6Q7T
 
 | | ERK2 mini-fragment binding | | Descriptor: | 1,2-oxazol-3-amine, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-13 | | Release date: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6Q7S
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, PHENOL, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-13 | | Release date: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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1TCV
 | | Crystal Structure of the Purine Nucleoside Phosphorylase from Schistosoma mansoni in complex with Non-detergent Sulfobetaine 195 and acetate | | Descriptor: | ACETATE ION, ETHYL DIMETHYL AMMONIO PROPANE SULFONATE, purine-nucleoside phosphorylase | | Authors: | Pereira, H.D, Franco, G.R, Cleasby, A, Garratt, R.C. | | Deposit date: | 2004-05-21 | | Release date: | 2005-05-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structures for the Potential Drug Target Purine Nucleoside Phosphorylase from Schistosoma mansoni Causal Agent of Schistosomiasis.
J.Mol.Biol., 353, 2005
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1TCU
 | | Crystal Structure of the Purine Nucleoside Phosphorylase from Schistosoma mansoni in complex with phosphate and acetate | | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | | Authors: | Pereira, H.D, Franco, G.R, Cleasby, A, Garratt, R.C. | | Deposit date: | 2004-05-21 | | Release date: | 2005-05-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structures for the Potential Drug Target Purine Nucleoside Phosphorylase from Schistosoma mansoni Causal Agent of Schistosomiasis.
J.Mol.Biol., 353, 2005
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6Q7K
 | | ERK2 mini-fragment binding | | Descriptor: | 1H-imidazol-2-amine, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-13 | | Release date: | 2019-03-27 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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1TD1
 | | Crystal Structure of the Purine Nucleoside Phosphorylase from Schistosoma mansoni in complex with acetate | | Descriptor: | ACETATE ION, purine-nucleoside phosphorylase | | Authors: | Pereira, H.D, Franco, G.R, Cleasby, A, Garratt, R.C. | | Deposit date: | 2004-05-21 | | Release date: | 2005-05-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structures for the Potential Drug Target Purine Nucleoside Phosphorylase from Schistosoma mansoni Causal Agent of Schistosomiasis.
J.Mol.Biol., 353, 2005
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1QHR
 | | NOVEL COVALENT ACTIVE SITE THROMBIN INHIBITORS | | Descriptor: | 6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE, ALPHA THROMBIN, HIRUGEN | | Authors: | Jhoti, H, Cleasby, A, Reid, S, Thomas, P, Wonacott, A. | | Deposit date: | 1999-05-26 | | Release date: | 2000-05-31 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structures of thrombin complexed to a novel series of synthetic inhibitors containing a 5,5-trans-lactone template.
Biochemistry, 38, 1999
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1QJ6
 | | Novel Covalent Active Site Thrombin Inhibitors | | Descriptor: | 6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID, HIRUGEN, THROMBIN | | Authors: | Jhoti, H, Cleasby, A. | | Deposit date: | 1999-06-22 | | Release date: | 2000-06-22 | | Last modified: | 2018-05-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal Structures of Thrombin Complexed to a Novel Series of Synthetic Inhibitors Containing a 5,5-Trans-Lactone Template
Biochemistry, 38, 1999
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1QJ7
 | | Novel Covalent Active Site Thrombin Inhibitors | | Descriptor: | 6-CARBAMIMIDOYL-2-[5-(3-DIETHYLCARBAMOYL-PHENYL)-2-HYDROXY-INDAN-1-YL]-HEXANOIC ACID, HIRUGEN, THROMBIN | | Authors: | Jhoti, H, Cleasby, A. | | Deposit date: | 1999-06-22 | | Release date: | 2000-06-22 | | Last modified: | 2018-05-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal Structures of Thrombin Complexed to a Novel Series of Synthetic Inhibitors Containing a 5,5-Trans-Lactone Template
Biochemistry, 38, 1999
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1QJ1
 | | Novel Covalent Active Site Thrombin Inhibitors | | Descriptor: | 6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID, HIRUGEN, THROMBIN | | Authors: | Jhoti, H, Cleasby, A. | | Deposit date: | 1999-06-21 | | Release date: | 2000-06-22 | | Last modified: | 2018-05-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structures of Thrombin Complexed to a Novel Series of Synthetic Inhibitors Containing a 5,5-Trans-Lactone Template
Biochemistry, 38, 1999
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2QPL
 | | Crystal structure of calf spleen purine nucleoside phosphorylase complexed to a novel purine analogue | | Descriptor: | 4-amino-7-methylpyrazolo[1,5-a][1,3,5]triazin-2(1H)-one, MAGNESIUM ION, Purine nucleoside phosphorylase, ... | | Authors: | Pereira, H.M, Berdini, V, Cleasby, A, Garratt, R.C. | | Deposit date: | 2007-07-24 | | Release date: | 2007-12-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of calf spleen purine nucleoside phosphorylase complexed to a novel purine analogue.
Febs Lett., 581, 2007
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2UV5
 | | Crystal Structure of a CBS domain pair from the regulatory gamma1 subunit of human AMPK in complex with AMP | | Descriptor: | 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT GAMMA-1, AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE | | Authors: | Day, P, Sharff, A, Parra, L, Cleasby, A, Williams, M, Horer, S, Nar, H, Redemann, N, Tickle, I, Yon, J. | | Deposit date: | 2007-03-09 | | Release date: | 2007-05-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Structure of a Cbs-Domain Pair from the Regulatory Gamma1 Subunit of Human Ampk in Complex with AMP and Zmp.
Acta Crystallogr.,Sect.D, 63, 2007
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2UV7
 | | Crystal Structure of a CBS domain pair from the regulatory gamma1 subunit of human AMPK in complex with AMP | | Descriptor: | 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT GAMMA-1, ADENOSINE MONOPHOSPHATE | | Authors: | Day, P, Sharff, A, Parra, L, Cleasby, A, Williams, M, Horer, S, Nar, H, Redemann, N, Tickle, I, Yon, J. | | Deposit date: | 2007-03-09 | | Release date: | 2007-05-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of a Cbs-Domain Pair from the Regulatory Gamma1 Subunit of Human Ampk in Complex with AMP and Zmp.
Acta Crystallogr.,Sect.D, 63, 2007
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2UV6
 | | Crystal Structure of a CBS domain pair from the regulatory gamma1 subunit of human AMPK in complex with AMP | | Descriptor: | 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT GAMMA-1, ADENOSINE MONOPHOSPHATE | | Authors: | Day, P, Sharff, A, Parra, L, Cleasby, A, Williams, M, Horer, S, Nar, H, Redemann, N, Tickle, I, Yon, J. | | Deposit date: | 2007-03-09 | | Release date: | 2007-05-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of a Cbs-Domain Pair from the Regulatory Gamma1 Subunit of Human Ampk in Complex with AMP and Zmp.
Acta Crystallogr.,Sect.D, 63, 2007
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2UV4
 | | Crystal Structure of a CBS domain pair from the regulatory gamma1 subunit of human AMPK in complex with AMP | | Descriptor: | 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT GAMMA-1, ADENOSINE MONOPHOSPHATE | | Authors: | Day, P, Sharff, A, PArra, L, Cleasby, A, Williams, M, Horer, S, Nar, H, Redemann, N, Tickle, I, Yon, J. | | Deposit date: | 2007-03-09 | | Release date: | 2007-05-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Structure of a Cbs-Domain Pair from the Regulatory Gamma1 Subunit of Human Ampk in Complex with AMP and Zmp.
Acta Crystallogr.,Sect.D, 63, 2007
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1WBG
 | | Active site thrombin inhibitors | | Descriptor: | 3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE, DIMETHYL SULFOXIDE, HIRUGEN, ... | | Authors: | Hartshorn, M.J, Murray, C.W, Cleasby, A, Frederickson, M, Tickle, I.J, Jhoti, H. | | Deposit date: | 2004-11-01 | | Release date: | 2005-01-27 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Fragment-Based Lead Discovery Using X-Ray Crystallography
J.Med.Chem., 48, 2005
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7NR9
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7NR8
 | | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | | Descriptor: | (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-2-oxidanyl-ethyl]propanamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | O'Reilly, M, Cleasby, A. | | Deposit date: | 2021-03-03 | | Release date: | 2021-10-06 | | Method: | X-RAY DIFFRACTION (1.627 Å) | | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J.Med.Chem., 64, 2021
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7NR5
 | | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | | Descriptor: | (2~{R})-2-[5-[5-chloranyl-2-[(2-methyl-1,2,3-triazol-4-yl)amino]pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A. | | Deposit date: | 2021-03-03 | | Release date: | 2021-10-06 | | Method: | X-RAY DIFFRACTION (1.766 Å) | | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J.Med.Chem., 64, 2021
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1WAY
 | | Active site thrombin inhibitors | | Descriptor: | 4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE, DIMETHYL SULFOXIDE, HIRUGEN, ... | | Authors: | Hartshorn, M.J, Murray, C.W, Cleasby, A, Frederickson, M, Tickle, I.J, Jhoti, H. | | Deposit date: | 2004-10-28 | | Release date: | 2005-01-27 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Fragment-Based Lead Discovery Using X-Ray Crystallography
J.Med.Chem., 48, 2005
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1W84
 | | p38 Kinase crystal structure in complex with small molecule inhibitor | | Descriptor: | 3-(2-PYRIDIN-4-YLETHYL)-1H-INDOLE, MITOGEN-ACTIVATED PROTEIN KINASE 14 | | Authors: | Tickle, J, Jhoti, H, Cleasby, A, Devine, L. | | Deposit date: | 2004-09-16 | | Release date: | 2005-02-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Identification of novel p38alpha MAP kinase inhibitors using fragment-based lead generation.
J. Med. Chem., 48, 2005
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1W83
 | | p38 Kinase crystal structure in complex with small molecule inhibitor | | Descriptor: | MITOGEN-ACTIVATED PROTEIN KINASE 14, N-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL)-PHENYL]-3-FLUORO- | | Authors: | Tickle, J, Jhoti, H, Cleasby, A, Devine, L. | | Deposit date: | 2004-09-16 | | Release date: | 2005-02-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Identification of novel p38alpha MAP kinase inhibitors using fragment-based lead generation.
J. Med. Chem., 48, 2005
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1WAX
 | | Protein tyrosine phosphatase 1B with active site inhibitor | | Descriptor: | MAGNESIUM ION, PROTEIN-TYROSINE PHOSPHATASE, [[4-(AMINOMETHYL)PHENYL]AMINO]OXO-ACETIC ACID, | | Authors: | Hartshorn, M.J, Murray, C.W, Cleasby, A, Frederickson, M, Tickle, I.J, Jhoti, H. | | Deposit date: | 2004-10-28 | | Release date: | 2005-01-27 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Fragment-Based Lead Discovery Using X-Ray Crystallography
J.Med.Chem., 48, 2005
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1WBT
 | | Identification of novel p38 alpha MAP Kinase inhibitors using fragment-based lead generation. | | Descriptor: | 3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-6-YL]BENZAMIDE, MITOGEN-ACTIVATED PROTEIN KINASE 14 | | Authors: | Tickle, J, Cleasby, A, Devine, L.A, Jhoti, H. | | Deposit date: | 2004-11-05 | | Release date: | 2005-11-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of Novel P38Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation.
J.Med.Chem., 48, 2005
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1WBS
 | | Identification of novel p38 alpha MAP Kinase inhibitors using fragment-based lead generation. | | Descriptor: | 3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-5-YL]BENZAMIDE, GLYCEROL, MITOGEN-ACTIVATED PROTEIN KINASE 14 | | Authors: | Tickle, J, Cleasby, A, Devine, L.A, Jhoti, H. | | Deposit date: | 2004-11-05 | | Release date: | 2005-11-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification of Novel P38Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation.
J.Med.Chem., 48, 2005
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