 登録日 | 2003-05-27 | 公開日 | 2003-07-01 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | 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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