3LDQ
 
 | | Crystal structure of HSC70/BAG1 in complex with small molecule inhibitor | | Descriptor: | 8-[(quinolin-2-ylmethyl)amino]adenosine, BAG family molecular chaperone regulator 1, Heat shock cognate 71 kDa protein | | Authors: | Dokurno, P, Surgenor, A.E, Shaw, T, Macias, A.T, Massey, A.J, Williamson, D.S. | | Deposit date: | 2010-01-13 | | Release date: | 2011-01-26 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Adenosine-Derived Inhibitors of 78 kDa Glucose Regulated Protein (Grp78) ATPase: Insights into Isoform Selectivity.
J.Med.Chem., 54, 2011
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3LDP
 | | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with small molecule inhibitor | | Descriptor: | 78 kDa glucose-regulated protein, 8-[(quinolin-2-ylmethyl)amino]adenosine | | Authors: | Dokurno, P, Surgenor, A.E, Shaw, T, Macias, A.T, Massey, A.J, Williamson, D.S. | | Deposit date: | 2010-01-13 | | Release date: | 2011-01-26 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Adenosine-Derived Inhibitors of 78 kDa Glucose Regulated Protein (Grp78) ATPase: Insights into Isoform Selectivity.
J.Med.Chem., 54, 2011
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3LDL
 | | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with ATP | | Descriptor: | 78 kDa glucose-regulated protein, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION | | Authors: | Dokurno, P, Surgenor, A.E, Shaw, T, Macias, A.T, Massey, A.J, Williamson, D.S. | | Deposit date: | 2010-01-13 | | Release date: | 2011-01-26 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Adenosine-Derived Inhibitors of 78 kDa Glucose Regulated Protein (Grp78) ATPase: Insights into Isoform Selectivity.
J.Med.Chem., 54, 2011
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3LDO
 | | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with AMPPNP | | Descriptor: | 78 kDa glucose-regulated protein, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Dokurno, P, Surgenor, A.E, Shaw, T, Macias, A.T, Massey, A.J, Williamson, D.S. | | Deposit date: | 2010-01-13 | | Release date: | 2011-01-26 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Adenosine-Derived Inhibitors of 78 kDa Glucose Regulated Protein (Grp78) ATPase: Insights into Isoform Selectivity.
J.Med.Chem., 54, 2011
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3M3Z
 | | Crystal structure of HSC70/BAG1 in complex with small molecule inhibitor | | Descriptor: | 5'-O-(2-amino-2-oxoethyl)-8-(methylamino)adenosine, BAG family molecular chaperone regulator 1, Heat shock cognate 71 kDa protein | | Authors: | Dokurno, P, Surgenor, A.E, Shaw, T, Macias, A.T, Massey, A.J, Williamson, D.S. | | Deposit date: | 2010-03-10 | | Release date: | 2011-01-26 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Adenosine-Derived Inhibitors of 78 kDa Glucose Regulated Protein (Grp78) ATPase: Insights into Isoform Selectivity.
J.Med.Chem., 54, 2011
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7A4O
 | | Structure of DYRK1A in complex with AMPNP | | Descriptor: | Dual specificity tyrosine-phosphorylation-regulated kinase 1A, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Dokurno, P, Surgenor, A.E, Hubbard, R.E. | | Deposit date: | 2020-08-20 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
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7A53
 | | Structure of DYRK1A in complex with compound 7 | | Descriptor: | (3~{E})-3-[(5-methylfuran-2-yl)methylidene]-1~{H}-indol-2-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Hubbard, R.E. | | Deposit date: | 2020-08-20 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
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7A4S
 | | Structure of DYRK1A in complex with compound 2 | | Descriptor: | 7-chlorothieno[3,2-c]pyridin-4-amine, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Hubbard, R.E. | | Deposit date: | 2020-08-20 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
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7A4Z
 | | Structure of DYRK1A in complex with compound 4 | | Descriptor: | 3-(4-methoxyphenyl)-1~{H}-pyrazol-5-amine, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Hubbard, R.E. | | Deposit date: | 2020-08-20 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
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7A4R
 | | Structure of DYRK1A in complex with compound 1 | | Descriptor: | 2-amino-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Hubbard, R.E. | | Deposit date: | 2020-08-20 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
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7A55
 | | Structure of DYRK1A in complex with compound 8 | | Descriptor: | 3-(1-methylpyrazol-4-yl)-1~{H}-pyrazole-5-carboxylic acid, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Hubbard, R.E. | | Deposit date: | 2020-08-20 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
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7A52
 | | Structure of DYRK1A in complex with compound 6 | | Descriptor: | 3-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ... | | Authors: | Dokurno, P, Surgenor, A.E, Hubbard, R.E. | | Deposit date: | 2020-08-20 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
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7A4W
 | | Structure of DYRK1A in complex with compound 3 | | Descriptor: | 6-(4-methoxyphenyl)pyrimidine-2,4-diamine, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Hubbard, R.E. | | Deposit date: | 2020-08-20 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
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7A5N
 | | Structure of DYRK1A in complex with compound 34 | | Descriptor: | 5-(2-azanylpyridin-4-yl)-~{N}-[[2,6-bis(fluoranyl)phenyl]methyl]-2-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Hubbard, R.E. | | Deposit date: | 2020-08-21 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
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7A5D
 | | Structure of DYRK1A in complex with compound 16 | | Descriptor: | 4-azanyl-2-methyl-6-pyridin-3-yl-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Hubbard, R.E. | | Deposit date: | 2020-08-21 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
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7A5B
 | | Structure of DYRK1A in complex with complex 10 | | Descriptor: | 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Hubbard, R.E. | | Deposit date: | 2020-08-20 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
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7A51
 | | Structure of DYRK1A in complex with compound 5 | | Descriptor: | 4-azanyl-6-bromanyl-7-methyl-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Hubbard, R.E. | | Deposit date: | 2020-08-20 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
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7A5L
 | | tructure of DYRK1A in complex with compound 24 | | Descriptor: | 4-[2-methyl-4-(thiophen-3-ylmethoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]pyridin-2-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Hubbard, R.E. | | Deposit date: | 2020-08-21 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
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2C6I
 | | Crystal structure of the human CDK2 complexed with the triazolopyrimidine inhibitor | | Descriptor: | 4-{[5-(CYCLOHEXYLMETHOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Richardson, C.M, Dokurno, P, Murray, J.B, Surgenor, A.E. | | Deposit date: | 2005-11-10 | | Release date: | 2005-12-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Triazolo[1,5-A]Pyrimidines as Novel Cdk2 Inhibitors: Protein Structure-Guided Design and Sar.
Bioorg.Med.Chem.Lett., 16, 2006
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2BRB
 | | Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity | | Descriptor: | 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION | | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Kierstan, P, Potter, A, Robertson, A.G.S, Surgenor, A.E. | | Deposit date: | 2005-05-04 | | Release date: | 2005-05-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
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2C68
 | | Crystal structure of the human CDK2 complexed with the triazolopyrimidine inhibitor | | Descriptor: | (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Richardson, C.M, Dokurno, P, Murray, J.B, Surgenor, A.E. | | Deposit date: | 2005-11-08 | | Release date: | 2005-12-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Triazolo[1,5-A]Pyrimidines as Novel Cdk2 Inhibitors: Protein Structure-Guided Design and Sar.
Bioorg.Med.Chem.Lett., 16, 2006
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2BRH
 | | Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity | | Descriptor: | N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Kierstan, P, Potter, A, Robertson, A.G.S, Surgenor, A.E. | | Deposit date: | 2005-05-05 | | Release date: | 2005-05-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
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2BRG
 | | Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity | | Descriptor: | (5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Kierstan, P, Potter, A, Robertson, A.G.S, Surgenor, A.E. | | Deposit date: | 2005-05-05 | | Release date: | 2005-05-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
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2BRM
 | | Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity | | Descriptor: | 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Kierstan, P, Potter, A, Robertson, A.G.S, Surgenor, A.E. | | Deposit date: | 2005-05-09 | | Release date: | 2005-05-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
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2BRN
 | | Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity | | Descriptor: | (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Kierstan, P, Potter, A, Robertson, A.G.S, Surgenor, A.E. | | Deposit date: | 2005-05-09 | | Release date: | 2005-05-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
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