3K1W
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![BU of 3k1w by Molmil](/molmil-images/mine/3k1w) | New Classes of Potent and Bioavailable Human Renin Inhibitors | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetylamino-2-deoxy-alpha-L-idopyranose, 4-{4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl}-N-(2-chlorobenzyl)-N-cyclopropyl-1,2,5,6-tetrahydropyridine-3-carboxamide, ... | Authors: | Prade, L. | Deposit date: | 2009-09-29 | Release date: | 2010-03-02 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | New classes of potent and bioavailable human renin inhibitors Bioorg.Med.Chem.Lett., 19, 2009
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2BJU
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![BU of 2bju by Molmil](/molmil-images/mine/2bju) | Plasmepsin II complexed with a highly active achiral inhibitor | Descriptor: | N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL), PLASMEPSIN II | Authors: | Prade, L, Jones, A.F, Boss, C, Richards-Bildstein, S, Meyer, S, Binkert, C, Bur, D. | Deposit date: | 2005-02-08 | Release date: | 2005-04-18 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | X-Ray Structure of Plasmepsin II Complexed with a Potent Achiral Inhibitor. J.Biol.Chem., 280, 2005
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4GLX
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![BU of 4glx by Molmil](/molmil-images/mine/4glx) | DNA ligase A in complex with inhibitor | Descriptor: | 2-amino-6-bromo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide, DNA (26-MER), DNA (5'-D(*AP*CP*AP*AP*TP*TP*GP*CP*GP*AP*CP*CP*C)-3'), ... | Authors: | Prade, L, Lange, R, Tidten-Luksch, N, Chambovey, A. | Deposit date: | 2012-08-15 | Release date: | 2012-10-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-guided design, synthesis and biological evaluation of novel DNA ligase inhibitors with in vitro and in vivo anti-staphylococcal activity. Bioorg.Med.Chem.Lett., 22, 2012
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4GLW
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![BU of 4glw by Molmil](/molmil-images/mine/4glw) | DNA ligase A in complex with inhibitor | Descriptor: | 7-methoxy-6-methylpteridine-2,4-diamine, BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, DNA ligase, ... | Authors: | Prade, L, Lange, R, Tidten-Luksch, N, Chambovey, A. | Deposit date: | 2012-08-15 | Release date: | 2012-10-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-guided design, synthesis and biological evaluation of novel DNA ligase inhibitors with in vitro and in vivo anti-staphylococcal activity. Bioorg.Med.Chem.Lett., 22, 2012
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3D91
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![BU of 3d91 by Molmil](/molmil-images/mine/3d91) | Human renin in complex with remikiren | Descriptor: | DIMETHYL SULFOXIDE, Nalpha-[(2S)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-[(1S,2R,3S)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxypropyl]-L-histidinamide, Renin | Authors: | Prade, L, Bezencon, O, Bur, D, Weller, T, Fischli, W, Remen, L. | Deposit date: | 2008-05-26 | Release date: | 2008-06-17 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Human renin in complex with remikiren to be published
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1STC
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![BU of 1stc by Molmil](/molmil-images/mine/1stc) | CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC SUBUNIT IN COMPLEX WITH STAUROSPORINE | Descriptor: | CAMP-DEPENDENT PROTEIN KINASE, PROTEIN KINASE INHIBITOR, STAUROSPORINE | Authors: | Prade, L, Engh, R.A, Girod, A, Kinzel, V, Huber, R, Bossemeyer, D. | Deposit date: | 1997-10-10 | Release date: | 1998-02-25 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Staurosporine-induced conformational changes of cAMP-dependent protein kinase catalytic subunit explain inhibitory potential. Structure, 5, 1997
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1XE5
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![BU of 1xe5 by Molmil](/molmil-images/mine/1xe5) | Structure of plasmepsin II in complex of an pepstatin analogue | Descriptor: | 5,5,5-TRIFLUORO-3-HYDROXY-4-[2-(5,5,5-TRIFLUORO-3-HYDROXY-4-{3-METHYL-2-[3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BUTYRYLAMINO]-BUTYRYLAMINO}-PENTANOYLAMINO)-PROPIONYLAMINO]-PENTANOIC ACID METHYL ESTER, Plasmepsin 2 | Authors: | Prade, L. | Deposit date: | 2004-09-09 | Release date: | 2005-08-23 | Last modified: | 2012-12-12 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure of plasmepsin II in complex of an pepstatin analogue To be published
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1XE6
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![BU of 1xe6 by Molmil](/molmil-images/mine/1xe6) | Structure of plasmepsin II in complex of an pepstatin analogue | Descriptor: | 5,5,5-TRIFLUORO-3-HYDROXY-4-[2-(5,5,5-TRIFLUORO-3-HYDROXY-4-{3-METHYL-2-[3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BUTYRYLAMINO]-BUTYRYLAMINO}-PENTANOYLAMINO)-PROPIONYLAMINO]-PENTANOIC ACID, Plasmepsin 2 | Authors: | Prade, L. | Deposit date: | 2004-09-09 | Release date: | 2005-08-23 | Last modified: | 2012-12-12 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure of plasmepsin II in complex of an pepstatin analogue To be published
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1XDH
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![BU of 1xdh by Molmil](/molmil-images/mine/1xdh) | |
2IGX
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![BU of 2igx by Molmil](/molmil-images/mine/2igx) | Achiral, Cheap and Potent Inhibitors of Plasmepsins II | Descriptor: | 5-PENTYL-N-{[4'-(PIPERIDIN-1-YLCARBONYL)BIPHENYL-4-YL]METHYL}-N-[1-(PYRIDIN-2-YLMETHYL)PIPERIDIN-4-YL]PYRIDINE-2-CARBOXAMIDE, Plasmepsin-2 | Authors: | Prade, L. | Deposit date: | 2006-09-25 | Release date: | 2006-11-28 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Achiral, Cheap, and Potent Inhibitors of Plasmepsins I, II, and IV. Chemmedchem, 1, 2006
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2IGY
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![BU of 2igy by Molmil](/molmil-images/mine/2igy) | Achiral, Cheap and Potent Inhibitors of Plasmepsins II | Descriptor: | N-[1-(3-METHYLBUTYL)PIPERIDIN-4-YL]-N-{4-[METHYL(PYRIDIN-4-YL)AMINO]BENZYL}-4-PENTYLBENZAMIDE, Plasmepsin-2 | Authors: | Prade, L. | Deposit date: | 2006-09-25 | Release date: | 2006-11-28 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Achiral, Cheap, and Potent Inhibitors of Plasmepsins I, II, and IV. Chemmedchem, 1, 2006
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1BX9
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![BU of 1bx9 by Molmil](/molmil-images/mine/1bx9) | GLUTATHIONE S-TRANSFERASE IN COMPLEX WITH HERBICIDE | Descriptor: | FOE-4053-glutathione conjugate GGL-FOE-GLY, GLUTATHIONE S-TRANSFERASE | Authors: | Prade, L, Huber, R, Bieseler, B. | Deposit date: | 1998-10-14 | Release date: | 1998-10-21 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structures of herbicides in complex with their detoxifying enzyme glutathione S-transferase - explanations for the selectivity of the enzyme in plants. Structure, 6, 1998
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1AQV
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![BU of 1aqv by Molmil](/molmil-images/mine/1aqv) | GLUTATHIONE S-TRANSFERASE IN COMPLEX WITH P-BROMOBENZYLGLUTATHIONE | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLUTATHIONE S-TRANSFERASE, N-[(4S)-4-ammonio-4-carboxybutanoyl]-S-(4-bromobenzyl)-L-cysteinylglycine | Authors: | Prade, L, Huber, R, Manoharan, T.H, Fahl, W.E, Reuter, W. | Deposit date: | 1997-08-01 | Release date: | 1997-12-24 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Structures of class pi glutathione S-transferase from human placenta in complex with substrate, transition-state analogue and inhibitor. Structure, 5, 1997
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3OAG
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![BU of 3oag by Molmil](/molmil-images/mine/3oag) | Design and optimization of new piperidines as renin inhibitors | Descriptor: | (3R,4S)-N-{2-chloro-5-[(cyclopropylamino)methyl]benzyl}-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | Authors: | Prade, L. | Deposit date: | 2010-08-05 | Release date: | 2010-11-03 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design and optimization of new piperidines as renin inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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3OAD
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![BU of 3oad by Molmil](/molmil-images/mine/3oad) | Design and optimization of new piperidines as renin inhibitors | Descriptor: | (3S,4R)-N-[2-chloro-5-(2-methoxyethyl)benzyl]-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}-4-hydroxypiperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | Authors: | Prade, L. | Deposit date: | 2010-08-05 | Release date: | 2010-11-03 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Design and optimization of new piperidines as renin inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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1AQW
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![BU of 1aqw by Molmil](/molmil-images/mine/1aqw) | GLUTATHIONE S-TRANSFERASE IN COMPLEX WITH GLUTATHIONE | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLUTATHIONE, GLUTATHIONE S-TRANSFERASE | Authors: | Prade, L, Huber, R, Manoharan, T.H, Fahl, W.E, Reuter, W. | Deposit date: | 1997-08-03 | Release date: | 1998-03-18 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structures of class pi glutathione S-transferase from human placenta in complex with substrate, transition-state analogue and inhibitor. Structure, 5, 1997
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1BYE
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![BU of 1bye by Molmil](/molmil-images/mine/1bye) | |
1AQX
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![BU of 1aqx by Molmil](/molmil-images/mine/1aqx) | GLUTATHIONE S-TRANSFERASE IN COMPLEX WITH MEISENHEIMER COMPLEX | Descriptor: | 1-(S-GLUTATHIONYL)-2,4,6-TRINITROCYCLOHEXA-2,5-DIENE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLUTATHIONE S-TRANSFERASE | Authors: | Prade, L, Huber, R, Manoharan, T.H, Fahl, W.E, Reuter, W. | Deposit date: | 1997-08-03 | Release date: | 1998-03-18 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structures of class pi glutathione S-transferase from human placenta in complex with substrate, transition-state analogue and inhibitor. Structure, 5, 1997
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1DJ2
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![BU of 1dj2 by Molmil](/molmil-images/mine/1dj2) | STRUCTURES OF ADENYLOSUCCINATE SYNTHETASE FROM TRITICUM AESTIVUM AND ARABIDOPSIS THALIANA | Descriptor: | ADENYLOSUCCINATE SYNTHETASE, GUANOSINE-5'-DIPHOSPHATE | Authors: | Prade, L, Cowan-Jacob, S.W, Chemla, P, Potter, S, Ward, E, Fonne-Pfister, R. | Deposit date: | 1999-12-01 | Release date: | 2000-03-24 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structures of adenylosuccinate synthetase from Triticum aestivum and Arabidopsis thaliana. J.Mol.Biol., 296, 2000
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1DJ3
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![BU of 1dj3 by Molmil](/molmil-images/mine/1dj3) | STRUCTURES OF ADENYLOSUCCINATE SYNTHETASE FROM TRITICUM AESTIVUM AND ARABIDOPSIS THALIANA | Descriptor: | ADENYLOSUCCINATE SYNTHETASE, GUANOSINE-5'-DIPHOSPHATE | Authors: | Prade, L, Cowan-Jacob, S.W, Chemla, P, Potter, S, Ward, E, Fonne-Pfister, R. | Deposit date: | 1999-12-01 | Release date: | 2000-03-24 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structures of adenylosuccinate synthetase from Triticum aestivum and Arabidopsis thaliana. J.Mol.Biol., 296, 2000
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1QF4
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![BU of 1qf4 by Molmil](/molmil-images/mine/1qf4) | DESIGN, SYNTHESIS, AND X-RAY CRYSTAL STRUCTURE OF AN ENZYME BOUND BISUBSTRATE HYBRID INHIBITOR OF ADENYLOSUCCINATE SYNTHETASE | Descriptor: | (C8-R)-HYDANTOCIDIN 5'-PHOSPHATE, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Hanessian, S, Lu, P.-P, Sanceau, J.-Y, Chemla, P, Gohda, K, Fonne-Pfister, R, Prade, L, Cowan-Jacob, S.W. | Deposit date: | 1999-04-06 | Release date: | 1999-12-02 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | An enzyme-bound bisubstrate hybrid inhibitor of adenylosuccinate synthetase Angew.Chem.Int.Ed.Engl., 38, 1999
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5MMP
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![BU of 5mmp by Molmil](/molmil-images/mine/5mmp) | 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 | Descriptor: | 1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea, DNA gyrase subunit B | Authors: | 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. | Deposit date: | 2016-12-12 | Release date: | 2017-04-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery and Optimization of Isoquinoline Ethyl Ureas as Antibacterial Agents. J. Med. Chem., 60, 2017
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5MMN
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![BU of 5mmn by Molmil](/molmil-images/mine/5mmn) | 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 | Descriptor: | 1-ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea, DNA gyrase subunit B | Authors: | 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. | Deposit date: | 2016-12-12 | Release date: | 2017-04-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery and Optimization of Isoquinoline Ethyl Ureas as Antibacterial Agents. J. Med. Chem., 60, 2017
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5MMO
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![BU of 5mmo by Molmil](/molmil-images/mine/5mmo) | 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 | Descriptor: | DNA gyrase subunit B, PHOSPHATE ION, prop-2-ynyl ~{N}-[[3-(ethylcarbamoylamino)-5-pyridin-4-yl-isoquinolin-8-yl]methyl]carbamate | Authors: | 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. | Deposit date: | 2016-12-12 | Release date: | 2017-04-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Discovery and Optimization of Isoquinoline Ethyl Ureas as Antibacterial Agents. J. Med. Chem., 60, 2017
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1QF5
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![BU of 1qf5 by Molmil](/molmil-images/mine/1qf5) | DESIGN, SYNTHESIS, AND X-RAY CRYSTAL STRUCTURE OF AN ENZYME BOUND BISUBSTRATE HYBRID INHIBITOR OF ADENYLOSUCCINATE SYNTHETASE | Descriptor: | (C8-S)-HYDANTOCIDIN 5'-PHOSPHATE, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Hanessian, S, Lu, P.-P, Sanceau, J.-Y, Chemla, P, Prade, L, Gohda, K, Cowan-Jacob, S.W, Fonne-Pfister, R. | Deposit date: | 1999-04-06 | Release date: | 1999-12-02 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | An enzyme-bound bisubstrate hybrid inhibitor of adenylosuccinate synthetase Angew.Chem.Int.Ed.Engl., 38, 1999
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