3IPY
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![BU of 3ipy by Molmil](/molmil-images/mine/3ipy) | X-Ray structure of Human Deoxycytidine Kinase in complex with an inhibitor | Descriptor: | 4-(1-benzothiophen-2-yl)-6-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidine, D-MALATE, Deoxycytidine kinase | Authors: | Tari, L.W, Swanson, R.V, Hunter, M, Hoffman, I, Stouch, T.R, Carson, K.G. | Deposit date: | 2009-08-18 | Release date: | 2010-08-18 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | Lead optimization and structure-based design of potent and bioavailable deoxycytidine kinase inhibitors. Bioorg.Med.Chem.Lett., 19, 2009
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3IPX
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![BU of 3ipx by Molmil](/molmil-images/mine/3ipx) | X-Ray structure of Human Deoxycytidine Kinase in complex with ADP and an inhibitor | Descriptor: | 2'-deoxy-5-fluorocytidine, ADENOSINE-5'-DIPHOSPHATE, Deoxycytidine kinase, ... | Authors: | Tari, L.W, Swanson, R.V, Hunter, M, Hoffman, I, Stouch, T.R, Carson, K.G. | Deposit date: | 2009-08-18 | Release date: | 2010-08-18 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Lead optimization and structure-based design of potent and bioavailable deoxycytidine kinase inhibitors. Bioorg.Med.Chem.Lett., 19, 2009
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1AQ2
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![BU of 1aq2 by Molmil](/molmil-images/mine/1aq2) | PHOSPHOENOLPYRUVATE CARBOXYKINASE | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, MANGANESE (II) ION, ... | Authors: | Tari, L.W, Matte, A, Goldie, H, Delbaere, L.T.J. | Deposit date: | 1997-08-05 | Release date: | 1998-10-14 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Mg(2+)-Mn2+ clusters in enzyme-catalyzed phosphoryl-transfer reactions. Nat.Struct.Biol., 4, 1997
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206D
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![BU of 206d by Molmil](/molmil-images/mine/206d) | |
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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3HFB
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3HF6
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![BU of 3hf6 by Molmil](/molmil-images/mine/3hf6) | Crystal structure of human tryptophan hydroxylase type 1 with bound LP-521834 and FE | Descriptor: | 4-(4-amino-6-{[(1R)-1-naphthalen-2-ylethyl]amino}-1,3,5-triazin-2-yl)-L-phenylalanine, FE (III) ION, Tryptophan 5-hydroxylase 1 | Authors: | Tari, L.W, Swanson, R.V, Hunter, M.J. | Deposit date: | 2009-05-11 | Release date: | 2009-11-24 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Mechanism of Inhibition of Novel Tryptophan Hydroxylase Inhibitors Revealed by Co-crystal Structures and Kinetic Analysis Curr Chem Genomics, 4, 2010
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3HF8
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![BU of 3hf8 by Molmil](/molmil-images/mine/3hf8) | Crystal structure of human tryoptophan hydroxylase type 1 with bound LP-533401 and Fe | Descriptor: | 4-{2-amino-6-[(1R)-2,2,2-trifluoro-1-(3'-fluorobiphenyl-4-yl)ethoxy]pyrimidin-4-yl}-L-phenylalanine, FE (III) ION, Tryptophan 5-hydroxylase 1 | Authors: | Tari, L.W, Swanson, R.V, Hunter, M.J. | Deposit date: | 2009-05-11 | Release date: | 2010-04-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Mechanism of Inhibition of Novel Tryptophan Hydroxylase Inhibitors Revealed by Co-crystal Structures and Kinetic Analysis. Curr Chem Genomics, 4, 2010
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1AYL
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![BU of 1ayl by Molmil](/molmil-images/mine/1ayl) | PHOSPHOENOLPYRUVATE CARBOXYKINASE | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, OXALATE ION, ... | Authors: | Tari, L.W, Pugazenthi, U, Goldie, H, Delbaere, L.T.J. | Deposit date: | 1995-12-07 | Release date: | 1997-01-11 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Snapshot of an enzyme reaction intermediate in the structure of the ATP-Mg2+-oxalate ternary complex of Escherichia coli PEP carboxykinase. Nat.Struct.Biol., 3, 1996
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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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1EFD
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![BU of 1efd by Molmil](/molmil-images/mine/1efd) | PERIPLASMIC FERRIC SIDEROPHORE BINDING PROTEIN FHUD COMPLEXED WITH GALLICHROME | Descriptor: | FERRICHROME-BINDING PERIPLASMIC PROTEIN, GALLICHROME | Authors: | Clarke, T.E, Ku, S.-Y, Dougan, D.R, Vogel, H.J, Tari, L.W. | Deposit date: | 2000-02-07 | Release date: | 2000-04-05 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The structure of the ferric siderophore binding protein FhuD complexed with gallichrome. Nat.Struct.Biol., 7, 2000
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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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1K7S
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![BU of 1k7s by Molmil](/molmil-images/mine/1k7s) | FhuD complexed with albomycin-delta 2 | Descriptor: | DELTA-2-ALBOMYCIN A1, Ferrichrome-binding periplasmic protein | Authors: | Clarke, T.E, Braun, V, Winkelmann, G, Tari, L.W, Vogel, H.J. | Deposit date: | 2001-10-21 | Release date: | 2002-04-17 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | X-ray crystallographic structures of the Escherichia coli periplasmic protein FhuD bound to hydroxamate-type siderophores and the antibiotic albomycin. J.Biol.Chem., 277, 2002
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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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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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1ESZ
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![BU of 1esz by Molmil](/molmil-images/mine/1esz) | STRUCTURE OF THE PERIPLASMIC FERRIC SIDEROPHORE BINDING PROTEIN FHUD COMPLEXED WITH COPROGEN | Descriptor: | COPROGEN, FERRICHROME-BINDING PERIPLASMIC PROTEIN | Authors: | Clarke, T.E, Braun, V, Winkelmann, G, Tari, L.W, Vogel, H.J. | Deposit date: | 2000-04-11 | Release date: | 2002-04-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | X-ray crystallographic structures of the Escherichia coli periplasmic protein FhuD bound to hydroxamate-type siderophores and the antibiotic albomycin. J.Biol.Chem., 277, 2002
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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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1K2V
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![BU of 1k2v by Molmil](/molmil-images/mine/1k2v) | E. COLI PERIPLASMIC PROTEIN FHUD COMPLEXED WITH DESFERAL | Descriptor: | DEFEROXAMINE MESYLATE FE(III) COMPLEX, Ferrichrome-binding periplasmic protein | Authors: | Clarke, T.E, Braun, V, Winkelmann, G, Tari, L.W, Vogel, H.J. | Deposit date: | 2001-09-29 | Release date: | 2002-04-17 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | X-ray crystallographic structures of the Escherichia coli periplasmic protein FhuD bound to hydroxamate-type siderophores and the antibiotic albomycin. J.Biol.Chem., 277, 2002
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1XVY
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![BU of 1xvy by Molmil](/molmil-images/mine/1xvy) | Crystal Structure of iron-free Serratia marcescens SfuA | Descriptor: | CITRIC ACID, sfuA | Authors: | Shouldice, S.R, McRee, D.E, Dougan, D.R, Tari, L.W, Schryvers, A.B. | Deposit date: | 2004-10-28 | Release date: | 2004-12-14 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Novel Anion-independent Iron Coordination by Members of a Third Class of Bacterial Periplasmic Ferric Ion-binding Proteins J.Biol.Chem., 280, 2005
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1XVX
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![BU of 1xvx by Molmil](/molmil-images/mine/1xvx) | Crystal Structure of iron-loaded Yersinia enterocolitica YfuA | Descriptor: | 1,2-ETHANEDIOL, CARBONATE ION, FE (III) ION, ... | Authors: | Shouldice, S.R, McRee, D.E, Dougan, D.R, Tari, L.W, Schryvers, A.B. | Deposit date: | 2004-10-28 | Release date: | 2004-12-14 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Novel Anion-independent Iron Coordination by Members of a Third Class of Bacterial Periplasmic Ferric Ion-binding Proteins J.Biol.Chem., 280, 2005
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2O68
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![BU of 2o68 by Molmil](/molmil-images/mine/2o68) | Crystal Structure of Haemophilus influenzae Q58L mutant FbpA | Descriptor: | FE (III) ION, Iron-utilization periplasmic protein, PHOSPHATE ION | Authors: | Shouldice, S.R, Tari, L.W. | Deposit date: | 2006-12-07 | Release date: | 2007-04-03 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The role of the synergistic phosphate anion in iron transport by the periplasmic iron-binding protein from Haemophilus influenzae. Biochem.J., 403, 2007
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2O6A
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![BU of 2o6a by Molmil](/molmil-images/mine/2o6a) | Crystal structure of the Haemophilus influenzae E57A mutant FbpA | Descriptor: | FE (III) ION, Iron-utilization periplasmic protein, PHOSPHATE ION | Authors: | Shouldice, S.R, Tari, L.W. | Deposit date: | 2006-12-07 | Release date: | 2007-04-03 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | High-affinity binding by the periplasmic iron-binding protein from Haemophilus influenzae is required for acquiring iron from transferrin Biochem.J., 404, 2007
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2O69
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1P31
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![BU of 1p31 by Molmil](/molmil-images/mine/1p31) | Crystal Structure of UDP-N-acetylmuramic acid:L-alanine Ligase (MurC) from Haemophilus influenzae | Descriptor: | MAGNESIUM ION, UDP-N-acetylmuramate--alanine ligase, URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL) BUTYRIC ACID | Authors: | Mol, C.D, Brooun, A, Dougan, D.R, Hilgers, M.T, Tari, L.W, Wijnands, R.A, Knuth, M.W, McRee, D.E, Swanson, R.V. | Deposit date: | 2003-04-16 | Release date: | 2003-07-15 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal Structures of Active Fully Assembled Substrate- and Product-Bound Complexes of UDP-N-Acetylmuramic Acid:L-Alanine Ligase (MurC) from Haemophilus influenzae. J.Bacteriol., 185, 2003
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