1WBO
 
 | | fragment based p38 inhibitors | | Descriptor: | 2-CHLOROPHENOL, MITOGEN-ACTIVATED PROTEIN KINASE 14 | | Authors: | Cleasby, A, Devine, L, Gill, A, Jhoti, H. | | Deposit date: | 2004-11-04 | | Release date: | 2005-01-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Fragment-Based Lead Discovery Using X-Ray Crystallography
J.Med.Chem., 48, 2005
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1WBU
 | | Fragment based lead discovery using crystallography | | Descriptor: | 5-AMINO-1H-PYRIMIDINE-2,4-DIONE, RIBONUCLEASE | | Authors: | Cleasby, A, Hartshorn, M.J, Murray, C.W, Jhoti, H, Tickle, I.J. | | Deposit date: | 2004-11-05 | | Release date: | 2005-01-27 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Fragment-Based Lead Discovery Using X-Ray Crystallography
J.Med.Chem., 48, 2005
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1WCC
 | | Screening for fragment binding by X-ray crystallography | | Descriptor: | 2-AMINO-6-CHLOROPYRAZINE, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Cleasby, A, O'Reilly, M, Hartshorn, M.J, Murray, C.W, Tickle, I.J, Jhoti, H, Frederickson, M. | | Deposit date: | 2004-11-12 | | Release date: | 2005-01-27 | | Last modified: | 2024-05-08 | | 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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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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1MPP
 | | X-RAY ANALYSES OF ASPARTIC PROTEINASES. V. STRUCTURE AND REFINEMENT AT 2.0 ANGSTROMS RESOLUTION OF THE ASPARTIC PROTEINASE FROM MUCOR PUSILLUS | | Descriptor: | PEPSIN, SULFATE ION | | Authors: | Newman, M, Watson, F, Roychowdhury, P, Jones, H, Badasso, M, Cleasby, A, Wood, S.P, Tickle, I.J, Blundell, T.L. | | Deposit date: | 1992-02-19 | | Release date: | 1993-10-31 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | X-ray analyses of aspartic proteinases. V. Structure and refinement at 2.0 A resolution of the aspartic proteinase from Mucor pusillus.
J.Mol.Biol., 230, 1993
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3E0Q
 | | Crystal structure of Schistosoma mansoni purine nucleoside phosphorylase complexed with a novel monocyclic inhibitor | | Descriptor: | 6-amino-5-bromo-1,2,3,4-tetrahydropyrimidine-2,4-dione, DIMETHYL SULFOXIDE, Purine-nucleoside phosphorylase | | Authors: | Pereira, H.M, Berdini, V, Ferri, M.R, Cleasby, A, Garratt, R.C. | | Deposit date: | 2008-07-31 | | Release date: | 2009-08-18 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of Schistosoma purine nucleoside phosphorylase complexed with a novel monocyclic inhibitor.
Acta Trop., 114, 2010
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6N69
 | | rat hPGDS complexed with a quinoline | | Descriptor: | GLUTATHIONE, Hematopoietic prostaglandin D synthase, quinoline-3-carbonitrile | | Authors: | Shewchuk, L.M, Cleasby, A. | | Deposit date: | 2018-11-26 | | Release date: | 2019-03-27 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The discovery of quinoline-3-carboxamides as hematopoietic prostaglandin D synthase (H-PGDS) inhibitors.
Bioorg. Med. Chem., 27, 2019
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1GQQ
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1GQY
 | | MURC - CRYSTAL STRUCTURE OF THE ENZYME FROM HAEMOPHILUS INFLUENZAE COMPLEXED WITH AMPPCP | | Descriptor: | MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, UDP-N-ACETYLMURAMATE-L-ALANINE LIGASE | | Authors: | Skarzynski, T, Cleasby, A, Domenici, E, Gevi, M, Shaw, J. | | Deposit date: | 2001-12-06 | | Release date: | 2003-06-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structures of Udp-N-Acetylmuramate-L-Alanine Ligase (Murc) from Haemophilus Influenzae
To be Published
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1CGL
 | | Structure of the catalytic domain of fibroblast collagenase complexed with an inhibitor | | Descriptor: | CALCIUM ION, FIBROBLAST COLLAGENASE, N-[(1S)-3-{[(benzyloxy)carbonyl]amino}-1-carboxypropyl]-L-leucyl-N-(2-morpholin-4-ylethyl)-L-phenylalaninamide, ... | | Authors: | Lovejoy, B, Cleasby, A, Hassell, A.M, Longley, K, Luther, M.A, Weigl, D, Mcgeehan, G, Mcelroy, A.B, Drewry, D, Lambert, M.H, Jordan, S.R. | | Deposit date: | 1993-11-17 | | Release date: | 1995-02-27 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of the catalytic domain of fibroblast collagenase complexed with an inhibitor.
Science, 263, 1994
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5BVW
 | | Fragment-based discovery of potent and selective DDR1/2 inhibitors | | Descriptor: | Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE | | Authors: | Murray, C, Berdini, V, Buck, I, Carr, M, Cleasby, A, Coyle, J, Curry, J, Day, J, Hearn, K, Iqbal, A, Lee, L, Martins, V, Mortenson, P, Munck, J, Page, L, Patel, S, Roomans, S, Kirsten, T, Saxty, G. | | Deposit date: | 2015-06-05 | | Release date: | 2015-08-05 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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5BVK
 | | Fragment-based discovery of potent and selective DDR1/2 inhibitors | | Descriptor: | 1-(2-chlorophenyl)-3-(pyridin-3-ylmethyl)urea, Epithelial discoidin domain-containing receptor 1, IODIDE ION | | Authors: | Murray, C, Berdini, V, Buck, I, Carr, M, Cleasby, A, Coyle, J, Curry, J, Day, J, Hearn, K, Iqbal, A, Lee, L, Martins, V, Mortenson, P, Munck, J, Page, L, Patel, S, Roomans, S, Kirsten, T, Saxty, G. | | Deposit date: | 2015-06-05 | | Release date: | 2015-08-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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5BVO
 | | Fragment-based discovery of potent and selective DDR1/2 inhibitors | | Descriptor: | Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-(5-{(1S)-1-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl}-2-methylphenyl)imidazo[1,2-a]pyridine-3-carboxamide | | Authors: | Murray, C, Berdini, V, Buck, I, Carr, M, Cleasby, A, Coyle, J, Curry, J, Day, J, Hearn, K, Iqbal, A, Lee, L, Martins, V, Mortenson, P, Munck, J, Page, L, Patel, S, Roomans, S, Kirsten, T, Saxty, G. | | Deposit date: | 2015-06-05 | | Release date: | 2015-08-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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5BVN
 | | Fragment-based discovery of potent and selective DDR1/2 inhibitors | | Descriptor: | Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-[5-({[(3-fluorophenyl)carbamoyl]amino}methyl)-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide | | Authors: | Murray, C, Berdini, V, Buck, I, Carr, M, Cleasby, A, Coyle, J, Curry, J, Day, J, Hearn, K, Iqbal, A, Lee, L, Martins, V, Mortenson, P, Munck, J, Page, L, Patel, S, Roomans, S, Kirsten, T, Saxty, G. | | Deposit date: | 2015-06-05 | | Release date: | 2015-08-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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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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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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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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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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6QA3
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, PYRAZOLE, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-18 | | Release date: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6QA1
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, pyridin-2-amine | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-18 | | Release date: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6QAG
 | | ERK2 mini-fragment binding | | Descriptor: | 1~{H}-1,2,3-triazole, 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: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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