1HYP
 
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6ZJZ
 | | Discovery of M5049: a novel selective TLR7/8 inhibitor for treatment of autoimmunity | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-[(3~{R},5~{S})-3-azanyl-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile, FORMIC ACID, ... | | Authors: | Musil, D, Lehman, M, Strauss, J. | | Deposit date: | 2020-06-29 | | Release date: | 2020-12-30 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.489 Å) | | Cite: | Discovery of M5049: A Novel Selective Toll-Like Receptor 7/8 Inhibitor for Treatment of Autoimmunity.
J.Pharmacol.Exp.Ther., 376, 2021
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6HHR
 | | Hsp90 in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazole-3-thione | | Descriptor: | 3-[2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazole-5-thione, Heat shock protein HSP 90-alpha, SULFATE ION | | Authors: | Musil, D, Lehman, M, Eggenweiler, H.-M. | | Deposit date: | 2018-08-29 | | Release date: | 2019-07-10 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics.
J.Chem.Inf.Model., 59, 2019
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1QNY
 | | X-ray refinement of D2O soaked crystal of concanavalin A | | Descriptor: | CALCIUM ION, CONCANAVALIN A, MANGANESE (II) ION | | Authors: | Habash, J, Raftery, J, Nuttall, R, Price, H.J, Lehmann, M.S, Wilkinson, C, Kalb(Gilboa), A.J, Helliwell, J.R. | | Deposit date: | 1999-10-26 | | Release date: | 2000-04-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Direct Determination of the Positions of Deuterium Atoms of Bound Water in Concanavalin a by Neutron Laue Crystallography
Acta Crystallogr.,Sect.D, 56, 2000
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6EL5
 | | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | | Descriptor: | 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE, Heat shock protein HSP 90-alpha | | Authors: | Musil, D, Lehmann, M, Eggenweiler, H.-M. | | Deposit date: | 2017-09-27 | | Release date: | 2018-05-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
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6EI5
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6ELO
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6ELN
 | | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | | Descriptor: | 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol, Heat shock protein HSP 90-alpha, SULFATE ION | | Authors: | Musil, D, Lehmann, M, Eggenweiler, H.-M. | | Deposit date: | 2017-09-29 | | Release date: | 2018-05-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
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6ELP
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7OCV
 | | Human TNKS1 in complex with 3-[4-(1-Hydroxy-1-methyl-ethyl)-phenyl]-6-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one | | Descriptor: | 6-methyl-3-[4-(2-oxidanylpropan-2-yl)phenyl]-4~{H}-pyrrolo[1,2-a]pyrazin-1-one, ACETATE ION, Poly [ADP-ribose] polymerase, ... | | Authors: | Musil, D, Lehmann, M, Buchstaller, H.-P. | | Deposit date: | 2021-04-28 | | Release date: | 2021-07-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.432 Å) | | Cite: | Optimization of a Screening Hit toward M2912, an Oral Tankyrase Inhibitor with Antitumor Activity in Colorectal Cancer Models.
J.Med.Chem., 64, 2021
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6QEG
 | | CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR 2-Oxo-1-phenyl-pyrrolidine-3-carboxylic acid (2-thiophen-2-yl-ethyl)-amide | | Descriptor: | (3~{S})-3-oxidanyl-2-oxidanylidene-1-phenyl-~{N}-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Musil, D, Heinrich, T, Lehmann, M. | | Deposit date: | 2019-01-07 | | Release date: | 2019-05-01 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors.
J.Med.Chem., 62, 2019
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6QEH
 | | CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR 5-Chloro-quinolin-8-ol | | Descriptor: | 5-chloranylquinolin-8-ol, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Musil, D, Heinrich, T, Lehmann, M. | | Deposit date: | 2019-01-07 | | Release date: | 2019-05-01 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors.
J.Med.Chem., 62, 2019
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6QEI
 | | CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR 5,6-Difluoro-3-(2-isopropoxy-4-piperazin-1-yl-phenyl)-1H-indole-2-carboxylic acid amide | | Descriptor: | 1,2-ETHANEDIOL, 5,6-bis(fluoranyl)-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-carboxamide, DIMETHYL SULFOXIDE, ... | | Authors: | Musil, D, Heinrich, T, Lehmann, M. | | Deposit date: | 2019-01-07 | | Release date: | 2019-05-01 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors.
J.Med.Chem., 62, 2019
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6QEJ
 | | CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR Thiophene-2-sulfonic acid (4-fluoro-benzyl)-(4H-[1,2,4]triazol-3-ylmethyl)-amide | | Descriptor: | 1,2-ETHANEDIOL, MANGANESE (II) ION, Methionine aminopeptidase 2, ... | | Authors: | Musil, D, Heinrich, T, Lehmann, M. | | Deposit date: | 2019-01-07 | | Release date: | 2019-05-01 | | Last modified: | 2019-06-05 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors.
J.Med.Chem., 62, 2019
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6QEF
 | | CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR (S)-3-Hydroxy-2-oxo-1-phenyl-pyrrolidine-3-carboxylic acid 3-chloro-5-fluoro-benzylamide | | Descriptor: | (3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-phenyl-pyrrolidine-3-carboxamide, 1,2-ETHANEDIOL, GLYCEROL, ... | | Authors: | Musil, D, Heinrich, T, Lehmann, M. | | Deposit date: | 2019-01-07 | | Release date: | 2019-05-01 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors.
J.Med.Chem., 62, 2019
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6QED
 | | CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX; WITH AN INHIBITOR (S)-3-Hydroxy-2-oxo-1-(2-oxo-1,2,3,4-tetrahydro-quinolin-6-yl)-pyrrolidine-3-carboxylic acid 3-chloro-5-fluoro-benzylamide | | Descriptor: | (3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)pyrrolidine-3-carboxamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | Musil, D, Heinrich, T, Lehmann, M. | | Deposit date: | 2019-01-07 | | Release date: | 2019-05-01 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors.
J.Med.Chem., 62, 2019
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6EY9
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6EY8
 | | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | | Descriptor: | DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha, SULFATE ION, ... | | Authors: | Musil, D, Lehmann, M, Buchstaller, H.-P. | | Deposit date: | 2017-11-11 | | Release date: | 2018-05-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
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4EFU
 | | Hsp90 Alpha N-terminal Domain in Complex with an Inhibitor 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid benzyl-methyl-amide | | Descriptor: | Heat shock protein HSP 90-alpha, N-benzyl-6-hydroxy-N-methyl-3-(3-methylbenzyl)-1H-indazole-5-carboxamide, SULFATE ION | | Authors: | Musil, D, Lehmann, M, Graedler, U, Buchstaller, H.-P. | | Deposit date: | 2012-03-30 | | Release date: | 2012-06-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fragment-based discovery of hydroxy-indazole-carboxamides as novel small molecule inhibitors of Hsp90
Bioorg.Med.Chem.Lett., 22, 2012
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6EYA
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6EYB
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6F1N
 | | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | | Descriptor: | 4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid, Heat shock protein HSP 90-alpha, SULFATE ION | | Authors: | Musil, D, Lehmann, M, Eggenweiler, H.-M. | | Deposit date: | 2017-11-22 | | Release date: | 2018-05-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
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6FCJ
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5OD7
 | | Hsp90 inhibitor desolvation as a rationale to steer on-rates and impact residence time | | Descriptor: | Heat shock protein HSP 90-alpha, [2-azanyl-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone | | Authors: | Schuetz, D.A, Richter, L, Amaral, M, Grandits, M, Musil, D, Graedler, U, Buchstaller, H.-P, Eggenweiler, H.-M, Frech, M, Ecker, G.F, Lehmann, M. | | Deposit date: | 2017-07-04 | | Release date: | 2018-11-21 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors.
J.Med.Chem., 61, 2018
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4EEH
 | | Hsp90 Alpha N-terminal Domain in Complex with an Inhibitor 3-(4-Hydroxy-phenyl)-1H-indazol-6-ol | | Descriptor: | 3-(4-hydroxyphenyl)-1H-indazol-6-ol, Heat shock protein HSP 90-alpha, SULFATE ION | | Authors: | Musil, D, Lehmann, M, Graedler, U, Buchstaller, H.-P. | | Deposit date: | 2012-03-28 | | Release date: | 2012-06-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Fragment-based discovery of hydroxy-indazole-carboxamides as novel small molecule inhibitors of Hsp90
Bioorg.Med.Chem.Lett., 22, 2012
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