Author results

1S17
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IDENTIFICATION OF NOVEL POTENT BICYCLIC PEPTIDE DEFORMYLASE INHIBITORS
Descriptor:Peptide deformylase, NICKEL (II) ION, 2-(3,4-DIHYDRO-3-OXO-2H-BENZO[B][1,4]THIAZIN-2-YL)-N-HYDROXYACETAMIDE, ...
Authors:Molteni, V., He, X., Nabakka, J., Yang, K., Kreusch, A., Gordon, P., Bursulaya, B., Ryder, N.S., Goldberg, R., He, Y.
Deposit date:2004-01-05
Release date:2004-03-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Identification of novel potent bicyclic peptide deformylase inhibitors
Bioorg.Med.Chem.Lett., 14, 2004
2J14
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3,4,5-TRISUBSTITUTED ISOXAZOLES AS NOVEL PPARDELTA AGONISTS: PART2
Descriptor:PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR DELTA, (3-{4-[2-(2,4-DICHLORO-PHENOXY)-ETHYLCARBAMOYL]-5-PHENYL-ISOXAZOL-3-YL}-PHENYL)-ACETIC ACID
Authors:Epple, R., Azimioara, M., Russo, R., Xie, Y., Wang, X., Cow, C., Wityak, J., Karanewsky, D., Bursulaya, B., Kreusch, A., Tuntland, T., Gerken, A., Iskandar, M., Saez, E., Seidel, H.M., Tian, S.S.
Deposit date:2006-08-08
Release date:2006-09-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:3,4,5-Trisubstituted Isoxazoles as Novel Ppardelta Agonists. Part 2
Bioorg.Med.Chem.Lett., 16, 2006
3R5L
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STRUCTURE OF DDN, THE DEAZAFLAVIN-DEPENDENT NITROREDUCTASE FROM MYCOBACTERIUM TUBERCULOSIS INVOLVED IN BIOREDUCTIVE ACTIVATION OF PA-824
Descriptor:Deazaflavin-dependent nitroreductase, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID
Authors:Cellitti, S.E., Shaffer, J., Jones, D.H., Mukherjee, T., Gurumurthy, M., Bursulaya, B., Boshoff, H.I.M., Choi, I., Nayyar, A., Lee, Y.S., Cherian, J., Niyomrattanakit, P., Dick, T., Manjunatha, U.H., Barry, C.E., Spraggon, G., Geierstanger, B.H.
Deposit date:2011-03-18
Release date:2012-01-18
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structure of Ddn, the deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824.
Structure, 20, 2012
3R5P
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STRUCTURE OF DDN, THE DEAZAFLAVIN-DEPENDENT NITROREDUCTASE FROM MYCOBACTERIUM TUBERCULOSIS INVOLVED IN BIOREDUCTIVE ACTIVATION OF PA-824
Descriptor:Deazaflavin-dependent nitroreductase, SULFATE ION
Authors:Cellitti, S.E., Shaffer, J., Jones, D.H., Mukherjee, T., Gurumurthy, M., Bursulaya, B., Boshoff, H.I.M., Choi, I., Nayya, A., Lee, Y.S., Cherian, J., Niyomrattanakit, P., Dick, T., Manjunatha, U.H., Barry, C.E., Spraggon, G., Geierstanger, B.H.
Deposit date:2011-03-19
Release date:2012-01-18
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structure of Ddn, the deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824.
Structure, 20, 2012
3R5R
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STRUCTURE OF DDN, THE DEAZAFLAVIN-DEPENDENT NITROREDUCTASE FROM MYCOBACTERIUM TUBERCULOSIS INVOLVED IN BIOREDUCTIVE ACTIVATION OF PA-824, WITH CO-FACTOR F420
Descriptor:Deazaflavin-dependent nitroreductase, COENZYME F420
Authors:Cellitti, S.E., Shaffer, J., Jones, D.H., Mukherjee, T., Gurumurthy, M., Bursulaya, B., Boshoff, H.I.M., Choi, I., Nayya, A., Lee, Y.S., Cherian, J., Niyomrattanakit, P., Dick, T., Manjunatha, U.H., Barry, C.E., Spraggon, G., Geierstanger, B.H.
Deposit date:2011-03-19
Release date:2012-01-18
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.101 Å)
Cite:Structure of Ddn, the deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824.
Structure, 20, 2012
3R5W
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STRUCTURE OF DDN, THE DEAZAFLAVIN-DEPENDENT NITROREDUCTASE FROM MYCOBACTERIUM TUBERCULOSIS INVOLVED IN BIOREDUCTIVE ACTIVATION OF PA-824, WITH CO-FACTOR F420
Descriptor:Deazaflavin-dependent nitroreductase, COENZYME F420
Authors:Cellitti, S.E., Shaffer, J., Jones, D.H., Mukherjee, T., Gurumurthy, M., Bursulaya, B., Boshoff, H.I.M., Choi, I., Nayya, A., Lee, Y.S., Cherian, J., Niyomrattanakit, P., Dick, T., Manjunatha, U.H., Barry, C.E., Spraggon, G., Geierstanger, B.H.
Deposit date:2011-03-20
Release date:2012-01-18
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.786 Å)
Cite:Structure of Ddn, the deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824.
Structure, 20, 2012
3R5Y
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STRUCTURE OF A DEAZAFLAVIN-DEPENDENT NITROREDUCTASE FROM NOCARDIA FARCINICA, WITH CO-FACTOR F420
Descriptor:Putative uncharacterized protein, COENZYME F420
Authors:Cellitti, S.E., Shaffer, J., Jones, D.H., Mukherjee, T., Gurumurthy, M., Bursulaya, B., Boshoff, H.I.M., Choi, I., Nayya, A., Lee, Y.S., Cherian, J., Niyomrattanakit, P., Dick, T., Manjunatha, U.H., Barry, C.E., Spraggon, G., Geierstanger, B.H.
Deposit date:2011-03-20
Release date:2012-01-18
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.801 Å)
Cite:Structure of Ddn, the deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824.
Structure, 20, 2012
3R5Z
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STRUCTURE OF A DEAZAFLAVIN-DEPENDENT REDUCTASE FROM NOCARDIA FARCINICA, WITH CO-FACTOR F420
Descriptor:Putative uncharacterized protein, COENZYME F420, SULFATE ION
Authors:Cellitti, S.E., Shaffer, J., Jones, D.H., Mukherjee, T., Gurumurthy, M., Bursulaya, B., Boshoff, H.I.M., Choi, I., Nayya, A., Lee, Y.S., Cherian, J., Niyomrattanakit, P., Dick, T., Manjunatha, U.H., Barry, C.E., Spraggon, G., Geierstanger, B.H.
Deposit date:2011-03-20
Release date:2012-01-18
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.503 Å)
Cite:Structure of Ddn, the deazaflavin-dependent nitroreductase from Mycobacterium tuberculosis involved in bioreductive activation of PA-824.
Structure, 20, 2012
4Z55
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ANAPLASTIC LYMPHOMA KINASE CATALYTIC DOMAIN COMPLEXED WITH PYRAZOLOPYRIMIDINE DERIVATIVE OF LDK378
Descriptor:ALK tyrosine kinase receptor, GLYCEROL, N~6~-[5-methyl-4-(1-methylpiperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N~4~-[2-(propan-2-ylsulfonyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
Authors:Lee, C.C., Spraggon, G.
Deposit date:2015-04-02
Release date:2016-02-03
Last modified:2016-02-10
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Design and synthesis of novel selective anaplastic lymphoma kinase inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
5W5J
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IDENTIFICATION OF POTENT AND SELECTIVE RIPK2 INHIBITORS FOR THE TREATMENT OF INFLAMMATORY DISEASES
Descriptor:Receptor-interacting serine/threonine-protein kinase 2, N-(2-chlorophenyl)pyrazolo[1,5-a]pyridine-3-carboxamide, SULFATE ION
Authors:Kreusch, A., Spraggon, G.
Deposit date:2017-06-15
Release date:2017-10-25
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Identification of Potent and Selective RIPK2 Inhibitors for the Treatment of Inflammatory Diseases.
ACS Med Chem Lett, 8, 2017
5W5O
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IDENTIFICATION OF POTENT AND SELECTIVE RIPK2 INHIBITORS FOR THE TREATMENT OF INFLAMMATORY DISEASES.
Descriptor:Receptor-interacting serine/threonine-protein kinase 2, 4-{6-(tert-butylsulfonyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl}-6-chloropyridin-2-amine
Authors:Kreusch, A., Spraggon, G.
Deposit date:2017-06-15
Release date:2017-10-25
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.89 Å)
Cite:Identification of Potent and Selective RIPK2 Inhibitors for the Treatment of Inflammatory Diseases.
ACS Med Chem Lett, 8, 2017
3K5V
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STRUCTURE OF ABL KINASE IN COMPLEX WITH IMATINIB AND GNF-2
Descriptor:Tyrosine-protein kinase ABL1, 3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)benzamide, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, ...
Authors:Cowan-Jacob, S.W., Fendrich, G., Rummel, G., Strauss, A.
Deposit date:2009-10-08
Release date:2010-01-19
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Targeting Bcr-Abl by combining allosteric with ATP-binding-site inhibitors.
Nature, 463, 2010
5FED
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EGFR KINASE DOMAIN IN COMPLEX WITH A COVALENT AMINOBENZIMIDAZOLE INHIBITOR.
Descriptor:Epidermal growth factor receptor, ~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
Authors:DiDonato, M., Spraggon, G.
Deposit date:2015-12-16
Release date:2016-07-27
Last modified:2016-08-10
Method:X-RAY DIFFRACTION (2.651 Å)
Cite:Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers.
J.Med.Chem., 59, 2016
5FEE
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EGFR KINASE DOMAIN T790M MUTANT IN COMPLEX WITH A COVALENT AMINOBENZIMIDAZOLE INHIBITOR.
Descriptor:Epidermal growth factor receptor, ~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
Authors:DiDonato, M., Spraggon, G.
Deposit date:2015-12-16
Release date:2016-07-27
Last modified:2016-08-10
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers.
J.Med.Chem., 59, 2016
5FEQ
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EGFR KINASE DOMAIN IN COMPLEX WITH A COVALENT AMINOBENZIMIDAZOLE
Descriptor:Epidermal growth factor receptor, ~{N}-[1-[(3~{R})-1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methyl-benzimidazol-2-yl]-2-methyl-pyridine-4-carboxamide
Authors:DiDonato, M., Spraggon, G.
Deposit date:2015-12-17
Release date:2016-07-27
Last modified:2016-08-10
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers.
J.Med.Chem., 59, 2016
3E0N
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THE X-RAY STRUCTURE OF HUMAN PROSTASIN IN COMPLEX WITH DFFR-CHLOROMETHYL KETONE INHIBITOR
Descriptor:Prostasin, SULFATE ION, D-PHENYLALANINE, ...
Authors:Spraggon, G., Hornsby, M., Shipway, A., Harris, J.L., Lesley, S.A.
Deposit date:2008-07-31
Release date:2009-06-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Active site conformational changes of prostasin provide a new mechanism of protease regulation by divalent cations.
Protein Sci., 18, 2009
3E0P
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THE X-RAY STRUCTURE OF HUMAN PROSTASIN IN COMPLEX WITH A COVALENT BENZOXAZOLE INHIBITOR
Descriptor:Prostasin, benzyl [(1R)-1-({(2S,4R)-2-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-4-[(4-methylbenzyl)oxy]pyrrolidin-1-yl}carbonyl)-3-phenylpropyl]carbamate, GLYCEROL
Authors:Spraggon, G., Hornsby, M., Shipway, A., Harris, J.L., Lesley, S.A.
Deposit date:2008-07-31
Release date:2008-09-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery of inhibitors of the channel-activating protease prostasin (CAP1/PRSS8) utilizing structure-based design.
Bioorg.Med.Chem.Lett., 18, 2008
3E16
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X-RAY STRUCTURE OF HUMAN PROSTASIN IN COMPLEX WITH BENZOXAZOLE WARHEAD PEPTIDOMIMIC, LYSINE IN P3
Descriptor:Prostasin, GLYCEROL, benzyl [(1S)-5-amino-1-{[(1S)-1-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-3-phenylpropyl]carbamoyl}pentyl]carbamate, ...
Authors:Spraggon, G., Hornsby, M., Shipway, A., Harris, J.L., Lesley, S.A.
Deposit date:2008-08-01
Release date:2008-09-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of inhibitors of the channel-activating protease prostasin (CAP1/PRSS8) utilizing structure-based design.
Bioorg.Med.Chem.Lett., 18, 2008
3E1X
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THE CRYSTAL STRUCTURE OF APO PROSTASIN AT 1.7 ANGSTROMS RESOLUTION
Descriptor:Prostasin, GLYCEROL
Authors:Spraggon, G., Hornsby, M., Shipway, A., Harris, J.L., Lesley, S.A.
Deposit date:2008-08-04
Release date:2009-05-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Active site conformational changes of prostasin provide a new mechanism of protease regulation by divalent cations.
Protein Sci., 18, 2009
3FVF
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THE CRYSTAL STRUCTURE OF PROSTASIN COMPLEXED WITH CAMOSTAT AT 1.6 ANGSTROMS RESOLUTION
Descriptor:Prostasin, GLYCEROL, 1-[4-(hydroxymethyl)phenyl]guanidine, ...
Authors:Spraggon, G., Hornsby, M., Shipway, A., Harris, J.L., Lesley, S.A.
Deposit date:2009-01-15
Release date:2009-05-05
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Active site conformational changes of prostasin provide a new mechanism of protease regulation by divalent cations.
Protein Sci., 18, 2009
3GYL
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STRUCTURE OF PROSTASIN AT 1.3 ANGSTROMS RESOLUTION IN COMPLEX WITH A CALCIUM ION.
Descriptor:Prostasin, CALCIUM ION, GLYCEROL
Authors:Spraggon, G., Hornsby, M., Shipway, A., Harris, J.L., Lesley, S.A.
Deposit date:2009-04-03
Release date:2009-04-21
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Active site conformational changes of prostasin provide a new mechanism of protease regulation by divalent cations.
Protein Sci., 18, 2009
3GYM
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STRUCTURE OF PROSTASIN IN COMPLEX WITH APROTININ
Descriptor:Prostasin, Pancreatic trypsin inhibitor
Authors:Spraggon, G., Hornsby, M., Shipway, A., Harris, J.L., Lesley, S.A.
Deposit date:2009-04-03
Release date:2009-05-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Active site conformational changes of prostasin provide a new mechanism of protease regulation by divalent cations.
Protein Sci., 18, 2009
4AE0
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CRYSTAL STRUCTURE OF DIPHTHERIA TOXIN MUTANT CRM197
Descriptor:DIPHTHERIA TOXIN
Authors:Malito, E., Spraggon, G.
Deposit date:2012-01-04
Release date:2012-03-28
Last modified:2012-04-18
Method:X-RAY DIFFRACTION (1.996 Å)
Cite:Structural Basis for Lack of Toxicity of the Diphtheria Toxin Mutant Crm197.
Proc.Natl.Acad.Sci.USA, 109, 2012
4AE1
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CRYSTAL STRUCTURE OF DIPHTHERIA TOXIN MUTANT CRM197 IN COMPLEX WITH NICOTINAMIDE
Descriptor:DIPHTHERIA TOXIN, NICOTINAMIDE
Authors:Malito, E., Spraggon, G.
Deposit date:2012-01-04
Release date:2012-03-28
Last modified:2012-04-18
Method:X-RAY DIFFRACTION (2.078 Å)
Cite:Structural Basis for Lack of Toxicity of the Diphtheria Toxin Mutant Crm197.
Proc.Natl.Acad.Sci.USA, 109, 2012
5D41
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EGFR KINASE DOMAIN IN COMPLEX WITH MUTANT SELECTIVE ALLOSTERIC INHIBITOR
Descriptor:Epidermal growth factor receptor, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
Authors:Yun, C.-H., Park, E., Eck, M.J.
Deposit date:2015-08-07
Release date:2016-06-08
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Overcoming EGFR(T790M) and EGFR(C797S) resistance with mutant-selective allosteric inhibitors.
Nature, 534, 2016
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