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4AA7
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E.COLI GLMU IN COMPLEX WITH AN ANTIBACTERIAL INHIBITOR
Descriptor:BIFUNCTIONAL PROTEIN GLMU, N-(2,4-dimethoxy-5-{[(2R)-2-methyl-2,3-dihydro-1H-indol-1-yl]sulfonyl}phenyl)acetamide, SULFATE ION
Authors:Otterbein, L., Breed, J., Ogg, D.J.
Deposit date:2011-11-30
Release date:2012-08-15
Last modified:2019-01-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Inhibitors of Acetyltransferase Domain of N-Acetylglucosamine-1-Phosphate-Uridyltransferase/ Glucosamine-1-Phosphate-Acetyltransferase (Glmu). Part 1: Hit to Lead Evaluation of a Novel Arylsulfonamide Series.
Bioorg.Med.Chem.Lett., 22, 2012
4AAW
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S.PNEUMONIAE GLMU IN COMPLEX WITH AN ANTIBACTERIAL INHIBITOR
Descriptor:BIFUNCTIONAL PROTEIN GLMU, 4-{[1-(2-{[({5-[(3-carboxypropanoyl)amino]-2,4-dimethoxyphenyl}sulfonyl)amino]methyl}phenyl)piperidin-4-yl]methoxy}-4-oxobutanoic acid, SULFATE ION
Authors:Otterbein, L., Breed, J., Ogg, D.J.
Deposit date:2011-12-05
Release date:2012-02-15
Last modified:2017-12-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Inhibitors of Acetyltransferase Domain of N-Acetylglucosamine-1-Phosphate-Uridyltransferase/ Glucosamine-1-Phosphate-Acetyltransferase (Glmu). Part 1: Hit to Lead Evaluation of a Novel Arylsulfonamide Series.
Bioorg.Med.Chem.Lett., 22, 2012
4AC3
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S.PNEUMONIAE GLMU IN COMPLEX WITH AN ANTIBACTERIAL INHIBITOR
Descriptor:BIFUNCTIONAL PROTEIN GLMU, N-{2,4-DIMETHOXY-5-[(2-PIPERIDIN-1-YLBENZYL)sulfamoyl]phenyl}acetamide, SULFATE ION
Authors:Otterbein, L., Breed, J., Ogg, D.J.
Deposit date:2011-12-12
Release date:2012-02-15
Last modified:2017-12-27
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Inhibitors of Acetyltransferase Domain of N-Acetylglucosamine-1-Phosphate-Uridyltransferase/ Glucosamine-1-Phosphate-Acetyltransferase (Glmu). Part 1: Hit to Lead Evaluation of a Novel Arylsulfonamide Series.
Bioorg.Med.Chem.Lett., 22, 2012
4UCO
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FRAGMENT BOUND TO H.INFLUENZA NAD DEPENDENT DNA LIGASE
Descriptor:DNA LIGASE, 7-amino-2-tert-butyl-4-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxamide, 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
Authors:Hale, M., Brassington, C., Carcanague, D., Embrey, K., Eyermann, C.J., Giacobbe, R.A., Gingipali, L., Gowravaram, M., Harang, J., Howard, T., Ioannidis, G., Jahic, H., Kutschke, A., Laganas, V.A., Loch, J., Miller, M.D., Murphy-Benenato, K.E., Oguto, H., Otterbein, L., Patel, S.J., Shapiro, A.B., Boriack-Sjodin, P.A.
Deposit date:2014-12-04
Release date:2015-10-14
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Tetrahedron Lett., 56, 2015
4UCR
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FRAGMENT BOUND TO H.INFLUENZA NAD DEPENDENT DNA LIGASE
Descriptor:DNA LIGASE, 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 8-hydroxy-2-methylquinoline-6-carboxamide
Authors:Hale, M., Brassington, C., Carcanague, D., Embrey, K., Eyermann, C.J., Giacobbe, R.A., Gingipali, L., Gowravaram, M., Harang, J., Howard, T., Ioannidis, G., Jahic, H., Kutschke, A., Laganas, V.A., Loch, J., Miller, M.D., Murphy-Benenato, K.E., Oguto, H., Otterbein, L., Patel, S.J., Shapiro, A.B., Boriack-Sjodin, P.A.
Deposit date:2014-12-04
Release date:2015-10-14
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Tetrahedron Lett., 56, 2015
4UCS
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FRAGMENT BOUND TO H.INFLUENZA NAD DEPENDENT DNA LIGASE
Descriptor:DNA LIGASE, 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 5-amino-3-(furan-2-yl)-1H-1,2,4-triazole-1-carboxamide
Authors:Hale, M., Brassington, C., Carcanague, D., Embrey, K., Eyermann, C.J., Giacobbe, R.A., Gingipali, L., Gowravaram, M., Harang, J., Howard, T., Ioannidis, G., Jahic, H., Kutschke, A., Laganas, V.A., Loch, J., Miller, M.D., Murphy-Benenato, K.E., Oguto, H., Otterbein, L., Patel, S.J., Shapiro, A.B., Boriack-Sjodin, P.A.
Deposit date:2014-12-04
Release date:2015-10-14
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Tetrahedron Lett., 56, 2015
4UCT
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FRAGMENT BOUND TO H.INFLUENZA NAD DEPENDENT DNA LIGASE
Descriptor:DNA LIGASE, 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 2-amino-6-methyl-5-(propan-2-yloxy)-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium
Authors:Hale, M., Brassington, C., Carcanague, D., Embrey, K., Eyermann, C.J., Giacobbe, R.A., Gingipali, L., Gowravaram, M., Harang, J., Howard, T., Ioannidis, G., Jahic, H., Kutschke, A., Laganas, V.A., Loch, J., Miller, M.D., Murphy-Benenato, K.E., Oguto, H., Otterbein, L., Patel, S.J., Shapiro, A.B., Boriack-Sjodin, P.A.
Deposit date:2014-12-04
Release date:2015-10-14
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Tetrahedron Lett., 56, 2015
4UCU
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FRAGMENT BOUND TO H.INFLUENZA NAD DEPENDENT DNA LIGASE
Descriptor:DNA LIGASE, 8-hydroxyquinoline-2-carboxylic acid, 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
Authors:Hale, M., Brassington, C., Carcanague, D., Embrey, K., Eyermann, C.J., Giacobbe, R.A., Gingipali, L., Gowravaram, M., Harang, J., Howard, T., Ioannidis, G., Jahic, H., Kutschke, A., Laganas, V.A., Loch, J., Miller, M.D., Murphy-Benenato, K.E., Oguto, H., Otterbein, L., Patel, S.J., Shapiro, A.B., Boriack-Sjodin, P.A.
Deposit date:2014-12-04
Release date:2015-10-14
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Tetrahedron Lett., 56, 2015
4UCV
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FRAGMENT BOUND TO H.INFLUENZA NAD DEPENDENT DNA LIGASE
Descriptor:DNA LIGASE, 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 8-methoxy-2,3-dimethylquinoxalin-5-ol
Authors:Hale, M., Brassington, C., Carcanague, D., Embrey, K., Eyermann, C.J., Giacobbe, R.A., Gingipali, L., Gowravaram, M., Harang, J., Howard, T., Ioannidis, G., Jahic, H., Kutschke, A., Laganas, V.A., Loch, J., Miller, M.D., Murphy-Benenato, K.E., Oguto, H., Otterbein, L., Patel, S.J., Shapiro, A.B., Boriack-Sjodin, P.A.
Deposit date:2014-12-04
Release date:2015-10-14
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors
Tetrahedron Lett., 56, 2015
2IEG
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CRYSTAL STRUCTURE OF RABBIT MUSCLE GLYCOGEN PHOSPHORYLASE IN COMPLEX WITH 3,4-DIHYDRO-2-QUINOLONE
Descriptor:Glycogen phosphorylase, muscle form, (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, ...
Authors:Birch, A.M., Kenny, P.W., Oikonomakos, N.G., Otterbein, L., Schofield, P., Whittamore, P.R.O., Whalley, D.P., Rowsell, S., Pauptit, R., Pannifer, A., Breed, J., Minshull, C.
Deposit date:2006-09-19
Release date:2006-12-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Development of potent, orally active 1-substituted-3,4-dihydro-2-quinolone glycogen phosphorylase inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
2IEI
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CRYSTAL STRUCTURE OF RABBIT MUSCLE GLYCOGEN PHOSPHORYLASE IN COMPLEX WITH 3,4-DIHYDRO-2-QUINOLONE
Descriptor:Glycogen phosphorylase, muscle form, (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, ...
Authors:Birch, A.M., Kenny, P.W., Oikonomakos, N.G., Otterbein, L., Schofield, P., Whittamore, P.R.O., Whalley, D.P., Rowsell, S., Pauptit, R., Pannifer, A., Breed, J., Minshull, C.
Deposit date:2006-09-19
Release date:2006-12-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Development of potent, orally active 1-substituted-3,4-dihydro-2-quinolone glycogen phosphorylase inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
2H8H
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SRC KINASE IN COMPLEX WITH A QUINAZOLINE INHIBITOR
Descriptor:Proto-oncogene tyrosine-protein kinase Src, N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOLIN-4-AMINE
Authors:Otterbein, L.R., Norman, R., Pauptit, R.A., Rowsell, S., Breed, J.
Deposit date:2006-06-07
Release date:2006-11-21
Last modified:2015-07-01
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:N-(5-chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5- (tetrahydro-2H-pyran-4-yloxy)quinazolin-4-amine, a novel, highly selective, orally available, dual-specific c-Src/Abl kinase inhibitor.
J.Med.Chem., 49, 2006
3TWD
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GLMUC1 IN COMPLEX WITH AN ANTIBACTERIAL INHIBITOR
Descriptor:Bifunctional protein glmU, SULFATE ION, 4-({5-[(4-aminophenyl)(phenyl)sulfamoyl]-2,4-dimethoxyphenyl}amino)-4-oxobutanoic acid
Authors:Lahiri, S., Otterbein, L.
Deposit date:2011-09-21
Release date:2011-10-19
Last modified:2011-12-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:In Vitro Validation of Acetyltransferase Activity of GlmU as an Antibacterial Target in Haemophilus influenzae.
J.Biol.Chem., 286, 2011
2X8I
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DISCOVERY OF A NOVEL CLASS OF TRIAZOLONES AS CHECKPOINT KINASE INHIBITORS - HIT TO LEAD EXPLORATION
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one, SULFATE ION, ...
Authors:Read, J.A., Breed, J., Haye, H., McCall, E., Otterbein, L., Vallentine, A., White, A.
Deposit date:2010-03-09
Release date:2010-08-11
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Discovery of a Novel Class of Triazolones as Checkpoint Kinase Inhibitors-Hit to Lead Exploration.
Bioorg.Med.Chem., 20, 2010
2YER
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SYNTHESIS AND EVALUATION OF TRIAZOLONES AS CHECKPOINT KINASE 1 INHIBITORS
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 5-(HYDROXYMETHYL)-8-(1H-PYRROL-2-YL)-2H-[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1-ONE, SULFATE ION, ...
Authors:Read, J.A., Breed, J., Haye, H., McCall, E., Vallentine, A., White, A., Otterbein, L.
Deposit date:2011-03-30
Release date:2012-03-14
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Synthesis and Evaluation of Triazolones as Checkpoint Kinase 1 Inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012