3NU0
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![BU of 3nu0 by Molmil](/molmil-images/mine/3nu0) | Design, Synthesis, Biological Evaluation and X-ray Crystal Structure of Novel Classical 6,5,6-TricyclicBenzo[4,5]thieno[2,3-d]pyrimidines as Dual Thymidylate Synthase and Dihydrofolate Reductase Inhibitors | Descriptor: | (2S)-2-(5-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid, Dihydrofolate reducatase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Cody, V. | Deposit date: | 2010-07-06 | Release date: | 2011-05-25 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Design, synthesis, biological evaluation and X-ray crystal structure of novel classical 6,5,6-tricyclic benzo[4,5]thieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors. Bioorg.Med.Chem., 19, 2011
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3N0H
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![BU of 3n0h by Molmil](/molmil-images/mine/3n0h) | hDHFR double mutant Q35S/N64F Trimethoprim Binary Complex | Descriptor: | Dihydrofolate reductase, SULFATE ION, TRIMETHOPRIM | Authors: | Cody, V. | Deposit date: | 2010-05-14 | Release date: | 2011-09-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Crystallographic analysis reveals a novel second binding site for trimethoprim in active site double mutants of human dihydrofolate reductase. J.Struct.Biol., 176, 2011
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6PBO
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![BU of 6pbo by Molmil](/molmil-images/mine/6pbo) | Staphylococcus aureus Dihydrofolate reductase in complex with NADPH and UCP1232 | Descriptor: | (4-{6-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-2H-1,3-benzodioxol-4-yl}phenyl)acetic acid, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Reeve, S.M, Wright, D.L. | Deposit date: | 2019-06-14 | Release date: | 2019-10-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.649 Å) | Cite: | Toward Broad Spectrum Dihydrofolate Reductase Inhibitors Targeting Trimethoprim Resistant Enzymes Identified in Clinical Isolates of Methicillin ResistantStaphylococcus aureus. Acs Infect Dis., 5, 2019
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6PRB
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![BU of 6prb by Molmil](/molmil-images/mine/6prb) | S. aureus dihydrofolate reductase co-crystallized with cyclopropyl-dimethyoxydihydropthalazine inhibitor and NADP(H) | Descriptor: | (2E)-1-[(1R)-1-cyclopropyl-6,7-dimethoxyphthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one, (2E)-1-[(1S)-1-cyclopropyl-6,7-dimethoxy-3,4-dihydrophthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one, Dihydrofolate reductase, ... | Authors: | Bourne, C.R, Thomas, L.M. | Deposit date: | 2019-07-10 | Release date: | 2020-06-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Inhibitor design to target a unique feature in the folate pocket of Staphylococcus aureus dihydrofolate reductase. Eur.J.Med.Chem., 200, 2020
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6P9Z
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![BU of 6p9z by Molmil](/molmil-images/mine/6p9z) | |
6PR6
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![BU of 6pr6 by Molmil](/molmil-images/mine/6pr6) | S. aureus dihydrofolate reductase co-crystallized with para-tolyl-dihydropthalazine inhibitor and NADP(H) | Descriptor: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(4-methylphenyl)phthalazin-2(1H)-yl]prop-2-en-1-one, Dihydrofolate reductase, GLYCEROL, ... | Authors: | Bourne, C.R, Thomas, L.M. | Deposit date: | 2019-07-10 | Release date: | 2020-06-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Inhibitor design to target a unique feature in the folate pocket of Staphylococcus aureus dihydrofolate reductase. Eur.J.Med.Chem., 200, 2020
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6PR7
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![BU of 6pr7 by Molmil](/molmil-images/mine/6pr7) | S. aureus dihydrofolate reductase co-crystallized with benzyl-dihydropthalazine inhibitor and NADP(H) | Descriptor: | (2E)-1-[(1S)-1-benzylphthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one, Dihydrofolate reductase, GLYCEROL, ... | Authors: | Bourne, C.R, Thomas, L.M. | Deposit date: | 2019-07-10 | Release date: | 2020-06-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Inhibitor design to target a unique feature in the folate pocket of Staphylococcus aureus dihydrofolate reductase. Eur.J.Med.Chem., 200, 2020
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6PRD
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![BU of 6prd by Molmil](/molmil-images/mine/6prd) | S. aureus dihydrofolate reductase co-crystallized with para-methoxyphenyl-dimethyoxydihydropthalazine inhibitor and NADP(H) | Descriptor: | 3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydrophthalazin-2(1H)-yl]propan-1-one, Dihydrofolate reductase, GLYCEROL, ... | Authors: | Bourne, C.R, Thomas, L.M. | Deposit date: | 2019-07-10 | Release date: | 2020-06-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Inhibitor design to target a unique feature in the folate pocket of Staphylococcus aureus dihydrofolate reductase. Eur.J.Med.Chem., 200, 2020
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6PR9
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![BU of 6pr9 by Molmil](/molmil-images/mine/6pr9) | S. aureus dihydrofolate reductase co-crystallized with 1-ethylpropyl-dihydropthalazine inhibitor and NADP(H) | Descriptor: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(pentan-3-yl)-3,4-dihydrophthalazin-2(1H)-yl]prop-2-en-1-one, Dihydrofolate reductase, GLYCEROL, ... | Authors: | Bourne, C.R, Thomas, L.M. | Deposit date: | 2019-07-10 | Release date: | 2020-06-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Inhibitor design to target a unique feature in the folate pocket of Staphylococcus aureus dihydrofolate reductase. Eur.J.Med.Chem., 200, 2020
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6PR8
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![BU of 6pr8 by Molmil](/molmil-images/mine/6pr8) | S. aureus dihydrofoate reductase co-crystallized with 3,5-dimethylphenyl-dihydropthalazine inhibitor and NADP(H) | Descriptor: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(3,5-dimethylphenyl)phthalazin-2(1H)-yl]prop-2-en-1-one, Dihydrofolate reductase, GLYCEROL, ... | Authors: | Bourne, C.R, Thomas, L.M. | Deposit date: | 2019-07-10 | Release date: | 2020-06-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Inhibitor design to target a unique feature in the folate pocket of Staphylococcus aureus dihydrofolate reductase. Eur.J.Med.Chem., 200, 2020
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6PRA
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![BU of 6pra by Molmil](/molmil-images/mine/6pra) | |
3GI2
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![BU of 3gi2 by Molmil](/molmil-images/mine/3gi2) | Human dihydrofolate reductase Q35K mutant inhibitor complex | Descriptor: | Dihydrofolate reductase, N-({4-[(2-amino-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Cody, V. | Deposit date: | 2009-03-05 | Release date: | 2009-09-29 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Design, synthesis, and X-ray crystal structure of classical and nonclassical 2-amino-4-oxo-5-substituted-6-ethylthieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors and as potential antitumor agents. J.Med.Chem., 52, 2009
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3GYF
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![BU of 3gyf by Molmil](/molmil-images/mine/3gyf) | Human DHFR with Z-isomer in Orthorhombic lattice | Descriptor: | 5-[(1Z)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Cody, V. | Deposit date: | 2009-04-03 | Release date: | 2009-11-03 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The Z isomer of 2,4-diaminofuro[2,3-d]pyrimidine antifolate promotes unusual crystal packing in a human dihydrofolate reductase ternary complex. Acta Crystallogr.,Sect.F, 65, 2009
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3IA4
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![BU of 3ia4 by Molmil](/molmil-images/mine/3ia4) | |
3IA5
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![BU of 3ia5 by Molmil](/molmil-images/mine/3ia5) | Moritella profunda dihydrofolate reductase (DHFR) | Descriptor: | Dihydrofolate reductase, PHOSPHATE ION | Authors: | Hay, S, Evans, R.M, Levy, C, Wang, X, Loveridge, E.J, Leys, D, Allemann, R.K, Scrutton, N.S. | Deposit date: | 2009-07-13 | Release date: | 2009-07-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Are the Catalytic Properties of Enzymes from Piezophilic Organisms Pressure Adapted? Chembiochem, 10, 2009
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3I8A
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![BU of 3i8a by Molmil](/molmil-images/mine/3i8a) | Staphylococcus aureus H30N, F98Y Dihydrofolate Reductase complexed with NADPH and 2,4-diamino-5-(3-(2,5-dimethoxyphenyl)prop-1-ynyl)-6-ethylpyrimidine (UCP120B) | Descriptor: | 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Frey, K.M, Lombardo, M.N, Anderson, A.C. | Deposit date: | 2009-07-09 | Release date: | 2010-02-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Towards the understanding of resistance mechanisms in clinically isolated trimethoprim-resistant, methicillin-resistant Staphylococcus aureus dihydrofolate reductase. J.Struct.Biol., 170, 2010
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3IX9
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![BU of 3ix9 by Molmil](/molmil-images/mine/3ix9) | |
3K45
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![BU of 3k45 by Molmil](/molmil-images/mine/3k45) | Alternate Binding Modes Observed for the E- and Z-isomers of 2,4-Diaminofuro[2,3d]pyrimidines as Ternary Complexes with NADPH and Mouse Dihydrofolate Reductase | Descriptor: | 5-[(1Z)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Cody, V. | Deposit date: | 2009-10-05 | Release date: | 2009-10-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Design, synthesis, and X-ray crystal structures of 2,4-diaminofuro[2,3-d]pyrimidines as multireceptor tyrosine kinase and dihydrofolate reductase inhibitors. Bioorg.Med.Chem., 17, 2009
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3K47
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![BU of 3k47 by Molmil](/molmil-images/mine/3k47) | Alternate Binding Modes Observed for the E- and Z-Isomers of 2,4-Diaminofuro[2,3-d]pyrimidines as Ternary Complexes with NADPH and Mouse Dihydrofolate Reductase | Descriptor: | 5-[(1E)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Cody, V, Pace, J, Queener, S.F, Gangjee, A. | Deposit date: | 2009-10-05 | Release date: | 2009-10-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Design, synthesis, and X-ray crystal structures of 2,4-diaminofuro[2,3-d]pyrimidines as multireceptor tyrosine kinase and dihydrofolate reductase inhibitors. Bioorg.Med.Chem., 17, 2009
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3JWC
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![BU of 3jwc by Molmil](/molmil-images/mine/3jwc) | Crystal structure of Bacillus anthracis (Y102F) dihydrofolate reductase complexed with NADPH and 2,4-diamino-5-(3-(3,4,5-trimethoxyphenyl)prop-1-ynyl)-6-ethylpyrimidine (UCP120A) | Descriptor: | 6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Anderson, A.C, Beierlein, J.M, Karri, N.G. | Deposit date: | 2009-09-18 | Release date: | 2010-09-29 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | Targeted Mutations in Bacillus anthracis Dihydrofolate Reductase Condense Complex Structure-Activity Relationships J.Med.Chem., 2010
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3JWK
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![BU of 3jwk by Molmil](/molmil-images/mine/3jwk) | Crystal structure of Bacillus anthracis (Y102F) dihydrofolate reductase complexed with NADPH and (S)-2,4-diamino-5-(3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-ynyl)-6-methylpyrimidine (UCP114A) | Descriptor: | 5-[(3S)-3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Anderson, A.C, Beierlein, J.M, Karri, N.G. | Deposit date: | 2009-09-18 | Release date: | 2010-09-29 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Targeted Mutations in Bacillus anthracis Dihydrofolate Reductase Condense Complex Structure-Activity Relationships J.Med.Chem., 2010
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3JWF
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![BU of 3jwf by Molmil](/molmil-images/mine/3jwf) | Crystal structure of Bacillus anthracis (Y102F) dihydrofolate reductase complexed with NADPH and (R)-2,4-diamino-5-(3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-1-ynyl)-6-methylpyrimidine (UCP113A) | Descriptor: | (1R)-3-(2,4-diamino-6-methylpyrimidin-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-yn-1-ol, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Anderson, A.C, Beierlein, J.M, Karri, N.G. | Deposit date: | 2009-09-18 | Release date: | 2010-09-29 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | Targeted Mutations in Bacillus anthracis Dihydrofolate Reductase Condense Complex Structure-Activity Relationships J.Med.Chem., 2010
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3JVX
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![BU of 3jvx by Molmil](/molmil-images/mine/3jvx) | Crystal structure of Bacillus anthracis dihydrofolate reductase complexed with NADPH and 2,4-diamino-5-(3-(3,4,5-trimethoxyphenyl)prop-1-ynyl)-6-ethylpyrimidine (UCP120A) | Descriptor: | 6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Anderson, A.C, Beierlein, J.M, Karri, N.G. | Deposit date: | 2009-09-17 | Release date: | 2010-09-15 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Mutational Studies into Trimethoprim Resistance in Bacillus anthracis Dihydrofolate Reductase To be Published
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3JW5
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![BU of 3jw5 by Molmil](/molmil-images/mine/3jw5) | |
3K74
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![BU of 3k74 by Molmil](/molmil-images/mine/3k74) | Disruption of protein dynamics by an allosteric effector antibody | Descriptor: | Dihydrofolate reductase, Nanobody | Authors: | Oyen, D, Srinivasan, V, Steyaert, J, Barlow, J. | Deposit date: | 2009-10-12 | Release date: | 2010-10-20 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Constraining enzyme conformational change by an antibody leads to hyperbolic inhibition. J.Mol.Biol., 407, 2011
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