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4AA7
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BU of 4aa7 by Molmil
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:2023-12-20
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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BU of 4aaw by Molmil
S.pneumoniae GlmU in complex with an antibacterial inhibitor
Descriptor: 4-{[1-(2-{[({5-[(3-carboxypropanoyl)amino]-2,4-dimethoxyphenyl}sulfonyl)amino]methyl}phenyl)piperidin-4-yl]methoxy}-4-oxobutanoic acid, BIFUNCTIONAL PROTEIN GLMU, SULFATE ION
Authors:Otterbein, L, Breed, J, Ogg, D.J.
Deposit date:2011-12-05
Release date:2012-02-15
Last modified:2023-12-20
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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BU of 4ac3 by Molmil
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:2023-12-20
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
4UCU
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BU of 4ucu by Molmil
Fragment bound to H.influenza NAD dependent DNA ligase
Descriptor: 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 8-hydroxyquinoline-2-carboxylic acid, DNA LIGASE
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
4UCS
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BU of 4ucs by Molmil
Fragment bound to H.influenza NAD dependent DNA ligase
Descriptor: 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 5-amino-3-(furan-2-yl)-1H-1,2,4-triazole-1-carboxamide, DNA LIGASE
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
4UCO
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BU of 4uco by Molmil
Fragment bound to H.influenza NAD dependent DNA ligase
Descriptor: 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 7-amino-2-tert-butyl-4-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxamide, DNA LIGASE
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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BU of 4ucr by Molmil
Fragment bound to H.influenza NAD dependent DNA ligase
Descriptor: 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 8-hydroxy-2-methylquinoline-6-carboxamide, DNA LIGASE
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
4UCT
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BU of 4uct by Molmil
Fragment bound to H.influenza NAD dependent DNA ligase
Descriptor: 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, DNA LIGASE
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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BU of 4ucv by Molmil
Fragment bound to H.influenza NAD dependent DNA ligase
Descriptor: 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 8-methoxy-2,3-dimethylquinoxalin-5-ol, DNA LIGASE
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
2IEI
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BU of 2iei by Molmil
Crystal structure of rabbit muscle glycogen phosphorylase in complex with 3,4-dihydro-2-quinolone
Descriptor: (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, (S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE, Glycogen phosphorylase, ...
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
2IEG
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BU of 2ieg by Molmil
Crystal structure of rabbit muscle glycogen phosphorylase in complex with 3,4-dihydro-2-quinolone
Descriptor: (2S)-N-[(3S)-1-(2-AMINO-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-2-CHLORO-2H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE, (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, Glycogen phosphorylase, ...
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
3TWD
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BU of 3twd by Molmil
glmuC1 in complex with an antibacterial inhibitor
Descriptor: 4-({5-[(4-aminophenyl)(phenyl)sulfamoyl]-2,4-dimethoxyphenyl}amino)-4-oxobutanoic acid, Bifunctional protein glmU, SULFATE ION
Authors:Lahiri, S, Otterbein, L.
Deposit date:2011-09-21
Release date:2011-10-19
Last modified:2024-02-28
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
2H8H
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BU of 2h8h by Molmil
Src kinase in complex with a quinazoline inhibitor
Descriptor: N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOLIN-4-AMINE, Proto-oncogene tyrosine-protein kinase Src
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
2X8I
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BU of 2x8i by Molmil
Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration
Descriptor: 7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one, GLYCEROL, SERINE/THREONINE-PROTEIN KINASE CHK1, ...
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:2023-12-20
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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BU of 2yer by Molmil
Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors
Descriptor: 1,2-ETHANEDIOL, 5-(HYDROXYMETHYL)-8-(1H-PYRROL-2-YL)-2H-[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1-ONE, SERINE/THREONINE-PROTEIN KINASE CHK1, ...
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

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