6DTC
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![BU of 6dtc by Molmil](/molmil-images/mine/6dtc) | Dihydrofolate Reductase (DHFR) of Aspergillus flavus in complex with a small molecule inhibitor | Descriptor: | (3R)-3-methyl-4-[3-(1H-tetrazol-5-yl)phenoxy]-2,3-dihydrofuro[2,3-f]quinazoline-7,9-diamine, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Bensen, D.C, Fortier, J.M, Akers-Rodriguez, S, Tari, L.W. | Deposit date: | 2018-06-15 | Release date: | 2019-06-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Prospecting for broad-spectrum inhibitors of fungal dihydrofolate reductase using a structure guided approach. To be published
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6DRS
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![BU of 6drs by Molmil](/molmil-images/mine/6drs) | Dihydrofolate Reductase (DHFR) of Aspergillus flavus in complex with a small molecule inhibitor | Descriptor: | 3-{[(3R)-7,9-diamino-3-methyl-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]oxy}benzonitrile, Dihydrofolate reductase, putative, ... | Authors: | Bensen, D.C, Fortier, J.M, Akers-Rodriguez, S, Tari, L.W. | Deposit date: | 2018-06-12 | Release date: | 2019-06-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.997 Å) | Cite: | Prospecting for broad-spectrum inhibitors of fungal dihydrofolate reductase using a structure guided approach. To Be Published
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3VCY
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![BU of 3vcy by Molmil](/molmil-images/mine/3vcy) | Structure of MurA (UDP-N-acetylglucosamine enolpyruvyl transferase), from Vibrio fischeri in complex with substrate UDP-N-acetylglucosamine and the drug fosfomycin. | Descriptor: | GLYCEROL, PHOSPHATE ION, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, ... | Authors: | Bensen, D.C, Rodriguez, S, Nix, J, Cunningham, M.L, Tari, L.W. | Deposit date: | 2012-01-04 | Release date: | 2012-04-11 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.925 Å) | Cite: | Structure of MurA (UDP-N-acetylglucosamine enolpyruvyl transferase) from Vibrio fischeri in complex with substrate UDP-N-acetylglucosamine and the drug fosfomycin. Acta Crystallogr.,Sect.F, 68, 2012
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4K4O
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![BU of 4k4o by Molmil](/molmil-images/mine/4k4o) | The DNA Gyrase B ATP binding domain of Enterococcus faecalis in complex with a small molecule inhibitor | Descriptor: | 6-fluoro-4-[(3aR,6aR)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine, DNA gyrase subunit B, TERTIARY-BUTYL ALCOHOL | Authors: | Bensen, D.C, Akers-Rodriguez, S, Lam, T, Tari, L.W. | Deposit date: | 2013-04-12 | Release date: | 2014-01-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | A new class of type IIA topoisomerase inhibitors with broad-spectrum antibacterial
activity To be Published
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4KSG
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![BU of 4ksg by Molmil](/molmil-images/mine/4ksg) | Dna gyrase atp binding domain of enterococcus faecalis in complex with a small molecule inhibitor (4-[(1S,5R,6R)-6-AMINO-1-METHYL-3-AZABICYCLO[3.2.0]HEPT-3-YL]-6-FLUORO-N-METHYL-2-[(2-METHYLPYRIMIDIN-5-YL)OXY]-9H-PYRIMIDO[4,5-B]INDOL-8-AMINE) | Descriptor: | 4-[(1S,5R,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]hept-3-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine, DNA gyrase subunit B, TERTIARY-BUTYL ALCOHOL | Authors: | Bensen, D.C, Akers-Rodriguez, S, Tari, L.W. | Deposit date: | 2013-05-17 | Release date: | 2014-01-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | A new class of type iia topoisomerase inhibitors with
broad-spectrum antibacterial activity To be Published
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4KQV
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![BU of 4kqv by Molmil](/molmil-images/mine/4kqv) | Topoisomerase iv atp binding domain of francisella tularensis in complex with a small molecule inhibitor | Descriptor: | 6-fluoro-4-[(3aR,6aR)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine, IODIDE ION, Topoisomerase IV, ... | Authors: | Bensen, D.C, Akers-Rodriguez, S, Lam, T, Tari, L.W. | Deposit date: | 2013-05-15 | Release date: | 2014-01-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | A new class of type iia topoisomerase inhibitors with
broad-spectrum antibacterial activity To be Published
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4KFG
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![BU of 4kfg by Molmil](/molmil-images/mine/4kfg) | The DNA Gyrase B ATP binding domain of Escherichia coli in complex with a small molecule inhibitor. | Descriptor: | 6-fluoro-4-[(3aR,6aR)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine, DNA gyrase subunit B, SULFATE ION | Authors: | Bensen, D.C, Akers-Rodriguez, S, Lam, T, Tari, L.W. | Deposit date: | 2013-04-26 | Release date: | 2014-01-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A new class of type IIA topoisomerase inhibitors with broad-spectrum antibacterial activity To be Published
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4KTN
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![BU of 4ktn by Molmil](/molmil-images/mine/4ktn) | Dna gyrase atp binding domain of enterococcus faecalis in complex with a small molecule inhibitor ((3S)-1-[2-(PYRIDO[2,3-B]PYRAZIN-7-YLSULFANYL)-9H-PYRIMIDO[4,5-B]INDOL-4-YL]PYRROLIDIN-3-AMINE) | Descriptor: | (3S)-1-[2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidin-3-amine, DNA gyrase subunit B | Authors: | Bensen, D.C, Akers-rodriguez, S, Tari, L.W. | Deposit date: | 2013-05-20 | Release date: | 2014-01-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | A new class of type iia topoisomerase inhibitors with
broad-spectrum antibacterial activity To be Published
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4KSH
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![BU of 4ksh by Molmil](/molmil-images/mine/4ksh) | Dna gyrase atp binding domain of enterococcus faecalis in complex with a small molecule inhibitor (7-({4-[(3R)-3-AMINOPYRROLIDIN-1-YL]-5-CHLORO-6-ETHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-2-YL}SULFANYL)-1,5-NAPHTHYRIDIN-1(4H)-OL) | Descriptor: | 7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1,5-naphthyridin-1(4H)-ol, DNA gyrase subunit B, GLYCEROL | Authors: | Bensen, D.C, Akers-Rodriguez, S, Tari, L.W. | Deposit date: | 2013-05-17 | Release date: | 2014-01-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | A new class of type iia topoisomerase inhibitors with broad-spectrum antibacterial activity To be Published
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4HZ0
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![BU of 4hz0 by Molmil](/molmil-images/mine/4hz0) | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. | Descriptor: | 7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-d]pyrimidin-5-amine, DNA topoisomerase 4 subunit B, MAGNESIUM ION | Authors: | Bensen, D.C, Trzoss, M, Tari, L.W. | Deposit date: | 2012-11-14 | Release date: | 2013-02-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. Bioorg.Med.Chem.Lett., 23, 2013
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4HYP
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![BU of 4hyp by Molmil](/molmil-images/mine/4hyp) | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. | Descriptor: | DNA gyrase subunit B, MAGNESIUM ION, N-[7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-d]pyrimidin-5-yl]cyclopropanecarboxamide | Authors: | Bensen, D.C, Creighton, C.J, Tari, L.W. | Deposit date: | 2012-11-13 | Release date: | 2013-02-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. Bioorg.Med.Chem.Lett., 23, 2013
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4HZ5
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![BU of 4hz5 by Molmil](/molmil-images/mine/4hz5) | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity | Descriptor: | 6-ethyl-4-methoxy-2-(pyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde, DNA topoisomerase IV, B subunit | Authors: | Bensen, D.C, Creighton, C.J, Tari, L.W. | Deposit date: | 2012-11-14 | Release date: | 2013-02-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. Bioorg.Med.Chem.Lett., 23, 2013
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4HY1
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![BU of 4hy1 by Molmil](/molmil-images/mine/4hy1) | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. | Descriptor: | 6-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1H-isoindol-1-one, Topoisomerase IV, subunit B | Authors: | Bensen, D.C, Creighton, C.J, Kwan, B, Tari, L.W. | Deposit date: | 2012-11-12 | Release date: | 2013-02-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. Bioorg.Med.Chem.Lett., 23, 2013
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4GGL
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![BU of 4ggl by Molmil](/molmil-images/mine/4ggl) | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity | Descriptor: | 7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)pyrido[2,3-b]pyrazin-2(1H)-one, DNA gyrase subunit B, GLYCEROL | Authors: | Bensen, D.C, Creighton, C.J, Tari, L.W. | Deposit date: | 2012-08-06 | Release date: | 2013-02-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. Bioorg.Med.Chem.Lett., 23, 2013
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4HXZ
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![BU of 4hxz by Molmil](/molmil-images/mine/4hxz) | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. | Descriptor: | 6-ethyl-4-methoxy-2-(pyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde, Topoisomerase IV, subunit B | Authors: | Bensen, D.C, Creighton, C.J, Kwan, B, Tari, L.W. | Deposit date: | 2012-11-12 | Release date: | 2013-02-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. Bioorg.Med.Chem.Lett., 23, 2013
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4HXW
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![BU of 4hxw by Molmil](/molmil-images/mine/4hxw) | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. | Descriptor: | (3R)-1-[5-chloro-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine, DNA gyrase subunit B, TERTIARY-BUTYL ALCOHOL | Authors: | Bensen, D.C, Trzoss, M, Tari, L.W. | Deposit date: | 2012-11-12 | Release date: | 2013-02-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. Bioorg.Med.Chem.Lett., 23, 2013
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4HYM
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![BU of 4hym by Molmil](/molmil-images/mine/4hym) | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. | Descriptor: | 7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)pyrido[2,3-b]pyrazin-2(1H)-one, Topoisomerase IV, subunit B | Authors: | Bensen, D.C, Creighton, C.J, Kwan, B, Tari, L.W. | Deposit date: | 2012-11-13 | Release date: | 2013-02-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. Bioorg.Med.Chem.Lett., 23, 2013
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4GFN
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![BU of 4gfn by Molmil](/molmil-images/mine/4gfn) | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic | Descriptor: | (1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine, DNA gyrase subunit B, GLYCEROL | Authors: | Bensen, D.C, Trzoss, M, Tari, L.W. | Deposit date: | 2012-08-03 | Release date: | 2013-02-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. Bioorg.Med.Chem.Lett., 23, 2013
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4GEE
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![BU of 4gee by Molmil](/molmil-images/mine/4gee) | Pyrrolopyrimidine inhibitors of DNA gyrase B and topoisomerase IV, part I: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. | Descriptor: | (1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine, DNA gyrase subunit B, GLYCEROL | Authors: | Bensen, D.C, Chen, Z, Tari, L.W. | Deposit date: | 2012-08-01 | Release date: | 2013-02-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. Bioorg.Med.Chem.Lett., 23, 2013
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2NP8
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![BU of 2np8 by Molmil](/molmil-images/mine/2np8) | Structural Basis for the Inhibition of Aurora A Kinase by a Novel Class of High Affinity Disubstituted Pyrimidine Inhibitors | Descriptor: | N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE, SULFATE ION, Serine/threonine-protein kinase 6 | Authors: | Tari, L.W, Hoffman, I.D, Bensen, D.C, Hunter, M.J, Nix, J, Nelson, K.J, McRee, D.E, Swanson, R.V. | Deposit date: | 2006-10-26 | Release date: | 2006-12-26 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural basis for the inhibition of Aurora A kinase by a novel class of high affinity disubstituted pyrimidine inhibitors. Bioorg.Med.Chem.Lett., 17, 2007
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