6OJO
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3M08
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![BU of 3m08 by Molmil](/molmil-images/mine/3m08) | Wild Type Dihydrofolate Reductase from Staphylococcus aureus with inhibitor RAB1 | Descriptor: | 5-(3,4-dimethoxy-5-{(1E)-3-oxo-3-[(1S)-1-propylphthalazin-2(1H)-yl]prop-1-en-1-yl}benzyl)pyrimidine-2,4-diamine, Dihydrofolate reductase, GLYCEROL, ... | Authors: | Bourne, C.R, Barrow, W.W. | Deposit date: | 2010-03-02 | Release date: | 2010-07-14 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.014 Å) | Cite: | Inhibition of Antibiotic-Resistant Staphylococcus aureus by the Broad-Spectrum Dihydrofolate Reductase Inhibitor RAB1. Antimicrob.Agents Chemother., 54, 2010
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3M09
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![BU of 3m09 by Molmil](/molmil-images/mine/3m09) | F98Y TMP-resistant Dihydrofolate Reductase from Staphylococcus aureus with inhibitor RAB1 | Descriptor: | 5-(3,4-dimethoxy-5-{(1E)-3-oxo-3-[(1S)-1-propylphthalazin-2(1H)-yl]prop-1-en-1-yl}benzyl)pyrimidine-2,4-diamine, Dihydrofolate reductase, GLYCEROL, ... | Authors: | Bourne, C.R, Barrow, W.W. | Deposit date: | 2010-03-02 | Release date: | 2010-07-14 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.009 Å) | Cite: | Inhibition of Antibiotic-Resistant Staphylococcus aureus by the Broad-Spectrum Dihydrofolate Reductase Inhibitor RAB1. Antimicrob.Agents Chemother., 54, 2010
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3FL9
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3FL8
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![BU of 3fl8 by Molmil](/molmil-images/mine/3fl8) | Crystal structure of B. anthracis dihydrofolate reductase (DHFR) with RAB1, a TMP-dihydrophthalazine derivative | Descriptor: | 5-(3,4-dimethoxy-5-{(1E)-3-oxo-3-[(1S)-1-propylphthalazin-2(1H)-yl]prop-1-en-1-yl}benzyl)pyrimidine-2,4-diamine, CALCIUM ION, Dihydrofolate reductase | Authors: | Bourne, C.R, Barrow, W.W. | Deposit date: | 2008-12-18 | Release date: | 2009-04-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.2881 Å) | Cite: | Crystal structure of Bacillus anthracis dihydrofolate reductase with the dihydrophthalazine-based trimethoprim derivative RAB1 provides a structural explanation of potency and selectivity. Antimicrob.Agents Chemother., 53, 2009
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4M7U
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![BU of 4m7u by Molmil](/molmil-images/mine/4m7u) | Dihydrofolate reductase from Enterococcus faecalis complexed with NADP(H) | Descriptor: | Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Bourne, C.R. | Deposit date: | 2013-08-12 | Release date: | 2014-03-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1014 Å) | Cite: | The Structure and Competitive Substrate Inhibition of Dihydrofolate Reductase from Enterococcus faecalis Reveal Restrictions to Cofactor Docking. Biochemistry, 53, 2014
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4M7V
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![BU of 4m7v by Molmil](/molmil-images/mine/4m7v) | Dihydrofolate reductase from Enterococcus faecalis complexed with NADP(H)and RAB-propyl | Descriptor: | 5-(3,4-dimethoxy-5-{(1E)-3-oxo-3-[(1S)-1-propylphthalazin-2(1H)-yl]prop-1-en-1-yl}benzyl)pyrimidine-2,4-diamine, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Bourne, C.R. | Deposit date: | 2013-08-12 | Release date: | 2014-03-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The Structure and Competitive Substrate Inhibition of Dihydrofolate Reductase from Enterococcus faecalis Reveal Restrictions to Cofactor Docking. Biochemistry, 53, 2014
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4ELG
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![BU of 4elg by Molmil](/molmil-images/mine/4elg) | Structure-activity relationship guides enantiomeric preference among potent inhibitors of B. anthracis dihydrofolate reductase | Descriptor: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2 -en-1-one, (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2-en-1-one, CALCIUM ION, ... | Authors: | Bourne, C.R, Barrow, W.W. | Deposit date: | 2012-04-10 | Release date: | 2013-02-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.101 Å) | Cite: | Structure-activity relationship for enantiomers of potent inhibitors of B. anthracis dihydrofolate reductase. Biochim.Biophys.Acta, 1834, 2013
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4ELE
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![BU of 4ele by Molmil](/molmil-images/mine/4ele) | Structure-activity relationship guides enantiomeric preference among potent inhibitors of B. anthracis dihydrofolate reductase | Descriptor: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(propan-2-yl)phthalazin-2(1H)-yl]prop-2-en -1-one, CALCIUM ION, CHLORIDE ION, ... | Authors: | Bourne, C.R, Barrow, W.W. | Deposit date: | 2012-04-10 | Release date: | 2013-02-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structure-activity relationship for enantiomers of potent inhibitors of B. anthracis dihydrofolate reductase. Biochim.Biophys.Acta, 1834, 2013
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4ELH
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![BU of 4elh by Molmil](/molmil-images/mine/4elh) | Structure-activity relationship guides enantiomeric preference among potent inhibitors of B. anthracis dihydrofolate reductase | Descriptor: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-y l]prop-2-en-1-one, (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-y l]prop-2-en-1-one, CALCIUM ION, ... | Authors: | Bourne, C.R, Barrow, W.W. | Deposit date: | 2012-04-10 | Release date: | 2013-02-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.103 Å) | Cite: | Structure-activity relationship for enantiomers of potent inhibitors of B. anthracis dihydrofolate reductase. Biochim.Biophys.Acta, 1834, 2013
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4ELB
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![BU of 4elb by Molmil](/molmil-images/mine/4elb) | Structure-activity relationship guides enantiomeric preference among potent inhibitors of B. anthracis dihydrofolate reductase | Descriptor: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-phenylphthalazin-2(1H)-yl]prop-2-en-1-one, (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-phenylphthalazin-2(1H)-yl]prop-2-en-1-one, CALCIUM ION, ... | Authors: | Bourne, C.R, Barrow, W.W. | Deposit date: | 2012-04-10 | Release date: | 2013-02-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure-activity relationship for enantiomers of potent inhibitors of B. anthracis dihydrofolate reductase. Biochim.Biophys.Acta, 1834, 2013
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4ELF
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![BU of 4elf by Molmil](/molmil-images/mine/4elf) | Structure-activity relationship guides enantiomeric preference among potent inhibitors of B. anthracis dihydrofolate reductase | Descriptor: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(3,3,3-trifluoropropyl)phthalazin-2(1H)-yl ]prop-2-en-1-one, CALCIUM ION, CHLORIDE ION, ... | Authors: | Bourne, C.R, Barrow, W.W. | Deposit date: | 2012-04-10 | Release date: | 2013-02-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-activity relationship for enantiomers of potent inhibitors of B. anthracis dihydrofolate reductase. Biochim.Biophys.Acta, 1834, 2013
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7SU8
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7SU6
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![BU of 7su6 by Molmil](/molmil-images/mine/7su6) | DIHYDRONEOPTERIN ALDOLASE (DHNA) Lys98Ala FROM YERSINIA PESTIS CO-CRYSTALLIZED with 7,8-dihydroneopterin | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)-PTERIDINONE, 7,8-dihydroneopterin aldolase | Authors: | Bourne, C.R. | Deposit date: | 2021-11-16 | Release date: | 2022-12-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | DIHYDRONEOPTERIN ALDOLASE (DHNA) Lys98Ala FROM YERSINIA PESTIS CO-CRYSTALLIZED with 7,8-dihydroneopterin To Be Published
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7SU4
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![BU of 7su4 by Molmil](/molmil-images/mine/7su4) | Dihydroneopterin aldolase (DHNA) Tyr53Phe from Yersinia pestis co-crystallized with 7,8-dihydroneopterin | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)-PTERIDINONE, 7,8-dihydroneopterin aldolase, ... | Authors: | Bourne, C.R. | Deposit date: | 2021-11-16 | Release date: | 2022-12-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Dihydroneopterin aldolase (DHNA) Tyr53Phe from Yersinia pestis co-crystallized with 7,8-dihydroneopterin To Be Published
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7SU7
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2G33
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2G34
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6N90
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![BU of 6n90 by Molmil](/molmil-images/mine/6n90) | YoeB/ParE toxin from Agrobacterium tumefaciens | Descriptor: | 6-tungstotellurate(VI), Uncharacterized protein | Authors: | Bourne, C.R, Reddem, E.R. | Deposit date: | 2018-11-30 | Release date: | 2019-11-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.755 Å) | Cite: | Identifying a Molecular Mechanism That Imparts Species-Specific Toxicity to YoeB Toxins. Front Microbiol, 11, 2020
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6XRW
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![BU of 6xrw by Molmil](/molmil-images/mine/6xrw) | Chromosomal ParDE TA system from P. aeruginosa | Descriptor: | BENZAMIDINE, GLYCEROL, NONAETHYLENE GLYCOL, ... | Authors: | Bourne, C.R, Snead, K.J, Thomas, L.M. | Deposit date: | 2020-07-13 | Release date: | 2021-07-28 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | ParD Antitoxin Hotspot Alters a Disorder-to-Order Transition upon Binding to Its Cognate ParE Toxin, Lessening Its Interaction Affinity and Increasing Its Protease Degradation Kinetics. Biochemistry, 61, 2022
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4FGH
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![BU of 4fgh by Molmil](/molmil-images/mine/4fgh) | S. aureus dihydrofolate reductase co-crystallized with ethyl-DAP isobutenyl-dihydrophthalazine inhibitor | Descriptor: | (2E)-3-{5-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one, Dihydrofolate reductase, GLYCEROL, ... | Authors: | Bourne, C.R, Barrow, W.W. | Deposit date: | 2012-06-04 | Release date: | 2013-01-09 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Inhibition of Bacterial Dihydrofolate Reductase by 6-Alkyl-2,4-diaminopyrimidines. Chemmedchem, 7, 2012
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4FGG
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![BU of 4fgg by Molmil](/molmil-images/mine/4fgg) | S. aureus dihydrofolate reductase co-crystallized with propyl-DAP isobutenyl-dihydrophthalazine inhibitor | Descriptor: | (2E)-3-{5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one, Dihydrofolate reductase, GLYCEROL, ... | Authors: | Bourne, C.R, Barrow, W.W. | Deposit date: | 2012-06-04 | Release date: | 2013-01-09 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Inhibition of Bacterial Dihydrofolate Reductase by 6-Alkyl-2,4-diaminopyrimidines. Chemmedchem, 7, 2012
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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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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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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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