2XA5
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2WX9
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2WYP
| Crystal structure of sialic acid binding protein | Descriptor: | SIALIC ACID-BINDING PERIPLASMIC PROTEIN SIAP, deamino-beta-neuraminic acid | Authors: | Fischer, M, Hubbard, R.E. | Deposit date: | 2009-11-18 | Release date: | 2011-01-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Water networks can determine the affinity of ligand binding to proteins. J.Am.Chem.Soc., 2019
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2WYK
| SiaP in complex with Neu5Gc | Descriptor: | N-glycolyl-beta-neuraminic acid, SIALIC ACID-BINDING PERIPLASMIC PROTEIN SIAP, THIOCYANATE ION | Authors: | Fischer, M, Hubbard, R.E. | Deposit date: | 2009-11-16 | Release date: | 2011-01-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Water networks can determine the affinity of ligand binding to proteins. J.Am.Chem.Soc., 2019
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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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2WI4
| Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | Descriptor: | 4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-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 (2.4 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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2WI2
| Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | Descriptor: | 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE, DIMETHYL SULFOXIDE, 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 (2.09 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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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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2WI7
| Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | Descriptor: | 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-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 (2.5 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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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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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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2XWK
| SiaP R147A mutant in complex with Neu5Ac | Descriptor: | N-acetyl-beta-neuraminic acid, SIALIC ACID-BINDING PERIPLASMIC PROTEIN SIAP | Authors: | Fischer, M, Hubbard, R.E. | Deposit date: | 2010-11-04 | Release date: | 2011-11-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Tripartite ATP-Independent Periplasmic (Trap) Transporters Use an Arginine-Mediated Selectivity Filter for High Affinity Substrate Binding. J.Biol.Chem., 290, 2015
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2XXK
| SiaP complex | Descriptor: | N-acetyl-beta-neuraminic acid, SIALIC ACID-BINDING PERIPLASMIC PROTEIN SIAP | Authors: | Fischer, M, Hubbard, R.E. | Deposit date: | 2010-11-10 | Release date: | 2011-11-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Siap Complex To be Published
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2XWV
| SiaP complex | Descriptor: | N-acetyl-beta-neuraminic acid, SIALIC ACID-BINDING PERIPLASMIC PROTEIN SIAP | Authors: | Fischer, M, Hubbard, R.E. | Deposit date: | 2010-11-05 | Release date: | 2011-11-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Tripartite ATP-Independent Periplasmic (Trap) Transporters Use an Arginine-Mediated Selectivity Filter for High Affinity Substrate Binding. J.Biol.Chem., 290, 2015
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2XWO
| SiaP R147E mutant in complex with sialylamide | Descriptor: | (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide, SIALIC ACID-BINDING PERIPLASMIC PROTEIN SIAP | Authors: | Fischer, M, Hubbard, R.E. | Deposit date: | 2010-11-04 | Release date: | 2011-11-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Tripartite ATP-Independent Periplasmic (Trap) Transporters Use an Arginine-Mediated Selectivity Filter for High Affinity Substrate Binding. J.Biol.Chem., 290, 2015
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2XWI
| SiaP R147K mutant in complex with Neu5Ac | Descriptor: | N-acetyl-beta-neuraminic acid, SIALIC ACID-BINDING PERIPLASMIC PROTEIN SIAP | Authors: | Fischer, M, Hubbard, R.E. | Deposit date: | 2010-11-04 | Release date: | 2011-11-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.195 Å) | Cite: | Tripartite ATP-Independent Periplasmic (Trap) Transporters Use an Arginine-Mediated Selectivity Filter for High Affinity Substrate Binding. J.Biol.Chem., 290, 2015
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2YEA
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2YEG
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2YEI
| HSP90 inhibitors and drugs from fragment and virtual screening | Descriptor: | HEAT SHOCK PROTEIN HSP 90-ALPHA, METHYL 2-(3,5-DIHYDROXYPHENYL)ETHANOATE, METHYL 5-ISOXAZOL-5-YL-3-METHYL-1H-PYRAZOLE-4-CARBOXYLATE | Authors: | Roughley, S.D, Hubbard, R.E, Baker, L.M. | Deposit date: | 2011-03-25 | Release date: | 2011-06-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90. J.Med.Chem., 54, 2011
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2YE2
| HSP90 inhibitors and drugs from fragment and virtual screening | Descriptor: | HEAT SHOCK PROTEIN HSP 90-ALPHA, METHYL 2-(3,5-DIHYDROXYPHENYL)ETHANOATE, SULFATE ION | Authors: | Roughley, S.D, Hubbard, R.E, Baker, L.M. | Deposit date: | 2011-03-25 | Release date: | 2011-06-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90. J.Med.Chem., 54, 2011
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2YEH
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2YEF
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2YEB
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2YEC
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2YE7
| HSP90 inhibitors and drugs from fragment and virtual screening | Descriptor: | 2-[(3,5-DIMETHYL-1H-PYRAZOL-4-YL)SULFANYL]-5-METHYLSULFANYL-1,3,4-THIADIAZOLE, HEAT SHOCK PROTEIN HSP 90-ALPHA | Authors: | Roughley, S.D, Hubbard, R.E, Baker, L.M. | Deposit date: | 2011-03-25 | Release date: | 2011-06-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90. J.Med.Chem., 54, 2011
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