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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5OCI
| Human Heat Shock Protein 90 bound to 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide | Descriptor: | 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide, Heat shock protein HSP 90-alpha | Authors: | Schuetz, D.A, Richter, L, Amaral, M, Grandits, M, Musil, D, Graedler, U, Frech, M, Ecker, G.F. | Deposit date: | 2017-07-03 | Release date: | 2018-05-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.62 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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4BAM
| Thrombin in complex with inhibitor | Descriptor: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(dimethylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, ... | Authors: | Xue, Y, Musil, D. | Deposit date: | 2012-09-14 | Release date: | 2013-01-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors. Biochemistry, 52, 2013
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4BAH
| Thrombin in complex with inhibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, SODIUM ION, ... | Authors: | Xue, Y, Musil, D. | Deposit date: | 2012-09-14 | Release date: | 2013-01-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors. Biochemistry, 52, 2013
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4BAQ
| Thrombin in complex with inhibitor | Descriptor: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(ethylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, ... | Authors: | Xue, Y, Musil, D. | Deposit date: | 2012-09-14 | Release date: | 2013-01-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors. Biochemistry, 52, 2013
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4BAN
| Thrombin in complex with inhibitor | Descriptor: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(methylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ... | Authors: | Xue, Y, Musil, D. | Deposit date: | 2012-09-14 | Release date: | 2013-01-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors. Biochemistry, 52, 2013
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4BAK
| Thrombin in complex with inhibitor | Descriptor: | (2S)-N-(4-CARBAMIMIDOYLBENZYL)-1-[(2R)-2-CYCLOHEXYL-2-{[2-OXO-2-(PROPYLAMINO)ETHYL]AMINO}ACETYL]AZETIDINE-2-CARBOXAMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, ... | Authors: | Xue, Y, Musil, D. | Deposit date: | 2012-09-14 | Release date: | 2013-01-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors. Biochemistry, 52, 2013
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4BAO
| Thrombin in complex with inhibitor | Descriptor: | (2S)-1-[(2R)-2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-cyclohexyl-ethanoyl]-N-[(4-carbamimidoylphenyl)methyl]azetidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ... | Authors: | Xue, Y, Musil, D. | Deposit date: | 2012-09-14 | Release date: | 2013-01-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors. Biochemistry, 52, 2013
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1K21
| HUMAN THROMBIN-INHIBITOR COMPLEX | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-2, Prothrombin, ... | Authors: | Stubbs, M.T, Musil, D. | Deposit date: | 2001-09-26 | Release date: | 2002-05-08 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Factorising ligand affinity: a combined thermodynamic and crystallographic study of trypsin and thrombin inhibition. J.Mol.Biol., 313, 2001
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1K22
| HUMAN THROMBIN-INHIBITOR COMPLEX | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-2, Prothrombin, ... | Authors: | Stubbs, M.T, Musil, D. | Deposit date: | 2001-09-26 | Release date: | 2002-05-08 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Factorising ligand affinity: a combined thermodynamic and crystallographic study of trypsin and thrombin inhibition. J.Mol.Biol., 313, 2001
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4K8A
| Fragment-based discovery of Focal Adhesion Kinase Inhibitors | Descriptor: | 3-bromo-5-(2H-tetrazol-5-yl)pyridine, Focal adhesion kinase 1 | Authors: | Graedler, U, Bomke, J, Musil, D, Dresing, V, Lehmann, M, Hoelzemann, G, Esdar, C, Krier, M, Heinrich, T. | Deposit date: | 2013-04-18 | Release date: | 2013-09-11 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.91 Å) | Cite: | Fragment-based discovery of focal adhesion kinase inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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