6ND2
 
 | | Staphylococcus aureus Dihydrofolate Reductase complexed with NADPH and 6-ETHYL-5-[(3R)-3-[2-METHOXY-5-(PYRIDIN-4-YL)PHENYL]BUT-1-YN-1-YL]PYRIMIDINE-2,4-DIAMINE (UCP1063) | | Descriptor: | 6-ethyl-5-{(3S)-3-[2-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine, Dihydrofolate reductase, GLYCEROL, ... | | Authors: | Reeve, S.M, Wright, D.L. | | Deposit date: | 2018-12-13 | | Release date: | 2019-09-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.243 Å) | | Cite: | Structure-Guided In Vitro to In Vivo Pharmacokinetic Optimization of Propargyl-Linked Antifolates.
Drug Metab.Dispos., 47, 2019
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6NNC
 | | Structure of Dihydrofolate reductase from Mycobacterium tuberculosis in complex with NADPH and pemetrexed | | Descriptor: | 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID, COBALT (II) ION, Dihydrofolate reductase, ... | | Authors: | Ribeiro, J.A, Chavez-Pacheco, S.M, Dias, M.V.B. | | Deposit date: | 2019-01-14 | | Release date: | 2019-07-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structures of the closed form of Mycobacterium tuberculosis dihydrofolate reductase in complex with dihydrofolate and antifolates.
Acta Crystallogr D Struct Biol, 75, 2019
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6NNH
 | | Structure of Closed state of Dihydrofolate reductase from Mycobacterium tuberculosis in complex with NADPH and cycloguanil | | Descriptor: | 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine, COBALT (II) ION, Dihydrofolate reductase, ... | | Authors: | Giudice, J.H.P, Ribeiro, J.A, Dias, M.V.B. | | Deposit date: | 2019-01-15 | | Release date: | 2019-07-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.523 Å) | | Cite: | Crystal structures of the closed form of Mycobacterium tuberculosis dihydrofolate reductase in complex with dihydrofolate and antifolates.
Acta Crystallogr D Struct Biol, 75, 2019
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6NNI
 | | Structure of closed state of Dihydrofolate reductase from Mycobacterium tuberculosis in complex with NADPH and pyrimethamine | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE, COBALT (II) ION, ... | | Authors: | Ribeiro, J.A, Chavez-Pacheco, S.M, Dias, M.V.B. | | Deposit date: | 2019-01-15 | | Release date: | 2019-07-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.561 Å) | | Cite: | Crystal structures of the closed form of Mycobacterium tuberculosis dihydrofolate reductase in complex with dihydrofolate and antifolates.
Acta Crystallogr D Struct Biol, 75, 2019
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6NNE
 | | Crystal structure of Dihydrofolate reductase from Mycobacterium tuberculosis in complex with diaverdine | | Descriptor: | 5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine, COBALT (II) ION, Dihydrofolate reductase, ... | | Authors: | Ribeiro, J.A, Chavez-Pacheco, S.M, Dias, M.V.B. | | Deposit date: | 2019-01-14 | | Release date: | 2019-07-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.595 Å) | | Cite: | Crystal structures of the closed form of Mycobacterium tuberculosis dihydrofolate reductase in complex with dihydrofolate and antifolates.
Acta Crystallogr D Struct Biol, 75, 2019
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6NND
 | | Structure of Dihydrofolate reductase from Mycobacterium tuberculosis in complex with NADPH and dihydrofolate | | Descriptor: | COBALT (II) ION, DIHYDROFOLIC ACID, Dihydrofolate reductase, ... | | Authors: | Ribeiro, J.A, Chavez-Pacheco, S.M, Dias, M.V.B. | | Deposit date: | 2019-01-14 | | Release date: | 2019-07-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structures of the closed form of Mycobacterium tuberculosis dihydrofolate reductase in complex with dihydrofolate and antifolates.
Acta Crystallogr D Struct Biol, 75, 2019
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8COP
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8COQ
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8COX
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8CQ8
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8COW
 | | Mycobacterium tuberculosis dihydrofolate reductase in complex with 5-(cyclopropylethynyl)-6-(2-fluorophenyl)pyrimidine-2,4-diamine | | Descriptor: | 5-(2-cyclopropylethynyl)-6-(2-fluorophenyl)pyrimidine-2,4-diamine, COBALT (II) ION, Dihydrofolate reductase, ... | | Authors: | Kirkman, T.J, Dias, M.V.B, Coyne, A.G. | | Deposit date: | 2023-03-01 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Currently unpublished
To Be Published
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8CQA
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8CQ9
 | | Mycobacterium tuberculosis dihydrofolate reductase in complex with 5-(cyclopropylethynyl)-6-(4-(trifluoromethyl)phenyl)pyrimidine-2,4-diamine | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[(~{E})-2-cyclopropylethenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine, COBALT (II) ION, ... | | Authors: | Kirkman, T.J, Dias, M.V.B, Coyne, A.G. | | Deposit date: | 2023-03-04 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Expansion of a series of pyrimidine derivatives utilising fragment-based merging leads to increased affinity to Mycobacterium tuberculosis dihydrofolate reductase (unpublished currently)
To Be Published
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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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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
 | | 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
 | | 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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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
 | | 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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8DAI
 | | E. coli DHFR complex with NADP+ and 10-methylfolate | | Descriptor: | Dihydrofolate reductase, MANGANESE (II) ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Greisman, J.B, Brookner, D.E, Hekstra, D.R. | | Deposit date: | 2022-06-13 | | Release date: | 2023-06-21 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Perturbative diffraction methods resolve a conformational switch that facilitates a two-step enzymatic mechanism.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8CRH
 | | Crystal structure of Candida auris dihydrofolate reductase complexed with NADPH and cycloguanil | | Descriptor: | 5-(4-chlorophenyl)-6,6-dimethyl-1,4-dihydro-1,3,5-triazine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Kirkman, T.J, Dias, M.V.B. | | Deposit date: | 2023-03-08 | | Release date: | 2023-08-02 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Crystal structure of dihydrofolate reductase from the emerging pathogenic fungus Candida auris.
Acta Crystallogr D Struct Biol, 79, 2023
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5FDA
 | | The high resolution structure of apo form dihydrofolate reductase from Yersinia pestis at 1.55 A | | Descriptor: | CHLORIDE ION, Dihydrofolate reductase | | Authors: | Chang, C, Maltseva, N, Kim, Y, Makowska-Grzyska, M, Mulligan, R, Papazisi, L, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2015-12-15 | | Release date: | 2015-12-30 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.549 Å) | | Cite: | structure of dihydrofolate reductase from Yersinia pestis complex with
To Be Published
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8E4F
 | | Crystal structure of dihydrofolate reductase (DHFR) from the filarial nematode W. bancrofti in complex with NADPH and folate | | Descriptor: | Dihydrofolate reductase, FOLIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Lange, K, Frey, K.M, Goodey, N.M. | | Deposit date: | 2022-08-18 | | Release date: | 2023-05-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Crystal structure of dihydrofolate reductase from the filarial nematode W. bancrofti in complex with NADPH and folate.
Plos Negl Trop Dis, 17, 2023
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