4X2J
| Selection of fragments for kinase inhibitor design: decoration is key | Descriptor: | 4-[(3-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(8H)-one, SULFATE ION, TGF-beta receptor type-1 | Authors: | Czodrowski, P, Hoelzemann, G, Barnickel, G, Greiner, H, Musil, D. | Deposit date: | 2014-11-26 | Release date: | 2014-12-24 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Selection of fragments for kinase inhibitor design: decoration is key. J.Med.Chem., 58, 2015
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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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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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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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5HNB
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1CSE
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4FL3
| Structural and Biophysical Characterization of the Syk Activation Switch | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Tyrosine-protein kinase SYK | Authors: | Graedler, U, Schwarz, D, Dresing, V, Musil, M, Bomke, J, Frech, M, Jaekel, S, Rysiok, T, Mueller-Pompalla, D, Wegener, A. | Deposit date: | 2012-06-14 | Release date: | 2012-11-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural and biophysical characterization of the syk activation switch. J.Mol.Biol., 425, 2013
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4FL1
| Structural and Biophysical Characterization of the Syk Activation Switch | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Tyrosine-protein kinase SYK | Authors: | Graedler, U, Schwarz, D, Dresing, V, Musil, M, Bomke, J, Frech, M, Jaekel, S, Rysiok, T, Mueller-Pompalla, D, Wegener, A. | Deposit date: | 2012-06-14 | Release date: | 2012-11-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Structural and biophysical characterization of the syk activation switch. J.Mol.Biol., 425, 2013
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4FL2
| Structural and Biophysical Characterization of the Syk Activation Switch | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Tyrosine-protein kinase SYK | Authors: | Graedler, U, Schwarz, D, Dresing, V, Musil, M, Bomke, J, Frech, M, Jaekel, S, Rysiok, T, Mueller-Pompalla, D, Wegener, A. | Deposit date: | 2012-06-14 | Release date: | 2012-11-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Structural and biophysical characterization of the syk activation switch. J.Mol.Biol., 425, 2013
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1CSB
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1A7C
| HUMAN PLASMINOGEN ACTIVATOR INHIBITOR TYPE-1 IN COMPLEX WITH A PENTAPEPTIDE | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-D-ribopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, PENTAPEPTIDE, ... | Authors: | Xue, Y, Inghardt, T, Sjolin, L, Deinum, J. | Deposit date: | 1998-03-12 | Release date: | 1999-03-23 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Interfering with the inhibitory mechanism of serpins: crystal structure of a complex formed between cleaved plasminogen activator inhibitor type 1 and a reactive-centre loop peptide Structure, 6, 1998
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1SIB
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5ODX
| Crystal Structure of Hsp90-alpha N-Domain in complex with Indazole derivative | Descriptor: | 3-[(3~{S})-3-methoxypiperidin-1-yl]carbonyl-~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-1~{H}-indazole-5-carboxamide, DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha | Authors: | Amaral, M, Schuetz, D. | Deposit date: | 2017-07-07 | Release date: | 2018-04-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.82 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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5LNZ
| HSP90 WITH indazole derivative | Descriptor: | Heat shock protein HSP 90-alpha, ~{N}3-butyl-~{N}3,~{N}5-dimethyl-~{N}5-(4-morpholin-4-ylphenyl)-6-oxidanyl-2~{H}-indazole-3,5-dicarboxamide | Authors: | Graedler, U, Amaral, M, Schuetz, D. | Deposit date: | 2016-08-08 | Release date: | 2017-11-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.54 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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5LNY
| HSP90 WITH indazole derivative | Descriptor: | 6-Hydroxy-3-(piperidine-1-carbonyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide, Heat shock protein HSP 90-alpha | Authors: | Graedler, U, Amaral, M, Schuetz, D. | Deposit date: | 2016-08-08 | Release date: | 2017-11-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.88 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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5NYH
| Crystal Structure of Hsp90-alpha N-Domain in complex with Indazole derivative | Descriptor: | Heat shock protein HSP 90-alpha, ~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-3-pyrrolidin-1-ylcarbonyl-2~{H}-indazole-5-carboxamide | Authors: | Amaral, M. | Deposit date: | 2017-05-11 | Release date: | 2018-04-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.65 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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5LO1
| HSP90 WITH indazole derivative | Descriptor: | 1-[2-Amino-4-(1,3-dihydro-isoindole-2-carbonyl)-quinazolin-6-yl]-cyclobutanecarboxylic acid ethylamide, Heat shock protein HSP 90-alpha | Authors: | Graedler, U, Amaral, M, Schuetz, D. | Deposit date: | 2016-08-08 | Release date: | 2017-11-29 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.7 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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5LO0
| HSP90 WITH indazole derivative | Descriptor: | Heat shock protein HSP 90-alpha, [2-azanyl-6-[4,5-bis(fluoranyl)-2-(4-methylpiperazin-1-yl)sulfonyl-phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone | Authors: | Graedler, U, Amaral, M, Schuetz, D. | Deposit date: | 2016-08-08 | Release date: | 2017-11-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 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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