3RXO
| Crystal structure of Trypsin complexed with (3-pyrrol-1-ylphenyl)methanamine | Descriptor: | 1-[3-(1H-pyrrol-1-yl)phenyl]methanamine, CALCIUM ION, Cationic trypsin, ... | Authors: | Yamane, J, Yao, M, Zhou, Y, Tanaka, I. | Deposit date: | 2011-05-10 | Release date: | 2011-08-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | In-crystal affinity ranking of fragment hit compounds reveals a relationship with their inhibitory activities J.Appl.Crystallogr., 44, 2011
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3RXI
| Crystal structure of Trypsin complexed with 2-(1H-indol-3-yl)ethanamine | Descriptor: | 2-(1H-INDOL-3-YL)ETHANAMINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Yamane, J, Yao, M, Zhou, Y, Tanaka, I. | Deposit date: | 2011-05-10 | Release date: | 2011-08-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | In-crystal affinity ranking of fragment hit compounds reveals a relationship with their inhibitory activities J.Appl.Crystallogr., 44, 2011
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3RXL
| Crystal structure of Trypsin complexed with (2,5-dimethyl-3-furyl)methanamine | Descriptor: | 1-(2,5-dimethylfuran-3-yl)methanamine, CALCIUM ION, Cationic trypsin, ... | Authors: | Yamane, J, Yao, M, Zhou, Y, Tanaka, I. | Deposit date: | 2011-05-10 | Release date: | 2011-08-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | In-crystal affinity ranking of fragment hit compounds reveals a relationship with their inhibitory activities J.Appl.Crystallogr., 44, 2011
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3RXA
| Crystal structure of Trypsin complexed with cycloheptanamine | Descriptor: | CALCIUM ION, Cationic trypsin, GLYCEROL, ... | Authors: | Yamane, J, Yao, M, Zhou, Y, Tanaka, I. | Deposit date: | 2011-05-10 | Release date: | 2011-08-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | In-crystal affinity ranking of fragment hit compounds reveals a relationship with their inhibitory activities J.Appl.Crystallogr., 44, 2011
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3RXK
| Crystal structure of Trypsin complexed with methyl 4-amino-1-methyl-pyrrolidine-2-carboxylate | Descriptor: | CALCIUM ION, Cationic trypsin, DIMETHYL SULFOXIDE, ... | Authors: | Yamane, J, Yao, M, Zhou, Y, Tanaka, I. | Deposit date: | 2011-05-10 | Release date: | 2011-08-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | In-crystal affinity ranking of fragment hit compounds reveals a relationship with their inhibitory activities J.Appl.Crystallogr., 44, 2011
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3RXV
| Crystal structure of Trypsin complexed with benzamide (F05 and F03, cocktail experiment) | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Yamane, J, Yao, M, Zhou, Y, Tanaka, I. | Deposit date: | 2011-05-10 | Release date: | 2011-08-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | In-crystal affinity ranking of fragment hit compounds reveals a relationship with their inhibitory activities J.Appl.Crystallogr., 44, 2011
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2WI1
| Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | Descriptor: | 4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine, HEAT SHOCK PROTEIN HSP 90-ALPHA, MAGNESIUM ION | Authors: | Brough, P.A, Barril, X, Borgognoni, J, Chene, P, Davies, N.G.M, Davis, B, Drysdale, M.J, Dymock, B, Eccles, S.A, Garcia-Echeverria, C, Fromont, C, Hayes, A, Hubbard, R.E, Jordan, A.M, Rugaard-Jensen, M, Massey, A, Merret, A, Padfield, A, Parsons, R, Radimerski, T, Raynaud, F.I, Robertson, A, Roughley, S.D, Schoepfer, J, Simmonite, H, Surgenor, A, Valenti, M, Walls, S, Webb, P, Wood, M, Workman, P, Wright, L.M. | Deposit date: | 2009-05-08 | Release date: | 2009-07-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 52, 2009
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3SZV
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2XAB
| Structure of HSP90 with an inhibitor bound | Descriptor: | 4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)-6-(1-METHYLETHYL)BENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP 90-ALPHA, | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, m, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, O'Brian, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | Deposit date: | 2010-03-30 | Release date: | 2010-08-11 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of (2,4-Dihydroxy-5-Isopropylphenyl)-[5-(4-Methylpiperazin-1-Ylmethyl)-1,3-Dihydroisoindol-2-Yl]Methanone (at13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design. J.Med.Chem., 53, 2010
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2WTB
| Arabidopsis thaliana multifuctional protein, MFP2 | Descriptor: | FATTY ACID MULTIFUNCTIONAL PROTEIN (ATMFP2) | Authors: | Arent, S, Pye, V.E, Christensen, C.E, Norgaard, A, Henriksen, A. | Deposit date: | 2009-09-15 | Release date: | 2010-05-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The Multi-Functional Protein in Peroxisomal Beta-Oxidation. Structure and Substrate Specificity of the Arabidopsis Thaliana Protein, Mfp2 J.Biol.Chem., 285, 2010
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2WI6
| Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | Descriptor: | 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE, HEAT SHOCK PROTEIN, HSP90-ALPHA | Authors: | Brough, P.A, Barril, X, Borgognoni, J, Chene, P, Davies, N.G.M, Davis, B, Drysdale, M.J, Dymock, B, Eccles, S.A, Garcia-Echeverria, C, Fromont, C, Hayes, A, Hubbard, R.E, Jordan, A.M, Rugaard-Jensen, M, Massey, A, Merret, A, Padfield, A, Parsons, R, Radimerski, T, Raynaud, F.I, Robertson, A, Roughley, S.D, Schoepfer, J, Simmonite, H, Surgenor, A, Valenti, M, Walls, S, Webb, P, Wood, M, Workman, P, Wright, L.M. | Deposit date: | 2009-05-08 | Release date: | 2009-07-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 52, 2009
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2XJJ
| Structure of HSP90 with small molecule inhibitor bound | Descriptor: | 1,3-DIHYDROISOINDOL-2-YL-(6-HYDROXY-3,3-DIMETHYL-1,2-DIHYDROINDOL-5-YL)METHANONE, GLYCEROL, HEAT SHOCK PROTEIN HSP 90-ALPHA | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | Deposit date: | 2010-07-06 | Release date: | 2010-08-11 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of (2,4-Dihydroxy-5-Isopropylphenyl)-[5-(4-Methylpiperazin-1-Ylmethyl)-1,3-Dihydroisoindol-2-Yl]Methanone (at13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design. J.Med.Chem., 53, 2010
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2XDK
| Structure of HSP90 with small molecule inhibitor bound | Descriptor: | 2-AMINO-4-PYRIDYL-PYRIMIDINE, HEAT SHOCK PROTEIN HSP 90-ALPHA | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | Deposit date: | 2010-05-04 | Release date: | 2010-09-01 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency. J.Med.Chem., 53, 2010
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2XHT
| Structure of HSP90 with small molecule inhibitor bound | Descriptor: | (3-TERT-BUTYL-4-HYDROXYPHENYL)MORPHOLIN-4-YL-METHANONE, HEAT SHOCK PROTEIN HSP 90-ALPHA | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | Deposit date: | 2010-06-21 | Release date: | 2010-09-01 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency. J.Med.Chem., 53, 2010
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2XHX
| Structure of HSP90 with small molecule inhibitor bound | Descriptor: | 2-TERT-BUTYL-4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)PHENOL, HEAT SHOCK PROTEIN HSP 90-ALPHA | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | Deposit date: | 2010-06-21 | Release date: | 2010-09-01 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.801 Å) | Cite: | Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency. J.Med.Chem., 53, 2010
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2XK2
| Structure of HSP90 with small molecule inhibitor bound | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, HEAT SHOCK PROTEIN HSP 90-ALPHA, MAGNESIUM ION | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | Deposit date: | 2010-07-07 | Release date: | 2010-09-01 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency. J.Med.Chem., 53, 2010
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2XHR
| Structure of HSP90 with small molecule inhibitor bound | Descriptor: | 4-CHLORO-6-[2,4-DICHLORO-5-(2-MORPHOLIN-4-YLETHOXY)PHENYL]PYRIMIDIN-2-AMINE, HEAT SHOCK PROTEIN HSP 90-ALPHA | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | Deposit date: | 2010-06-21 | Release date: | 2010-09-01 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency. J.Med.Chem., 53, 2010
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2XDL
| Structure of HSP90 with small molecule inhibitor bound | Descriptor: | 2-METHYL-4-DIETHYLAMIDE-PHENOL, HEAT SHOCK PROTEIN HSP 90-ALPHA | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | Deposit date: | 2010-05-04 | Release date: | 2010-09-01 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency. J.Med.Chem., 53, 2010
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2XDX
| Structure of HSP90 with small molecule inhibitor bound | Descriptor: | 4-CHLORO-6-(2-METHOXYPHENYL)PYRIMIDIN-2-AMINE, HEAT SHOCK PROTEIN HSP 90-ALPHA | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, O'Brien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | Deposit date: | 2010-05-10 | Release date: | 2010-09-01 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency. J.Med.Chem., 53, 2010
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3RXS
| Crystal structure of Trypsin complexed with (3-methoxyphenyl)methanamine (F04 and A06, cocktail experiment) | Descriptor: | 1-(3-methoxyphenyl)methanamine, CALCIUM ION, Cationic trypsin, ... | Authors: | Yamane, J, Yao, M, Zhou, Y, Tanaka, I. | Deposit date: | 2011-05-10 | Release date: | 2011-08-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | In-crystal affinity ranking of fragment hit compounds reveals a relationship with their inhibitory activities J.Appl.Crystallogr., 44, 2011
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2X4N
| Crystal structure of MHC CLass I HLA-A2.1 bound to residual fragments of a photocleavable peptide that is cleaved upon UV-light treatment | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, BETA-2-MICROGLOBULIN, GLYCEROL, ... | Authors: | Celie, P.H.N, Toebes, M, Rodenko, B, Ovaa, H, Perrakis, A, Schumacher, T.N.M. | Deposit date: | 2010-02-02 | Release date: | 2010-03-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Uv-Induced Ligand Exchange in Mhc Class I Protein Crystals. J.Am.Chem.Soc., 131, 2009
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3RXE
| Crystal structure of Trypsin complexed with benzamide | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Yamane, J, Yao, M, Zhou, Y, Tanaka, I. | Deposit date: | 2011-05-10 | Release date: | 2011-08-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | In-crystal affinity ranking of fragment hit compounds reveals a relationship with their inhibitory activities J.Appl.Crystallogr., 44, 2011
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3RXR
| Crystal structure of Trypsin complexed with cycloheptanamine (F01 and F03, cocktail experiment) | Descriptor: | CALCIUM ION, Cationic trypsin, DIMETHYL SULFOXIDE, ... | Authors: | Yamane, J, Yao, M, Zhou, Y, Tanaka, I. | Deposit date: | 2011-05-10 | Release date: | 2011-08-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | In-crystal affinity ranking of fragment hit compounds reveals a relationship with their inhibitory activities J.Appl.Crystallogr., 44, 2011
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2WI5
| Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | Descriptor: | 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA | Authors: | Brough, P.A, Barril, X, Borgognoni, J, Chene, P, Davies, N.G.M, Davis, B, Drysdale, M.J, Dymock, B, Eccles, S.A, Garcia-Echeverria, C, Fromont, C, Hayes, A, Hubbard, R.E, Jordan, A.M, Rugaard-Jensen, M, Massey, A, Merret, A, Padfield, A, Parsons, R, Radimerski, T, Raynaud, F.I, Robertson, A, Roughley, S.D, Schoepfer, J, Simmonite, H, Surgenor, A, Valenti, M, Walls, S, Webb, P, Wood, M, Workman, P, Wright, L.M. | Deposit date: | 2009-05-08 | Release date: | 2009-07-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 52, 2009
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2WI3
| Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | Descriptor: | 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE, HEAT SHOCK PROTEIN, HSP 90-ALPHA, ... | Authors: | Brough, P.A, Barril, X, Borgognoni, J, Chene, P, Davies, N.G.M, Davis, B, Drysdale, M.J, Dymock, B, Eccles, S.A, Garcia-Echeverria, C, Fromont, C, Hayes, A, Hubbard, R.E, Jordan, A.M, Rugaard-Jensen, M, Massey, A, Merret, A, Padfield, A, Parsons, R, Radimerski, T, Raynaud, F.I, Robertson, A, Roughley, S.D, Schoepfer, J, Simmonite, H, Surgenor, A, Valenti, M, Walls, S, Webb, P, Wood, M, Workman, P, Wright, L.M. | Deposit date: | 2009-05-08 | Release date: | 2009-07-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 52, 2009
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