1HIL
 
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5JW9
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7KDT
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7KQP
 | | Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose (P43 crystal form) | | Descriptor: | Non-structural protein 3, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE | | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-11-17 | | Release date: | 2020-12-09 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (0.88 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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7KQW
 | | Crystal structure of SARS-CoV-2 NSP3 macrodomain (C2 crystal form, methylated) | | Descriptor: | Non-structural protein 3 | | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-11-17 | | Release date: | 2020-12-09 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (0.93 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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7KQO
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7KR0
 | | Crystal structure of SARS-CoV-2 NSP3 macrodomain (C2 crystal form, 100 K) | | Descriptor: | Non-structural protein 3 | | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-11-18 | | Release date: | 2020-12-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (0.77 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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7KR1
 | | Crystal structure of SARS-CoV-2 NSP3 macrodomain (C2 crystal form, 310 K) | | Descriptor: | Non-structural protein 3 | | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-11-18 | | Release date: | 2020-12-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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3GAR
 | | A PH-DEPENDENT STABLIZATION OF AN ACTIVE SITE LOOP OBSERVED FROM LOW AND HIGH PH CRYSTAL STRUCTURES OF MUTANT MONOMERIC GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE | | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE, PHOSPHATE ION | | Authors: | Su, Y, Yamashita, M.M, Greasley, S.E, Mullen, C.A, Shim, J.H, Jennings, P.A, Benkovic, S.J, Wilson, I.A. | | Deposit date: | 1998-05-13 | | Release date: | 1998-08-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A pH-dependent stabilization of an active site loop observed from low and high pH crystal structures of mutant monomeric glycinamide ribonucleotide transformylase at 1.8 to 1.9 A.
J.Mol.Biol., 281, 1998
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1GRC
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2A4L
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1B39
 | | HUMAN CYCLIN-DEPENDENT KINASE 2 PHOSPHORYLATED ON THR 160 | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, PROTEIN (CELL DIVISION PROTEIN KINASE 2) | | Authors: | Brown, N.R, Noble, M.E.M, Lawrie, A.M, Morris, M.C, Tunnah, P, Divita, G, Johnson, L.N, Endicott, J.A. | | Deposit date: | 1998-12-17 | | Release date: | 1998-12-23 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Effects of phosphorylation of threonine 160 on cyclin-dependent kinase 2 structure and activity.
J.Biol.Chem., 274, 1999
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1B38
 | | HUMAN CYCLIN-DEPENDENT KINASE 2 | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, PROTEIN (CELL DIVISION PROTEIN KINASE 2) | | Authors: | Brown, N.R, Noble, M.E.M, Lawrie, A.M, Morris, M.C, Tunnah, P, Divita, G, Johnson, L.N, Endicott, J.A. | | Deposit date: | 1998-12-17 | | Release date: | 1998-12-23 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Effects of phosphorylation of threonine 160 on cyclin-dependent kinase 2 structure and activity.
J.Biol.Chem., 274, 1999
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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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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: | 2024-05-08 | | 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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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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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: | 2024-11-06 | | 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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2GAR
 | | A PH-DEPENDENT STABLIZATION OF AN ACTIVE SITE LOOP OBSERVED FROM LOW AND HIGH PH CRYSTAL STRUCTURES OF MUTANT MONOMERIC GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE | | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE, PHOSPHATE ION | | Authors: | Su, Y, Yamashita, M.M, Greasley, S.E, Mullen, C.A, Shim, J.H, Jennings, P.A, Benkovic, S.J, Wilson, I.A. | | Deposit date: | 1998-05-13 | | Release date: | 1998-08-12 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A pH-dependent stabilization of an active site loop observed from low and high pH crystal structures of mutant monomeric glycinamide ribonucleotide transformylase at 1.8 to 1.9 A.
J.Mol.Biol., 281, 1998
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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: | 2024-05-08 | | 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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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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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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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: | 2024-10-09 | | 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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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: | 2024-10-16 | | 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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1GAR
 | | TOWARDS STRUCTURE-BASED DRUG DESIGN: CRYSTAL STRUCTURE OF A MULTISUBSTRATE ADDUCT COMPLEX OF GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE AT 1.96 ANGSTROMS RESOLUTION | | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE, N-[4-[[3-(2,4-DIAMINO-1,6-DIHYDRO-6-OXO-4-PYRIMIDINYL)-PROPYL]-[2-((2-OXO-2-((4-PHOSPHORIBOXY)-BUTYL)-AMINO)-ETHYL)-THIO-ACETYL]-AMINO]BENZOYL]-1-GLUTAMIC ACID | | Authors: | Wilson, I.A, Klein, C, Chen, P, Arevalo, J.H. | | Deposit date: | 1994-12-08 | | Release date: | 1995-07-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Towards structure-based drug design: crystal structure of a multisubstrate adduct complex of glycinamide ribonucleotide transformylase at 1.96 A resolution.
J.Mol.Biol., 249, 1995
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5RSO
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000000226 | | Descriptor: | Non-structural protein 3, PARA ACETAMIDO BENZOIC ACID | | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-09-28 | | Release date: | 2020-12-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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