7T7Q
 
 | | R-27 In Complex with S. aureus DHFR and alpha-NADPH - Remediated for comparison with tNADPH | | 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, Wang, S, Donald, B.R, Wright, D.L. | | Deposit date: | 2021-12-15 | | Release date: | 2022-02-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Chiral evasion and stereospecific antifolate resistance in Staphylococcus aureus.
Plos Comput.Biol., 18, 2022
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7T7S
 | | R-27 in Complex with S. aureus DHFR and tricyclic-NADPH (tNADPH) | | 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, Wang, S, Donald, B.R, Wright, D.L. | | Deposit date: | 2021-12-15 | | Release date: | 2022-02-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Chiral evasion and stereospecific antifolate resistance in Staphylococcus aureus.
Plos Comput.Biol., 18, 2022
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7MQP
 | | E. coli dihydrofolate reductase complexed with 4'-chloro-3'-(4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl)-[1,1'-biphenyl]-4-carboxamide (UCP1228) | | Descriptor: | 3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-4'-methyl[1,1'-biphenyl]-4-carboxamide, Dihydrofolate reductase, SULFATE ION | | Authors: | Lombardo, M.N, Wright, D.L. | | Deposit date: | 2021-05-06 | | Release date: | 2022-05-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 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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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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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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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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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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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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6P9Z
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7MYM
 | | Crystal structure of Escherichia coli dihydrofolate reductase in complex with TRIMETHOPRIM and NADPH | | Descriptor: | ARGININE, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Erlandsen, H, Wright, D, Krucinska, J. | | Deposit date: | 2021-05-21 | | Release date: | 2022-06-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.04 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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7MYL
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7NAE
 | | Crystal structure of Escherichia coli dihydrofolate reductase in complex with TRIMETHOPRIM | | Descriptor: | Dihydrofolate reductase, SULFATE ION, TRIMETHOPRIM | | Authors: | Estrada, A, Wright, D, Krucinska, J, Erlandsen, H. | | Deposit date: | 2021-06-21 | | Release date: | 2022-06-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.35 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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6BFZ
 | | Crystal structure of enolase from E. coli with a mixture of apo form, substrate, and product form | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-PHOSPHOGLYCERIC ACID, Enolase, ... | | Authors: | Erlandsen, H, Wright, D, Krucinska, J. | | Deposit date: | 2017-10-27 | | Release date: | 2018-10-31 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Structural and Functional Studies of Bacterial Enolase, a Potential Target against Gram-Negative Pathogens.
Biochemistry, 58, 2019
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6BFY
 | | Crystal structure of enolase from Escherichia coli with bound 2-phosphoglycerate substrate | | Descriptor: | 2-PHOSPHOGLYCERIC ACID, Enolase, GLYCEROL, ... | | Authors: | Erlandsen, H, Wright, D, Krucinska, J. | | Deposit date: | 2017-10-27 | | Release date: | 2018-10-31 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Structural and Functional Studies of Bacterial Enolase, a Potential Target against Gram-Negative Pathogens.
Biochemistry, 58, 2019
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6NPF
 | | Structure of E.coli enolase in complex with an analog of the natural product SF-2312 metabolite. | | Descriptor: | Enolase, GLYCEROL, L(+)-TARTARIC ACID, ... | | Authors: | Erlandsen, H, Krucinska, J, Lombardo, M, Wright, D. | | Deposit date: | 2019-01-17 | | Release date: | 2019-11-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Functional and structural basis of E. coli enolase inhibition by SF2312: a mimic of the carbanion intermediate.
Sci Rep, 9, 2019
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6D3Q
 | | Crystal structure of Escherichia coli enolase complexed with a natural inhibitor SF2312. | | Descriptor: | Enolase, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Erlandsen, H, Krucinska, J, Hazeen, A, Wright, D. | | Deposit date: | 2018-04-16 | | Release date: | 2019-11-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Functional and structural basis of E. coli enolase inhibition by SF2312: a mimic of the carbanion intermediate.
Sci Rep, 9, 2019
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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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4XE6
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4TU5
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5IST
 | | Staphylococcus aureus Dihydrofolate Reductase complexed with beta-NADPH, cyclic alpha-NADPH anomer and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-4'-methoxy-[1,1'-biphenyl]-4-carboxylic acid (UCP1106) | | Descriptor: | 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-4-methoxy-phenyl]benzoic acid, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Anderson, A.C, Reeve, S.M. | | Deposit date: | 2016-03-15 | | Release date: | 2017-06-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.723 Å) | | Cite: | Charged Propargyl-Linked Antifolates Reveal Mechanisms of Antifolate Resistance and Inhibit Trimethoprim-Resistant MRSA Strains Possessing Clinically Relevant Mutations.
J. Med. Chem., 59, 2016
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5ISQ
 | | Staphylococcus aureus H30N, F98Y Dihydrofolate Reductase mutant complexed with beta-NADPH and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-4'-methoxy-[1,1'-biphenyl]-4-carboxylic acid (UCP1106) | | Descriptor: | 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-4-methoxy-phenyl]benzoic acid, Dihydrofolate reductase, GLYCEROL, ... | | Authors: | Anderson, A.C, Reeve, S.M. | | Deposit date: | 2016-03-15 | | Release date: | 2017-06-28 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Charged Propargyl-Linked Antifolates Reveal Mechanisms of Antifolate Resistance and Inhibit Trimethoprim-Resistant MRSA Strains Possessing Clinically Relevant Mutations.
J. Med. Chem., 59, 2016
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5ISP
 | | Staphylococcus aureus F98Y Dihydrofolate Reductase mutant complexed with beta-NADPH and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-4'-methoxy-[1,1'-biphenyl]-4-carboxylic acid (UCP1106) | | Descriptor: | 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-4-methoxy-phenyl]benzoic acid, Dihydrofolate reductase, GLYCEROL, ... | | Authors: | Anderson, A.C, Reeve, S.M. | | Deposit date: | 2016-03-15 | | Release date: | 2017-06-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Charged Propargyl-Linked Antifolates Reveal Mechanisms of Antifolate Resistance and Inhibit Trimethoprim-Resistant MRSA Strains Possessing Clinically Relevant Mutations.
J. Med. Chem., 59, 2016
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