1UQR
 
 | | Type II 3-dehydroquinate dehydratase (DHQase) from Actinobacillus pleuropneumoniae | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-DEHYDROQUINATE DEHYDRATASE, SULFATE ION | | Authors: | Maes, D, Gonzalez-Ramirez, L.A, Lopez-Jaramillo, J, Yu, B, De Bondt, H, Zegers, I, Afonina, E, Garcia-Ruiz, J.M, Gulnik, S. | | Deposit date: | 2003-10-16 | | Release date: | 2003-10-30 | | Last modified: | 2019-07-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural Study of the Type II 3-Dehydroquinate Dehydratase from Actinobacillus Pleuropneumoniae
Acta Crystallogr.,Sect.D, 60, 2004
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3GOL
 | | HCV NS5b polymerase in complex with 1,5 benzodiazepine inhibitor (R)-11d | | Descriptor: | (11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one, MAGNESIUM ION, RNA-directed RNA polymerase | | Authors: | Nyanguile, O, De Bondt, H. | | Deposit date: | 2009-03-19 | | Release date: | 2009-06-16 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | 1,5-Benzodiazepine inhibitors of HCV NS5B polymerase.
Bioorg.Med.Chem.Lett., 19, 2009
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3GNV
 | | HCV NS5B polymerase in complex with 1,5 benzodiazepine inhibitor 1b | | Descriptor: | (11R)-10-acetyl-11-[4-(benzyloxy)-2-chlorophenyl]-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one, GLYCEROL, RNA-directed RNA polymerase | | Authors: | De Bondt, H, Nyanguile, O. | | Deposit date: | 2009-03-18 | | Release date: | 2009-10-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structure-based design of a benzodiazepine scaffold yields a potent allosteric inhibitor of hepatitis C NS5B RNA polymerase.
J.Med.Chem., 52, 2009
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3KPE
 | | Solution structure of the respiratory syncytial virus (RSV)six-helix bundle complexed with TMC353121, a small-moleucule inhibitor of RSV | | Descriptor: | 2-[[6-[[[2-(3-hydroxypropyl)-5-methylphenyl]amino]methyl]-2-[[3-(4-morpholinyl)propyl]amino]-1H-benzimidazol-1-yl]methyl]-6-methyl-3-pyridinol, Fusion glycoprotein F0, TETRAETHYLENE GLYCOL | | Authors: | Roymans, D, De Bondt, H, Arnoult, E, Cummings, M.D, Van Vlijmen, H, Andries, K. | | Deposit date: | 2009-11-16 | | Release date: | 2009-12-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Binding of a potent small-molecule inhibitor of six-helix bundle formation requires interactions with both heptad-repeats of the RSV fusion protein.
Proc.Natl.Acad.Sci.USA, 107, 2010
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1HPB
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3GNW
 | | HCV NS5B polymerase in complex with 1,5 benzodiazepine inhibitor 4c | | Descriptor: | (11S)-11-[4-(benzyloxy)-2-fluorophenyl]-3,3-dimethyl-10-[(6-methylpyridin-2-yl)carbonyl]-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide, CHLORIDE ION, RNA-directed RNA polymerase | | Authors: | Nyanguile, O, De Bondt, H. | | Deposit date: | 2009-03-18 | | Release date: | 2009-10-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Structure-based design of a benzodiazepine scaffold yields a potent allosteric inhibitor of hepatitis C NS5B RNA polymerase.
J.Med.Chem., 52, 2009
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1OIR
 | | Imidazopyridines: a potent and selective class of Cyclin-dependent Kinase inhibitors identified through Structure-based hybridisation | | Descriptor: | 1-(DIMETHYLAMINO)-3-(4-{{4-(2-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)PYRIMIDIN-2-YL]AMINO}PHENOXY)PROPAN-2-OL, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Beattie, J.F, Breault, G.A, Byth, K.F, Culshaw, J.D, Ellston, R.P.A, Green, S, Minshull, C.A, Norman, R.A, Pauptit, R.A, Thomas, A.P, Jewsbury, P.J. | | Deposit date: | 2003-06-24 | | Release date: | 2003-09-04 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Imidazo[1,2-A]Pyridines: A Potent and Selective Class of Cyclin-Dependent Kinase Inhibitors Identified Through Structure-Based Hybridisation
Bioorg.Med.Chem.Lett., 13, 2003
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1OIQ
 | | Imidazopyridines: a potent and selective class of Cyclin-dependent Kinase inhibitors identified through Structure-based hybridisation | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, N-[4-(2-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)-2-PYRIMIDINYL]ACETAMIDE | | Authors: | Beattie, J.F, Breault, G.A, Byth, K.F, Culshaw, J.D, Ellston, R.P.A, Green, S, Minshull, C.A, Norman, R.A, Pauptit, R.A, Thomas, A.P, Jewsbury, P.J. | | Deposit date: | 2003-06-24 | | Release date: | 2003-09-04 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Imidazo[1,2-A]Pyridines: A Potent and Selective Class of Cyclin-Dependent Kinase Inhibitors Identified Through Structure-Based Hybridisation
Bioorg.Med.Chem.Lett., 13, 2003
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1OIT
 | | Imidazopyridines: a potent and selective class of Cyclin-dependent Kinase inhibitors identified through Structure-based hybridisation | | Descriptor: | 4-[(4-IMIDAZO[1,2-A]PYRIDIN-3-YLPYRIMIDIN-2-YL)AMINO]BENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Beattie, J.F, Breault, G.A, Byth, K.F, Culshaw, J.D, Ellston, R.P.A, Green, S, Minshull, C.A, Norman, R.A, Pauptit, R.A, Thomas, A.P, Jewsbury, P.J. | | Deposit date: | 2003-06-24 | | Release date: | 2003-09-04 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Imidazo[1,2-A]Pyridines: A Potent and Selective Class of Cyclin-Dependent Kinase Inhibitors Identified Through Structure-Based Hybridisation
Bioorg.Med.Chem.Lett., 13, 2003
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1V1K
 | | CDK2 IN COMPLEX WITH A DISUBSTITUTED 4, 6-BIS ANILINO PYRIMIDINE CDK4 INHIBITOR | | Descriptor: | (2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Beattie, J.F, Breault, G.A, Ellston, R.P.A, Green, S, Jewsbury, P.J, Midgley, C.J, Naven, R.T, Minshull, C.A, Pauptit, R.A, Tucker, J.A, Pease, J.E. | | Deposit date: | 2004-04-16 | | Release date: | 2004-05-04 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Cyclin-Dependent Kinase 4 Inhibitors as a Treatment for Cancer. Part 1: Identification and Optimisation of Substituted 4,6-Bis Anilino Pyrimidines
Bioorg.Med.Chem.Lett., 13, 2003
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1URW
 | | CDK2 IN COMPLEX WITH AN IMIDAZO[1,2-b]PYRIDAZINE | | Descriptor: | 2-[4-(N-(3-DIMETHYLAMINOPROPYL)SULPHAMOYL)ANILINO]-, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Byth, K.F, Cooper, N, Culshaw, J.D, Heaton, D.W, Oakes, S.E, Minshull, C.A, Norman, R.A, Pauptit, R.A, Tucker, J.A, Breed, J, Pannifer, A, Rowsell, S, Stanway, J.J, Valentine, A.L, Thomas, A.P. | | Deposit date: | 2003-11-11 | | Release date: | 2004-04-23 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Imidazo[1,2-B]Pyridazines: A Potent and Selective Class of Cyclin-Dependent Kinase Inhibitors
Bioorg.Med.Chem.Lett., 14, 2004
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1H08
 | | CDK2 in complex with a disubstituted 2, 4-bis anilino pyrimidine CDK4 inhibitor | | Descriptor: | (2R)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL, (2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL, CELL DIVISION PROTEIN KINASE 2, ... | | Authors: | Breault, G.A, Ellston, R.P.A, Green, S, James, S.R, Jewsbury, P.J, Midgley, C.J, Minshull, C.A, Pauptit, R.A, Tucker, J.A, Pease, J.E. | | Deposit date: | 2002-06-11 | | Release date: | 2003-07-11 | | Last modified: | 2011-10-12 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Cyclin-Dependent Kinase 4 Inhibitors as a Treatment for Cancer. Part 1: Identification and Optimisation of Substituted 4,6-Bis Anilino Pyrimidines
Bioorg.Med.Chem.Lett., 13, 2003
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1H01
 | | CDK2 in complex with a disubstituted 2, 4-bis anilino pyrimidine CDK4 inhibitor | | Descriptor: | (2R)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL, (2S)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL, CYCLIN-DEPENDENT KINASE 2, ... | | Authors: | Breault, G.A, Ellston, R.P.A, Green, S, James, S.R, Jewsbury, P.J, Midgley, C.J, Minshull, C.A, Pauptit, R.A, Tucker, J.A, Pease, J.E. | | Deposit date: | 2002-06-10 | | Release date: | 2003-07-11 | | Last modified: | 2011-10-19 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Cyclin-Dependent Kinase 4 Inhibitors as a Treatment for Cancer. Part 1: Identification and Optimisation of Substituted 4,6-Bis Anilino Pyrimidines
Bioorg.Med.Chem.Lett., 13, 2003
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1H07
 | | CDK2 in complex with a disubstituted 4, 6-bis anilino pyrimidine CDK4 inhibitor | | Descriptor: | ((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2R)-3-(DIMETHYLAMINO)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)ACETONITRILE, ((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2S)-3-(DIMETHYLAMINO)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)ACETONITRILE, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Beattie, J.F, Breault, G.A, Ellston, R.P.A, Green, S, Jewsbury, P.J, Midgley, C.J, Naven, R.T, Minshull, C.A, Pauptit, R.A, Tucker, J.A, Pease, J.E. | | Deposit date: | 2002-06-11 | | Release date: | 2003-07-11 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Cyclin-Dependent Kinase 4 Inhibitors as a Treatment for Cancer. Part 1: Identification and Optimisation of Substituted 4,6-Bis Anilino Pyrimidines
Bioorg.Med.Chem.Lett., 13, 2003
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1H00
 | | CDK2 in complex with a disubstituted 4, 6-bis anilino pyrimidine CDK4 inhibitor | | Descriptor: | (2R)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL, (2S)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Beattie, J.F, Breault, G.A, Ellston, R.P.A, Green, S, Jewsbury, P.J, Midgley, C.J, Naven, R.T, Minshull, C.A, Pauptit, R.A, Tucker, J.A, Pease, J.E. | | Deposit date: | 2002-06-10 | | Release date: | 2003-07-11 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Cyclin-Dependent Kinase 4 Inhibitors as a Treatment for Cancer. Part 1: Identification and Optimisation of Substituted 4,6-Bis Anilino Pyrimidines
Bioorg.Med.Chem.Lett., 13, 2003
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