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PDB: 17 件
7T7S
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BU of 7t7s by Molmil
R-27 in Complex with S. aureus DHFR and tricyclic-NADPH (tNADPH)
分子名称: 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, ...
著者Reeve, S.M, Wang, S, Donald, B.R, Wright, D.L.
登録日2021-12-15
公開日2022-02-02
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Chiral evasion and stereospecific antifolate resistance in Staphylococcus aureus.
Plos Comput.Biol., 18, 2022
7T7Q
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BU of 7t7q by Molmil
R-27 In Complex with S. aureus DHFR and alpha-NADPH - Remediated for comparison with tNADPH
分子名称: 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, ...
著者Reeve, S.M, Wang, S, Donald, B.R, Wright, D.L.
登録日2021-12-15
公開日2022-02-02
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Chiral evasion and stereospecific antifolate resistance in Staphylococcus aureus.
Plos Comput.Biol., 18, 2022
4Q67
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Staphylococcus aureus F98Y mutant dihydrofolate reductase complexed with NADPH
分子名称: Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Reeve, S.M, Anderson, A.C.
登録日2014-04-21
公開日2014-12-31
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.04 Å)
主引用文献Protein design algorithms predict viable resistance to an experimental antifolate.
Proc.Natl.Acad.Sci.USA, 112, 2015
4TU5
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BU of 4tu5 by Molmil
Staphylococcus aureus Dihydrofolate Reductase complexed with NADPH and 6-ETHYL-5-[(3S)-3-[3-METHOXY-5-(PYRIDIN-4-YL)PHENYL]BUT-1-YN-1-YL]PYRIMIDINE-2,4-DIAMINE (UCP1062)
分子名称: 6-ethyl-5-{(3S)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Reeve, S.M, Anderson, A.C.
登録日2014-06-23
公開日2015-07-08
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.161 Å)
主引用文献Nonracemic Antifolates Stereoselectively Recruit Alternate Cofactors and Overcome Resistance in S. aureus.
J.Am.Chem.Soc., 137, 2015
6PBO
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BU of 6pbo by Molmil
Staphylococcus aureus Dihydrofolate reductase in complex with NADPH and UCP1232
分子名称: (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, ...
著者Reeve, S.M, Wright, D.L.
登録日2019-06-14
公開日2019-10-23
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.649 Å)
主引用文献Toward Broad Spectrum Dihydrofolate Reductase Inhibitors Targeting Trimethoprim Resistant Enzymes Identified in Clinical Isolates of Methicillin ResistantStaphylococcus aureus.
Acs Infect Dis., 5, 2019
6P9Z
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BU of 6p9z by Molmil
Staphylococcus aureus Dihydrofolate reductase in complex with NADPH and Methotrexate
分子名称: Dihydrofolate reductase, GLYCEROL, METHOTREXATE, ...
著者Reeve, S.M, Wright, D.L.
登録日2019-06-10
公開日2019-10-23
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Toward Broad Spectrum Dihydrofolate Reductase Inhibitors Targeting Trimethoprim Resistant Enzymes Identified in Clinical Isolates of Methicillin ResistantStaphylococcus aureus.
Acs Infect Dis., 5, 2019
4XEC
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BU of 4xec by Molmil
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)
分子名称: 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, ...
著者Reeve, S.M, Anderson, A.C.
登録日2014-12-23
公開日2015-07-22
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.692 Å)
主引用文献Nonracemic Antifolates Stereoselectively Recruit Alternate Cofactors and Overcome Resistance in S. aureus.
J.Am.Chem.Soc., 137, 2015
4XE6
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BU of 4xe6 by Molmil
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)
分子名称: 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, ...
著者Reeve, S.M, Anderson, A.C.
登録日2014-12-23
公開日2016-01-20
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.692 Å)
主引用文献Stereo-selectively Induced Cofactor Switching Provides Insight into Cofactor Site Plasticity as a Possible Mechanism of Antifolate Resistance
To Be Published
6ND2
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BU of 6nd2 by Molmil
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)
分子名称: 6-ethyl-5-{(3S)-3-[2-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine, Dihydrofolate reductase, GLYCEROL, ...
著者Reeve, S.M, Wright, D.L.
登録日2018-12-13
公開日2019-09-25
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.243 Å)
主引用文献Structure-Guided In Vitro to In Vivo Pharmacokinetic Optimization of Propargyl-Linked Antifolates.
Drug Metab.Dispos., 47, 2019
4Q6A
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BU of 4q6a by Molmil
Staphylococcus aureus V31L, F98Y Mutant Dihydrofolate Reductase Complexed with NADPH
分子名称: ACETATE ION, Dihydrofolate reductase, GLYCEROL, ...
著者Reeve, S.M, Anderson, A.C.
登録日2014-04-21
公開日2014-12-31
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.099 Å)
主引用文献Protein design algorithms predict viable resistance to an experimental antifolate.
Proc.Natl.Acad.Sci.USA, 112, 2015
7UY4
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BU of 7uy4 by Molmil
Aminoglycoside-modifying enzyme ANT-3,9 in complex with spectinomycin and AMP-PNP
分子名称: Aminoglycoside (3'') (9) adenylyltransferase, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
著者Reeve, S.M, Lee, R.E, Das, N, Jayaraman, S.
登録日2022-05-06
公開日2023-05-10
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Characterization of the spectinomycin deactivating enzyme ANT-3,9
To Be Published
5HF2
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BU of 5hf2 by Molmil
Staphylococcus aureus Dihydrofolate Reductase complexed with cyclized alpha-NADPH anomer and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid (UCP1175)
分子名称: 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-methoxy-phenyl]benzoic acid, Dihydrofolate reductase, GLYCEROL, ...
著者Reeve, S.M, Anderson, A.C.
登録日2016-01-06
公開日2017-01-18
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Staphylococcus aureus Dihydrofolate Reductase complexed with cyclized alpha-NADPH anomer and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid (UCP1175)
To Be Published
5JG0
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BU of 5jg0 by Molmil
Staphylococcus aureus Dihydrofolate Reductase complexed with beta-NADPH and UCP1191
分子名称: 4-{6-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-2H-1,3-benzodioxol-4-yl}benzoic acid, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Anderson, A.C, Reeve, S.M.
登録日2016-04-19
公開日2017-04-19
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.879 Å)
主引用文献MRSA Isolates from United States Hospitals Carry dfrG and dfrK Resistance Genes and Succumb to Propargyl-Linked Antifolates.
Cell Chem Biol, 23, 2016
5HF0
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BU of 5hf0 by Molmil
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)
分子名称: 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-4-methoxy-phenyl]benzoic acid, Dihydrofolate reductase, GLYCEROL, ...
著者Anderson, A.C, Reeve, S.M.
登録日2016-01-06
公開日2017-01-18
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.245 Å)
主引用文献Staphylococcus aureus Dihydrofolate Reductase complexed with NADPH and 6-ETHYL-5-[(3S)-3-[3-METHOXY-5-(PYRIDIN-4-YL)PHENYL]BUT-1-YN-1-YL]PYRIMIDINE-2,4-DIAMINE (UCP1106)
To Be Published
5IST
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BU of 5ist by Molmil
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)
分子名称: 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, ...
著者Anderson, A.C, Reeve, S.M.
登録日2016-03-15
公開日2017-06-28
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.723 Å)
主引用文献Charged Propargyl-Linked Antifolates Reveal Mechanisms of Antifolate Resistance and Inhibit Trimethoprim-Resistant MRSA Strains Possessing Clinically Relevant Mutations.
J. Med. Chem., 59, 2016
5ISQ
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BU of 5isq by Molmil
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)
分子名称: 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-4-methoxy-phenyl]benzoic acid, Dihydrofolate reductase, GLYCEROL, ...
著者Anderson, A.C, Reeve, S.M.
登録日2016-03-15
公開日2017-06-28
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Charged Propargyl-Linked Antifolates Reveal Mechanisms of Antifolate Resistance and Inhibit Trimethoprim-Resistant MRSA Strains Possessing Clinically Relevant Mutations.
J. Med. Chem., 59, 2016
5ISP
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BU of 5isp by Molmil
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)
分子名称: 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-4-methoxy-phenyl]benzoic acid, Dihydrofolate reductase, GLYCEROL, ...
著者Anderson, A.C, Reeve, S.M.
登録日2016-03-15
公開日2017-06-28
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.84 Å)
主引用文献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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件を2024-11-06に公開中

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