6DE4
 
 | | Homo sapiens dihydrofolate reductase complexed with beta-NADPH and 3'-[(2R)-4-(2,4-diamino-6-ethylphenyl)but-3-yn-2-yl]-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid | | Descriptor: | 3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Hajian, B, Wright, D. | | Deposit date: | 2018-05-11 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.411 Å) | | Cite: | Drugging the Folate Pathway in Mycobacterium tuberculosis: The Role of Multi-targeting Agents.
Cell Chem Biol, 26, 2019
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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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6DDW
 | | Mycobacterium tuberculosis Dihydrofolate Reductase complexed with beta-NADPH and N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-2-hydroxybenzene-1-carbonyl)-L-glutamic acid | | Descriptor: | Dihydrofolate reductase, GLYCEROL, N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-2-hydroxybenzene-1-carbonyl)-L-glutamic acid, ... | | Authors: | Hajian, B, Scocchera, E, Wright, D. | | Deposit date: | 2018-05-10 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Drugging the Folate Pathway in Mycobacterium tuberculosis: The Role of Multi-targeting Agents.
Cell Chem Biol, 26, 2019
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6DDP
 | | Mycobacterium tuberculosis Dihydrofolate Reductase complexed with beta-NADPH and 3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid | | Descriptor: | 3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Hajian, B, Wright, D. | | Deposit date: | 2018-05-10 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Drugging the Folate Pathway in Mycobacterium tuberculosis: The Role of Multi-targeting Agents.
Cell Chem Biol, 26, 2019
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6E4E
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4X5H
 | | ecDHFR complexed with folate and NADP+ at 500 MPa | | Descriptor: | BETA-MERCAPTOETHANOL, Dihydrofolate reductase, FOLIC ACID, ... | | Authors: | Yamada, H, Watanabe, N, Nagae, T. | | Deposit date: | 2014-12-05 | | Release date: | 2016-01-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | High-pressure protein crystal structure analysis of Escherichia coli dihydrofolate reductase complexed with folate and NADP.
Acta Crystallogr D Struct Biol, 74, 2018
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4X5G
 | | ecDHFR complexed with folate and NADP+ at 270 MPa | | Descriptor: | BETA-MERCAPTOETHANOL, Dihydrofolate reductase, FOLIC ACID, ... | | Authors: | Yamada, H, Watanabe, N, Nagae, T. | | Deposit date: | 2014-12-05 | | Release date: | 2016-01-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | High-pressure protein crystal structure analysis of Escherichia coli dihydrofolate reductase complexed with folate and NADP.
Acta Crystallogr D Struct Biol, 74, 2018
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4X5J
 | | ecDHFR complexed with folate and NADP+ at 750 MPa | | Descriptor: | BETA-MERCAPTOETHANOL, Dihydrofolate reductase, FOLIC ACID, ... | | Authors: | Yamada, H, Watanabe, N, Nagae, T. | | Deposit date: | 2014-12-05 | | Release date: | 2016-01-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | High-pressure protein crystal structure analysis of Escherichia coli dihydrofolate reductase complexed with folate and NADP.
Acta Crystallogr D Struct Biol, 74, 2018
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4X5I
 | | ecDHFR complexed with folate and NADP+ at 660 MPa | | Descriptor: | BETA-MERCAPTOETHANOL, Dihydrofolate reductase, FOLIC ACID, ... | | Authors: | Yamada, H, Watanabe, N, Nagae, T. | | Deposit date: | 2014-12-05 | | Release date: | 2016-01-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | High-pressure protein crystal structure analysis of Escherichia coli dihydrofolate reductase complexed with folate and NADP.
Acta Crystallogr D Struct Biol, 74, 2018
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4X5F
 | | ecDHFR complexed with folate and NADP+ at 0.1 MPa | | Descriptor: | BETA-MERCAPTOETHANOL, Dihydrofolate reductase, FOLIC ACID, ... | | Authors: | Yamada, H, Watanabe, N, Nagae, T. | | Deposit date: | 2014-12-05 | | Release date: | 2016-01-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | High-pressure protein crystal structure analysis of Escherichia coli dihydrofolate reductase complexed with folate and NADP.
Acta Crystallogr D Struct Biol, 74, 2018
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4XEC
 | | Staphylococcus aureus Dihydrofolate Reductase complexed with NADPH and 6-ETHYL-5-[(3R)-3-[3-METHOXY-5-(PYRIDIN-4-YL)PHENYL]BUT-1-YN-1-YL]PYRIMIDINE-2,4-DIAMINE (UCP1061) | | Descriptor: | 6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine, ACETATE ION, Dihydrofolate reductase, ... | | Authors: | Reeve, S.M, Anderson, A.C. | | Deposit date: | 2014-12-23 | | Release date: | 2015-07-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.692 Å) | | Cite: | Nonracemic Antifolates Stereoselectively Recruit Alternate Cofactors and Overcome Resistance in S. aureus.
J.Am.Chem.Soc., 137, 2015
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5CCC
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7REB
 | | E. coli dihydrofolate reductase complexed with 5-(3-(7-(4-(aminomethyl)phenyl)benzo[d][1,3]dioxol-5-yl)but-1-yn-1-yl)-6-ethylpyrimidine-2,4-diamine (UCP1223) | | Descriptor: | 5-[(3R)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine, Dihydrofolate reductase, SULFATE ION | | Authors: | Lombardo, M.N, Wright, D.L. | | Deposit date: | 2021-07-12 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens.
Commun Biol, 5, 2022
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7REG
 | | DfrA1 complexed with NADPH and 4'-chloro-3'-(4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl)-[1,1'-biphenyl]-4-carboxamide (UCP1228) | | Descriptor: | 4'-chloro-3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl][1,1'-biphenyl]-4-carboxamide, CALCIUM ION, Dihydrofolate reductase type 1, ... | | Authors: | Lombardo, M.N, Wright, D.L. | | Deposit date: | 2021-07-12 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens.
Commun Biol, 5, 2022
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5DFR
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7RGJ
 | | DfrA1 complexed with NADPH and 5-(3-(7-(4-(aminomethyl)phenyl)benzo[d][1,3]dioxol-5-yl)but-1-yn-1-yl)-6-ethylpyrimidine-2,4-diamine (UCP1223) | | Descriptor: | 5-[(3R)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine, 5-[(3S)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine, CALCIUM ION, ... | | Authors: | Lombardo, M.N, Wright, D.L. | | Deposit date: | 2021-07-15 | | Release date: | 2022-05-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens.
Commun Biol, 5, 2022
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7RGO
 | | DfrA5 complexed with NADPH and 4'-chloro-3'-(4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl)-[1,1'-biphenyl]-4-carboxamide (UCP1228) | | Descriptor: | 4'-chloro-3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl][1,1'-biphenyl]-4-carboxamide, Dihydrofolate reductase type 5, GLYCEROL, ... | | Authors: | Lombardo, M.N, Wright, D.L. | | Deposit date: | 2021-07-15 | | Release date: | 2022-05-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens.
Commun Biol, 5, 2022
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7RGK
 | | DfrA5 complexed with NADPH and 5-(3-(7-(4-(aminomethyl)phenyl)benzo[d][1,3]dioxol-5-yl)but-1-yn-1-yl)-6-ethylpyrimidine-2,4-diamine (UCP1223) | | Descriptor: | 5-[(3R)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine, Dihydrofolate reductase type 5, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Lombardo, M.N, Wright, D.L. | | Deposit date: | 2021-07-15 | | Release date: | 2022-05-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens.
Commun Biol, 5, 2022
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7R6G
 | | Crystal structure of DfrA5 dihydrofolate reductase in complex with TRIMETHOPRIM and NADPH | | Descriptor: | Dihydrofolate reductase type 5, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SULFATE ION, ... | | Authors: | Estrada, A, Wright, D, Krucinska, J, Erlandsen, H. | | Deposit date: | 2021-06-22 | | Release date: | 2022-06-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens.
Commun Biol, 5, 2022
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5ECC
 | | Klebsiella pneumoniae DfrA1 complexed with NADPH and 6-ethyl-5-(3-(2-methoxy-5-(pyridin-4-yl)phenyl)prop-1-yn-1-yl)pyrimidine-2,4-diamine | | Descriptor: | 6-ethyl-5-{3-[2-methoxy-5-(pyridin-4-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine, CALCIUM ION, Dehydrofolate reductase type I, ... | | Authors: | Lombardo, M.N, Anderson, A.C. | | Deposit date: | 2015-10-20 | | Release date: | 2016-05-18 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Crystal Structures of Trimethoprim-Resistant DfrA1 Rationalize Potent Inhibition by Propargyl-Linked Antifolates.
ACS Infect Dis, 2, 2016
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5ECX
 | | Klebsiella pneumoniae DfrA1 complexed with NADPH and 6-ethyl-5-(3-(6-(pyridin-4-yl)benzo[d][1,3]dioxol-4-yl)but-1-yn-1-yl)pyrimidine-2,4-diamine | | Descriptor: | 6-ethyl-5-[(3~{S})-3-(6-pyridin-4-yl-1,3-benzodioxol-4-yl)but-1-ynyl]pyrimidine-2,4-diamine, Dehydrofolate reductase type I, GLYCEROL, ... | | Authors: | Lombardo, M.N, Anderson, A.C. | | Deposit date: | 2015-10-20 | | Release date: | 2016-05-18 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal Structures of Trimethoprim-Resistant DfrA1 Rationalize Potent Inhibition by Propargyl-Linked Antifolates.
ACS Infect Dis, 2, 2016
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5E8Q
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7RZO
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5EAJ
 | | Crystal structure of DHFR in 0% Isopropanol | | Descriptor: | CALCIUM ION, CHLORIDE ION, Dihydrofolate reductase, ... | | Authors: | Cuneo, M.J, Agarwal, P.K. | | Deposit date: | 2015-10-16 | | Release date: | 2016-09-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.701 Å) | | Cite: | Modulating Enzyme Activity by Altering Protein Dynamics with Solvent.
Biochemistry, 57, 2018
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5CC9
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