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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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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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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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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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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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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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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1AWF
 | | NOVEL COVALENT THROMBIN INHIBITOR FROM PLANT EXTRACT | | Descriptor: | ALPHA THROMBIN, HIRUGEN, R3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OXO-HEX-4-ENYL)-12,16-DIHYDROXY-14-HYDROXYMETHYL-4,10,13-TRIMETHYL-2,3,4,5,6,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-4-CARBOXYLIC ACID IDOPYRANOSYL ESTER | | Authors: | Jhoti, H, Cleasby, A, Wonacott, A. | | Deposit date: | 1997-10-02 | | Release date: | 1998-10-28 | | Last modified: | 2018-04-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Novel natural product 5,5-trans-lactone inhibitors of human alpha-thrombin: mechanism of action and structural studies.
Biochemistry, 37, 1998
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1AWH
 | | NOVEL COVALENT THROMBIN INHIBITOR FROM PLANT EXTRACT | | Descriptor: | 3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OXO-HEX-4-ENYL)-16-HYDROXY-4,10,13,14-TETRAMETHYL-2,3,4,5,6,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-4-CARBOXYLIC ACID, ALPHA THROMBIN | | Authors: | Jhoti, H, Cleasby, A, Wonacott, A. | | Deposit date: | 1997-10-02 | | Release date: | 1998-10-28 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Novel natural product 5,5-trans-lactone inhibitors of human alpha-thrombin: mechanism of action and structural studies.
Biochemistry, 37, 1998
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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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6QA4
 | | ERK2 mini-fragment binding | | Descriptor: | 1~{H}-pyridin-2-one, 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: | 2018-12-18 | | 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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6QAL
 | | ERK2 mini-fragment binding | | Descriptor: | 1,1-bis(oxidanylidene)thietan-3-ol, 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 (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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6QAQ
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, thiophen-3-ylmethylazanium | | 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 (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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2W96
 | | Crystal Structure of CDK4 in complex with a D-type cyclin | | Descriptor: | CELL DIVISION PROTEIN KINASE 4, G1/S-SPECIFIC CYCLIN-D1, GLYCEROL | | Authors: | Day, P.J, Cleasby, A, Tickle, I.J, Reilly, M.O, Coyle, J.E, Holding, F.P, McMenamin, R.L, Yon, J, Chopra, R, Lengauer, C, Jhoti, H. | | Deposit date: | 2009-01-21 | | Release date: | 2009-03-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of Human Cdk4 in Complex with a D-Type Cyclin.
Proc.Natl.Acad.Sci.USA, 106, 2009
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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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6QAW
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, [1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylazanium | | 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 (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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6QAH
 | | ERK2 mini-fragment binding | | Descriptor: | 1-azanylpropylideneazanium, 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: | 2019-06-26 | | 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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1TAH
 | | THE CRYSTAL STRUCTURE OF TRIACYLGLYCEROL LIPASE FROM PSEUDOMONAS GLUMAE REVEALS A PARTIALLY REDUNDANT CATALYTIC ASPARTATE | | Descriptor: | CALCIUM ION, LIPASE | | Authors: | Noble, M.E.M, Cleasby, A, Johnson, L.N, Egmond, M, Frenken, L.G.J. | | Deposit date: | 1993-12-21 | | Release date: | 1994-05-31 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | The crystal structure of triacylglycerol lipase from Pseudomonas glumae reveals a partially redundant catalytic aspartate.
FEBS Lett., 331, 1993
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2W99
 | | Crystal Structure of CDK4 in complex with a D-type cyclin | | Descriptor: | CELL DIVISION PROTEIN KINASE 4, G1/S-SPECIFIC CYCLIN-D1 | | Authors: | Day, P.J, Cleasby, A, Tickle, I.J, Reilly, M.O, Coyle, J.E, Holding, F.P, McMenamin, R.L, Yon, J, Chopra, R, Lengauer, C, Jhoti, H. | | Deposit date: | 2009-01-22 | | Release date: | 2009-03-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structure of Human Cdk4 in Complex with a D-Type Cyclin.
Proc.Natl.Acad.Sci.USA, 106, 2009
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2W9F
 | | Crystal Structure of CDK4 in complex with a D-type cyclin | | Descriptor: | CELL DIVISION PROTEIN KINASE 4, G1/S-SPECIFIC CYCLIN-D1 | | Authors: | Day, P.J, Cleasby, A, Tickle, I.J, Reilly, M.O, Coyle, J.E, Holding, F.P, McMenamin, R.L, Yon, J, Chopra, R, Lengauer, C, Jhoti, H. | | Deposit date: | 2009-01-23 | | Release date: | 2009-03-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Crystal Structure of Human Cdk4 in Complex with a D-Type Cyclin.
Proc.Natl.Acad.Sci.USA, 106, 2009
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2W9Z
 | | Crystal Structure of CDK4 in complex with a D-type cyclin | | Descriptor: | CELL DIVISION PROTEIN KINASE 4, G1/S-SPECIFIC CYCLIN-D1 | | Authors: | Day, P.J, Cleasby, A, Tickle, I.J, Reilly, M.O, Coyle, J.E, Holding, F.P, McMenamin, R.L, Yon, J, Chopra, R, Lengauer, C, Jhoti, H. | | Deposit date: | 2009-01-30 | | Release date: | 2009-03-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Crystal Structure of Human Cdk4 in Complex with a D-Type Cyclin.
Proc.Natl.Acad.Sci.USA, 106, 2009
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