6ND2
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![BU of 6nd2 by Molmil](/molmil-images/mine/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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7UY4
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![BU of 7uy4 by Molmil](/molmil-images/mine/7uy4) | Aminoglycoside-modifying enzyme ANT-3,9 in complex with spectinomycin and AMP-PNP | Descriptor: | Aminoglycoside (3'') (9) adenylyltransferase, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Reeve, S.M, Lee, R.E, Das, N, Jayaraman, S. | Deposit date: | 2022-05-06 | Release date: | 2023-05-10 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Characterization of the spectinomycin deactivating enzyme ANT-3,9 To Be Published
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6PBO
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![BU of 6pbo by Molmil](/molmil-images/mine/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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![BU of 6p9z by Molmil](/molmil-images/mine/6p9z) | |
7T7S
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![BU of 7t7s by Molmil](/molmil-images/mine/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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7T7Q
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![BU of 7t7q by Molmil](/molmil-images/mine/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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4XEC
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![BU of 4xec by Molmil](/molmil-images/mine/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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![BU of 4xe6 by Molmil](/molmil-images/mine/4xe6) | |
4TU5
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![BU of 4tu5 by Molmil](/molmil-images/mine/4tu5) | |
4Q6A
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![BU of 4q6a by Molmil](/molmil-images/mine/4q6a) | |
4Q67
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![BU of 4q67 by Molmil](/molmil-images/mine/4q67) | |
5HF2
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![BU of 5hf2 by Molmil](/molmil-images/mine/5hf2) | 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) | Descriptor: | 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-methoxy-phenyl]benzoic acid, Dihydrofolate reductase, GLYCEROL, ... | Authors: | Reeve, S.M, Anderson, A.C. | Deposit date: | 2016-01-06 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | 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
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5HF0
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![BU of 5hf0 by Molmil](/molmil-images/mine/5hf0) | 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, GLYCEROL, ... | Authors: | Anderson, A.C, Reeve, S.M. | Deposit date: | 2016-01-06 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.245 Å) | Cite: | 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
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4KKD
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![BU of 4kkd by Molmil](/molmil-images/mine/4kkd) | The X-ray crystal structure of Mannose-binding lectin-associated serine proteinase-3 reveals the structural basis for enzyme inactivity associated with the 3MC syndrome | Descriptor: | IMIDAZOLE, Mannan-binding lectin serine protease 1 | Authors: | Yongqing, T, Wilmann, P.G, Reeve, S.B, Coetzer, T.H, Smith, A.I, Whisstock, J.C, Pike, R.N, Wijeyewickrema, L.C. | Deposit date: | 2013-05-05 | Release date: | 2013-07-03 | Last modified: | 2013-08-21 | Method: | X-RAY DIFFRACTION (2.5991 Å) | Cite: | The X-ray Crystal Structure of Mannose-binding Lectin-associated Serine Proteinase-3 Reveals the Structural Basis for Enzyme Inactivity Associated with the Carnevale, Mingarelli, Malpuech, and Michels (3MC) Syndrome. J.Biol.Chem., 288, 2013
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1SNG
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![BU of 1sng by Molmil](/molmil-images/mine/1sng) | Structure of a Thermophilic Serpin in the Native State | Descriptor: | COG4826: Serine protease inhibitor, SULFATE ION | Authors: | Fulton, K.F, Buckle, A.M, Cabrita, L.D, Irving, J.A, Butcher, R.E, Smith, I, Reeve, S, Lesk, A.M, Bottomley, S.P, Rossjohn, J, Whisstock, J.C. | Deposit date: | 2004-03-10 | Release date: | 2004-12-14 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | The high resolution crystal structure of a native thermostable serpin reveals the complex mechanism underpinning the stressed to relaxed transition. J.Biol.Chem., 280, 2005
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5IST
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![BU of 5ist by Molmil](/molmil-images/mine/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
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![BU of 5isq by Molmil](/molmil-images/mine/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
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![BU of 5isp by Molmil](/molmil-images/mine/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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5JG0
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![BU of 5jg0 by Molmil](/molmil-images/mine/5jg0) | Staphylococcus aureus Dihydrofolate Reductase complexed with beta-NADPH and UCP1191 | Descriptor: | 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 | Authors: | Anderson, A.C, Reeve, S.M. | Deposit date: | 2016-04-19 | Release date: | 2017-04-19 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.879 Å) | Cite: | MRSA Isolates from United States Hospitals Carry dfrG and dfrK Resistance Genes and Succumb to Propargyl-Linked Antifolates. Cell Chem Biol, 23, 2016
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