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5LIA
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CRYSTAL STRUCTURE OF MURINE AUTOTAXIN IN COMPLEX WITH A SMALL MOLECULE INHIBITOR
Descriptor:Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, N-ACETYL-D-GLUCOSAMINE, BETA-D-MANNOSE, ...
Authors:Turnbull, A.P., Shah, P., Cheasty, A., Raynham, T., Pang, L., Owen, P.
Deposit date:2016-07-14
Release date:2016-11-09
Last modified:2016-12-28
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Discovery of potent inhibitors of the lysophospholipase autotaxin.
Bioorg. Med. Chem. Lett., 26, 2016
1ROV
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LIPOXYGENASE-3 TREATED WITH CUMENE HYDROPEROXIDE
Descriptor:Seed lipoxygenase-3, FE (III) ION
Authors:Vahedi-Faridi, A., Brault, P.A., Shah, P., Kim, Y.W., Dunham, W.R., Funk, M.O.
Deposit date:2003-12-02
Release date:2004-03-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Interaction between non-heme iron of lipoxygenases and cumene hydroperoxide: basis for enzyme activation, inactivation, and inhibition
J.Am.Chem.Soc., 126, 2004
4GRV
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THE CRYSTAL STRUCTURE OF THE NEUROTENSIN RECEPTOR NTS1 IN COMPLEX WITH NEUROTENSIN (8-13)
Descriptor:Neurotensin receptor type 1, lysozyme chimera, Neurotensin 8-13, ...
Authors:Noinaj, N., White, J.F., Shibata, Y., Love, J., Kloss, B., Xu, F., Gvozdenovic-Jeremic, J., Shah, P., Shiloach, J., Tate, C.G., Grisshammer, R.
Deposit date:2012-08-27
Release date:2012-10-17
Last modified:2017-08-09
Method:X-RAY DIFFRACTION (2.802 Å)
Cite:Structure of the agonist-bound neurotensin receptor.
Nature, 490, 2012
4XEE
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STRUCTURE OF ACTIVE-LIKE NEUROTENSIN RECEPTOR
Descriptor:Neurotensin receptor type 1, Endolysin chimera, Neurotensin/neuromedin N, ...
Authors:Krumm, B.E., White, J.F., Shah, P., Grisshammer, R.
Deposit date:2014-12-23
Release date:2015-07-29
Last modified:2015-08-05
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural prerequisites for G-protein activation by the neurotensin receptor.
Nat Commun, 6, 2015
4XES
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STRUCTURE OF ACTIVE-LIKE NEUROTENSIN RECEPTOR
Descriptor:Neurotensin receptor type 1, Endolysin chimera, Neurotensin/neuromedin N, ...
Authors:Krumm, B.E., White, J.F., Shah, P., Grisshammer, R.
Deposit date:2014-12-24
Release date:2015-07-29
Last modified:2015-08-05
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural prerequisites for G-protein activation by the neurotensin receptor.
Nat Commun, 6, 2015
2JC0
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CRYSTAL STRUCTURE OF HEPATITIS C VIRUS POLYMERASE IN COMPLEX WITH INHIBITOR SB655264
Descriptor:RNA-DEPENDENT RNA-POLYMERASE, (2S,4S,5R)-2-ISOBUTYL-5-(2-THIENYL)-1-[4-(TRIFLUOROMETHYL)BENZOYL]PYRROLIDINE-2,4-DICARBOXYLIC ACID
Authors:Wonacott, A., Skarzynski, T., Singh, O.M.
Deposit date:2006-12-18
Release date:2007-02-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Optimization of Novel Acyl Pyrrolidine Inhibitors of Hepatitis C Virus RNA-Dependent RNA Polymerase Leading to a Development Candidate.
J.Med.Chem., 50, 2007
2JC1
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CRYSTAL STRUCTURE OF HEPATITIS C VIRUS POLYMERASE IN COMPLEX WITH INHIBITOR SB698223
Descriptor:RNA-DEPENDENT RNA-POLYMERASE, (2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-THIAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID
Authors:Wonacott, A., Skarzynski, T., Singh, O.M.
Deposit date:2006-12-18
Release date:2007-02-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Optimization of Novel Acyl Pyrrolidine Inhibitors of Hepatitis C Virus RNA-Dependent RNA Polymerase Leading to a Development Candidate.
J.Med.Chem., 50, 2007
1H1B
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CRYSTAL STRUCTURE OF HUMAN NEUTROPHIL ELASTASE COMPLEXED WITH AN INHIBITOR (GW475151)
Descriptor:LEUKOCYTE ELASTASE, (2S)-3-METHYL-2-((2R,3S)-3-[(METHYLSULFONYL)AMINO]-1-{[2-(PYRROLIDIN-1-YLMETHYL)-1,3-OXAZOL-4-YL]CARBONYL}PYRROLIDIN-2-YL)BUTANOIC ACID, N-ACETYL-D-GLUCOSAMINE, ...
Authors:Macdonald, S.J.F., Dowle, M.D., Harrison, L.A., Clarke, G.D.E., Inglis, G.G.A., Johnson, M.R., Smith, R.A., Amour, A., Fleetwood, G., Humphreys, D.C., Molloy, C.R., Dixon, M., Godward, R.E., Wonacott, A.J., Singh, O.M.P., Hodgson, S.T., Hardy, G.W.
Deposit date:2002-07-05
Release date:2002-08-29
Last modified:2011-09-14
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of Further Pyrrolidine Trans-Lactams as Inhibitors of Human Neutrophil Elastase (Hne) with Potential as Development Candidates and the Crystal Structure of Hne Complexed with an Inhibitor (Gw475151)
J.Med.Chem., 45, 2002
1HV7
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PORCINE PANCREATIC ELASTASE COMPLEXED WITH GW311616A
Descriptor:ELASTASE 1, SULFATE ION, N-[2-(1-FORMYL-2-METHYL-PROPYL)-1-(4-PIPERIDIN-1-YL-BUT-2-ENOYL)-PYRROLIDIN-3-YL]-METHANESULFONAMIDE
Authors:Skarzynski, T., Singh, O.M.
Deposit date:2001-01-08
Release date:2001-01-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:The discovery of a potent, intracellular, orally bioavailable, long duration inhibitor of human neutrophil elastase--GW311616A a development candidate
Bioorg.Med.Chem.Lett., 11, 2001
6DQ4
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LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR GSK-J1
Descriptor:Linked KDM5A Jmj Domain, 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid, MANGANESE (II) ION, ...
Authors:Horton, J.R., Cheng, X.
Deposit date:2018-06-10
Release date:2018-11-21
Method:X-RAY DIFFRACTION (1.392 Å)
Cite:Structure-based engineering of irreversible inhibitors against histone lysine demethylase KDM5A.
J. Med. Chem., 2018
6DQ5
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LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N43 I.E. 3-((6-(4-ACRYLOYL-1,4-DIAZEPAN-1-YL)-2-(PYRIDIN-2-YL)PYRIMIDIN-4-YL)AMINO)PROPANOIC ACID
Descriptor:Linked KDM5A Jmj Domain, N-[6-(4-acryloyl-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl]-beta-alanine, MANGANESE (II) ION
Authors:Horton, J.R., Cheng, X.
Deposit date:2018-06-10
Release date:2018-11-21
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Structure-based engineering of irreversible inhibitors against histone lysine demethylase KDM5A.
J. Med. Chem., 2018
6DQ6
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LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N44 I.E. 3-((2-(PYRIDIN-2-YL)-6-(4-(VINYLSULFONYL)-1,4-DIAZEPAN-1-YL)PYRIMIDIN-4-YL)AMINO)PROPANOIC ACID
Descriptor:Linked KDM5A Jmj Domain, N-{6-[4-(ethenylsulfonyl)-1,4-diazepan-1-yl]-2-(pyridin-2-yl)pyrimidin-4-yl}-beta-alanine, MANGANESE (II) ION, ...
Authors:Horton, J.R., Cheng, X.
Deposit date:2018-06-10
Release date:2018-11-21
Method:X-RAY DIFFRACTION (1.587 Å)
Cite:Structure-based engineering of irreversible inhibitors against histone lysine demethylase KDM5A.
J. Med. Chem., 2018
6DQ8
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LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N49 I.E. 2-((2-CHLOROPHENYL)(2-(1-METHYLPYRROLIDIN-2-YL)ETHOXY)METHYL)THIENO[3,2-B]PYRIDINE-7-CARBOXYLIC ACID
Descriptor:Linked KDM5A Jmj Domain, 2-[(R)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid, 2-[(S)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid, ...
Authors:Horton, J.R., Cheng, X.
Deposit date:2018-06-10
Release date:2018-11-21
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Structure-based engineering of irreversible inhibitors against histone lysine demethylase KDM5A.
J. Med. Chem., 2018
6DQ9
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LINKED KDM5A JMJ DOMAIN BOUND TO THE COVALENT INHIBITOR N69 I.E. [2-((3-ACRYLAMIDOPHENYL)(2-(PIPERIDIN-1-YL)ETHOXY)METHYL)THIENO[3,2-B]PYRIDINE-7-CARBOXYLIC ACID]
Descriptor:Linked KDM5A Jmj Domain, 2-{(R)-[3-(acryloylamino)phenyl][2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, MANGANESE (II) ION, ...
Authors:Horton, J.R., Cheng, X.
Deposit date:2018-06-10
Release date:2018-11-21
Method:X-RAY DIFFRACTION (1.748 Å)
Cite:Structure-based engineering of irreversible inhibitors against histone lysine demethylase KDM5A.
J. Med. Chem., 2018
6DQA
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LINKED KDM5A JMJ DOMAIN BOUND TO INHIBITOR N70 I.E.[2-((3-AMINOPHENYL)(2-(PIPERIDIN-1-YL)ETHOXY)METHYL)THIENO[3,2-B]PYRIDINE-7-CARBOXYLIC ACID]
Descriptor:Linked KDM5A Jmj Domain, 2-{(R)-(3-aminophenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, MANGANESE (II) ION, ...
Authors:Horton, J.R., Cheng, X.
Deposit date:2018-06-10
Release date:2018-11-21
Method:X-RAY DIFFRACTION (1.888 Å)
Cite:Structure-based engineering of irreversible inhibitors against histone lysine demethylase KDM5A.
J. Med. Chem., 2018
6DQB
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LINKED KDM5A JMJ DOMAIN FORMING COVALENT BOND TO INHIBITOR N71 I.E. 2-((3-(4-(DIMETHYLAMINO)BUT-2-ENAMIDO)PHENYL)(2-(PIPERIDIN-1-YL)ETHOXY)METHYL)THIENO[3,2-B]PYRIDINE-7-CARBOXYLIC ACID
Descriptor:Linked KDM5A Jmj Domain, 2-{(R)-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, 2-{(R)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, ...
Authors:Horton, J.R., Cheng, X.
Deposit date:2018-06-10
Release date:2018-11-21
Method:X-RAY DIFFRACTION (1.791 Å)
Cite:Structure-based engineering of irreversible inhibitors against histone lysine demethylase KDM5A.
J. Med. Chem., 2018
6E4A
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CRYSTAL STRUCTURE OF HUMAN BRD4(1) IN COMPLEX WITH CN750
Descriptor:Bromodomain-containing protein 4, 5-(4-{[(3-chlorophenyl)methyl]amino}-2-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}quinazolin-6-yl)-1-methylpyridin-2(1H)-one, GLYCEROL
Authors:Fontano, E., White, A., Lakshminarasimhan, D., Suto, R.K.
Deposit date:2018-07-17
Release date:2018-09-12
Last modified:2018-10-24
Method:X-RAY DIFFRACTION (1.26 Å)
Cite:Discovery and lead identification of quinazoline-based BRD4 inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018