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PDB: 323 件
5MMP
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BU of 5mmp by Molmil
E. coli DNA Gyrase B 24 kDa ATPase domain in complex with 1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)-isoquinolin-3-yl]-urea
分子名称: 1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea, DNA gyrase subunit B
著者Panchaud, P, Bruyere, T, Blumstein, A.-C, Bur, D, Chambovey, A, Ertel, E.A, Gude, M, Hubschwerlen, C, Jacob, L, Kimmerlin, T, Pfeifer, T, Prade, L, Seiler, P, Ritz, D, Rueedi, G.
登録日2016-12-12
公開日2017-04-26
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Discovery and Optimization of Isoquinoline Ethyl Ureas as Antibacterial Agents.
J. Med. Chem., 60, 2017
5MMN
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E. coli DNA Gyrase B 24 kDa ATPase domain in complex with 1-ethyl-3-[8-methyl-5-(2-methyl-pyridin-4-yl)-isoquinolin-3-yl]-urea
分子名称: 1-ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea, DNA gyrase subunit B
著者Panchaud, P, Bruyere, T, Blumstein, A.-C, Bur, D, Chambovey, A, Ertel, E.A, Gude, M, Hubschwerlen, C, Jacob, L, Kimmerlin, T, Pfeifer, T, Prade, L, Seiler, P, Ritz, D, Rueedi, G.
登録日2016-12-12
公開日2017-04-26
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery and Optimization of Isoquinoline Ethyl Ureas as Antibacterial Agents.
J. Med. Chem., 60, 2017
5MMO
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E. coli DNA Gyrase B 24 kDa ATPase domain in complex with [3-(3-ethyl-ureido)-5-(pyridin-4-yl)-isoquinolin-8-yl-methyl]-carbamic acid prop-2-ynyl ester
分子名称: DNA gyrase subunit B, PHOSPHATE ION, prop-2-ynyl ~{N}-[[3-(ethylcarbamoylamino)-5-pyridin-4-yl-isoquinolin-8-yl]methyl]carbamate
著者Panchaud, P, Bruyere, T, Blumstein, A.-C, Bur, D, Chambovey, A, Ertel, E.A, Gude, M, Hubschwerlen, C, Jacob, L, Kimmerlin, T, Pfeifer, T, Prade, L, Seiler, P, Ritz, D, Rueedi, G.
登録日2016-12-12
公開日2017-04-26
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Discovery and Optimization of Isoquinoline Ethyl Ureas as Antibacterial Agents.
J. Med. Chem., 60, 2017
2BJU
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Plasmepsin II complexed with a highly active achiral inhibitor
分子名称: N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL), PLASMEPSIN II
著者Prade, L, Jones, A.F, Boss, C, Richards-Bildstein, S, Meyer, S, Binkert, C, Bur, D.
登録日2005-02-08
公開日2005-04-18
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献X-Ray Structure of Plasmepsin II Complexed with a Potent Achiral Inhibitor.
J.Biol.Chem., 280, 2005
3O9L
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Design and optimisation of new piperidines as renin inhibitors
分子名称: (3R,4S)-N-[2-chloro-5-(3-methoxypropyl)benzyl]-N-cyclopropyl-4-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin
著者Corminboeuf, O, Bezencon, O, Grisostomi, C, Remen, L, Richard-Bildstein, S, Bur, D, Prade, L, Hess, P, Strickner, P, Treiber, A.
登録日2010-08-04
公開日2011-03-02
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Design and optimization of new piperidines as renin inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3D91
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Human renin in complex with remikiren
分子名称: DIMETHYL SULFOXIDE, Nalpha-[(2S)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-[(1S,2R,3S)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxypropyl]-L-histidinamide, Renin
著者Prade, L, Bezencon, O, Bur, D, Weller, T, Fischli, W, Remen, L.
登録日2008-05-26
公開日2008-06-17
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Human renin in complex with remikiren
to be published
6I48
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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
6I47
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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
6I49
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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
6I4A
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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
6I46
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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
3G70
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Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors
分子名称: (1R,5S)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
著者Bezencon, O, Bur, D, Prade, L, Weller, T, Boss, C, Fischli, W.
登録日2009-02-09
公開日2009-06-30
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Design and Preparation of Potent, Nonpeptidic, Bioavailable Renin Inhibitors
J.Med.Chem., 52, 2009
3G6Z
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Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors
分子名称: (1R,5S)-N-cyclopropyl-7-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}-N-(2,3-dimethylbenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin
著者Bezencon, O, Bur, D, Prade, L, Weller, T, Boss, C, Fischli, W.
登録日2009-02-09
公開日2009-06-30
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Design and Preparation of Potent, Nonpeptidic, Bioavailable Renin Inhibitors
J.Med.Chem., 52, 2009
3G72
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Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors
分子名称: (1S,5R)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
著者Bezencon, O, Bur, D, Prade, L, Weller, T, Boss, C, Fischli, W.
登録日2009-02-09
公開日2009-06-30
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Design and Preparation of Potent, Nonpeptidic, Bioavailable Renin Inhibitors
J.Med.Chem., 52, 2009
1G0V
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BU of 1g0v by Molmil
THE STRUCTURE OF PROTEINASE A COMPLEXED WITH A IA3 MUTANT, MVV
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, PROTEASE A INHIBITOR 3, PROTEINASE A, ...
著者Phylip, L.H, Lees, W, Brownsey, B.G, Bur, D, Dunn, B.M, Winther, J, Gustchina, A, Li, M, Copeland, T, Wlodawer, A, Kay, J.
登録日2000-10-09
公開日2001-04-21
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献The potency and specificity of the interaction between the IA3 inhibitor and its target aspartic proteinase from Saccharomyces cerevisiae.
J.Biol.Chem., 276, 2001
5Q0K
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Ligand binding to FARNESOID-X-RECEPTOR
分子名称: Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3
著者Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K.
登録日2017-05-31
公開日2017-07-05
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q0V
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Ligand binding to FARNESOID-X-RECEPTOR
分子名称: (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-(2-fluorophenyl)acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3
著者Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K.
登録日2017-05-31
公開日2017-07-05
最終更新日2021-11-17
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q1A
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BU of 5q1a by Molmil
Ligand binding to FARNESOID-X-RECEPTOR
分子名称: (2S)-2-cyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3
著者Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K.
登録日2017-05-31
公開日2017-07-05
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q16
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Ligand binding to FARNESOID-X-RECEPTOR
分子名称: (2S)-2-{2-[(4-chloro-2-methylphenoxy)methyl]-6-fluoro-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3
著者Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K.
登録日2017-05-31
公開日2017-07-05
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q19
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Ligand binding to FARNESOID-X-RECEPTOR
分子名称: (2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3
著者Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K.
登録日2017-05-31
公開日2017-07-05
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q0R
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Ligand binding to FARNESOID-X-RECEPTOR
分子名称: Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, N,1-dibenzyl-6-[(2-fluorophenyl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
著者Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K.
登録日2017-05-31
公開日2017-07-05
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q0Z
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Ligand binding to FARNESOID-X-RECEPTOR
分子名称: Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, ethyl (5S)-3-(3,4-difluorobenzene-1-carbonyl)-1,1-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate
著者Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K.
登録日2017-05-31
公開日2017-07-05
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.26 Å)
主引用文献D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q1I
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Ligand binding to FARNESOID-X-RECEPTOR
分子名称: 3-(2-chlorophenyl)-N-[(1R)-1-(naphthalen-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-4-carboxamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3
著者Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K.
登録日2017-05-31
公開日2017-07-05
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q1B
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Ligand binding to FARNESOID-X-RECEPTOR
分子名称: 4-{[(2S)-2-cyclohexyl-2-{5,6-difluoro-2-[4-(1,3-thiazol-2-yl)phenyl]-1H-benzimidazol-1-yl}acetyl]amino}benzoic acid, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3
著者Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K.
登録日2017-05-31
公開日2017-07-05
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
5Q0I
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Ligand binding to FARNESOID-X-RECEPTOR
分子名称: 2-[(3,4-dimethoxyphenyl)-(4-methylphenyl)sulfonyl-amino]-N-(2,4-dimethylpentan-3-yl)ethanamide, Bile acid receptor, COACTIVATOR PEPTIDE PGC-1A PPAR GAMMA COACTIVATOR
著者Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K.
登録日2017-05-31
公開日2017-07-05
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018

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