4HOE
 
 | | Candida albicans dihydrofolate reductase complexed with NADPH and 5-[3-(2,5-dimethoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine (UCP111E) | | Descriptor: | 5-[3-(2,5-dimethoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine, Dihydrofolate reductase, GLYCEROL, ... | | Authors: | Paulsen, J.L, Anderson, A.C. | | Deposit date: | 2012-10-22 | | Release date: | 2014-03-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Propargyl-Linked Antifolates are Dual Inhibitors of Candida albicans and Candida glabrata.
J.Med.Chem., 57, 2014
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4H95
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4H97
 | | Candida albicans dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5-(4-methylphenyl)phenyl]but-1-yn-1-yl}-6-methylpyrimidine-2,4-diamine (UCP111D4M) | | Descriptor: | 5-[(3R)-3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine, Dihydrofolate Reductase, GLYCEROL, ... | | Authors: | Paulsen, J.L, Anderson, A.C. | | Deposit date: | 2012-09-24 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural analysis of the active sites of dihydrofolate reductase from two species of Candida uncovers ligand-induced conformational changes shared among species.
Bioorg.Med.Chem.Lett., 23, 2013
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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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3LG4
 | | Staphylococcus aureus V31Y, F92I mutant dihydrofolate reductase complexed with NADPH and 5-[(3S)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine | | Descriptor: | 5-[(3S)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Frey, K.M, Anderson, A.C. | | Deposit date: | 2010-07-08 | | Release date: | 2010-07-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Predicting resistance mutations using protein design algorithms.
Proc.Natl.Acad.Sci.USA, 107, 2010
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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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3CSE
 | | Candida glabrata Dihydrofolate Reductase complexed with NADPH and 2,4-diamino-5-(3-(2,5-dimethoxyphenyl)prop-1-ynyl)-6-ethylpyrimidine (UCP120B) | | Descriptor: | 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Liu, J, Anderson, A.C. | | Deposit date: | 2008-04-09 | | Release date: | 2008-11-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-guided development of efficacious antifungal agents targeting Candida glabrata dihydrofolate reductase.
Chem.Biol., 15, 2008
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4KFJ
 | | Human dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5-(isoquin-5-yl)phenyl]prop-1-yn-1-yl}6-ethylprimidine-2,4-diamine | | Descriptor: | 6-ethyl-5-{3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine, CHLORIDE ION, Dihydrofolate reductase, ... | | Authors: | Lamb, K.M, Anderson, A.C. | | Deposit date: | 2013-04-26 | | Release date: | 2013-10-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Elucidating features that drive the design of selective antifolates using crystal structures of human dihydrofolate reductase.
Biochemistry, 52, 2013
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4KD7
 | | Human dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5(pyridine-4-yl)phenyl]prop-1-yn-1-yl}-6-ethyl-pyrimidine-2,4-diamine | | Descriptor: | 6-ethyl-5-{3-[3-methoxy-5-(pyridin-4-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Lamb, K.M, Anderson, A.C. | | Deposit date: | 2013-04-24 | | Release date: | 2013-10-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.715 Å) | | Cite: | Elucidating features that drive the design of selective antifolates using crystal structures of human dihydrofolate reductase.
Biochemistry, 52, 2013
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4KAK
 | | Crystal structure of human dihydrofolate reductase complexed with NADPH and 6-ethyl-5-[(3S)-3-[3-methoxy-5-(pyridine-4-yl)phenyl]but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP1006) | | Descriptor: | 6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine, CALCIUM ION, Dihydrofolate reductase, ... | | Authors: | Lamb, K.M, Anderson, A.C. | | Deposit date: | 2013-04-22 | | Release date: | 2013-10-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Elucidating features that drive the design of selective antifolates using crystal structures of human dihydrofolate reductase.
Biochemistry, 52, 2013
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4KBN
 | | human dihydrofolate reductase complexed with NADPH and 5-{3-[3-(3,5-pyrimidine)]-phenyl-prop-1-yn-1-yl}-6-ethyl-pyrimidine-2,4diamine | | Descriptor: | 6-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine, AMMONIUM ION, CHLORIDE ION, ... | | Authors: | Lamb, K.M, Anderson, A.C. | | Deposit date: | 2013-04-23 | | Release date: | 2013-10-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Elucidating features that drive the design of selective antifolates using crystal structures of human dihydrofolate reductase.
Biochemistry, 52, 2013
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4KEB
 | | Human dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5-(isoquin-5-yl)phenyl]but-1-yn-1-yl}6-ethylpyrimidine-2,4-diamine | | Descriptor: | 6-ethyl-5-{(3S)-3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine, Dihydrofolate reductase, FOLIC ACID, ... | | Authors: | Lamb, K.M, Anderson, A.C. | | Deposit date: | 2013-04-25 | | Release date: | 2013-10-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Elucidating features that drive the design of selective antifolates using crystal structures of human dihydrofolate reductase.
Biochemistry, 52, 2013
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4OR7
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4OSG
 | | Klebsiella pneumoniae complexed with NADPH and 6-ethyl-5-[(3R)-3-[3-methoxyl-5-(pyridine-4-yl)phenyl]but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP1006) | | Descriptor: | 6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine, CACODYLATE ION, CALCIUM ION, ... | | Authors: | Lamb, K.M, Anderson, A.C. | | Deposit date: | 2014-02-12 | | Release date: | 2014-12-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal Structures of Klebsiella pneumoniae Dihydrofolate Reductase Bound to Propargyl-Linked Antifolates Reveal Features for Potency and Selectivity.
Antimicrob.Agents Chemother., 58, 2014
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4Q6A
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4Q67
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3QLZ
 | | Candida glabrata dihydrofolate reductase complexed with NADPH and 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-propylpyrimidine-2,4-diamine (UCP130B) | | Descriptor: | 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-propylpyrimidine-2,4-diamine, MAGNESIUM ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Paulsen, J.L, Bendel, S.D, Anderson, A.C. | | Deposit date: | 2011-02-03 | | Release date: | 2011-07-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Crystal Structures of Candida albicans Dihydrofolate Reductase Bound to Propargyl-Linked Antifolates Reveal the Flexibility of Active Site Loop Residues Critical for Ligand Potency and Selectivity.
Chem.Biol.Drug Des., 78, 2011
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3QLX
 | | Candida glabrata dihydrofolate reductase complexed with NADPH and 6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimidine-2,4-diamine (UCP112A) | | Descriptor: | 6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Paulsen, J.L, Bendel, S.D, Anderson, A.C. | | Deposit date: | 2011-02-03 | | Release date: | 2011-07-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.239 Å) | | Cite: | Crystal Structures of Candida albicans Dihydrofolate Reductase Bound to Propargyl-Linked Antifolates Reveal the Flexibility of Active Site Loop Residues Critical for Ligand Potency and Selectivity.
Chem.Biol.Drug Des., 78, 2011
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3QLY
 | | Candida glabrata dihydrofolate reductase complexed with NADPH and 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP115A) | | Descriptor: | 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Strain CBS138 chromosome J complete sequence | | Authors: | Paulsen, J.L, Bendel, S.D, Anderson, A.C. | | Deposit date: | 2011-02-03 | | Release date: | 2011-07-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.519 Å) | | Cite: | Crystal Structures of Candida albicans Dihydrofolate Reductase Bound to Propargyl-Linked Antifolates Reveal the Flexibility of Active Site Loop Residues Critical for Ligand Potency and Selectivity.
Chem.Biol.Drug Des., 78, 2011
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3QLS
 | | Candida albicans dihydrofolate reductase complexed with NADPH and 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP115A) | | Descriptor: | 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine, GLYCEROL, GLYCINE, ... | | Authors: | Paulsen, J.L, Bendel, S.D, Anderson, A.C. | | Deposit date: | 2011-02-03 | | Release date: | 2011-07-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.733 Å) | | Cite: | Crystal Structures of Candida albicans Dihydrofolate Reductase Bound to Propargyl-Linked Antifolates Reveal the Flexibility of Active Site Loop Residues Critical for Ligand Potency and Selectivity.
Chem.Biol.Drug Des., 78, 2011
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3RO9
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3ROA
 | | Candida glabrata dihydrofolate reductase complexed with NADPH and 6-ethyl-5-[(3R)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP1004) | | Descriptor: | 6-ethyl-5-{(3R)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine, CHLORIDE ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Paulsen, J.L, Anderson, A.C. | | Deposit date: | 2011-04-25 | | Release date: | 2012-05-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.301 Å) | | Cite: | Structural analysis of the active sites of dihydrofolate reductase from two species of Candida uncovers ligand-induced conformational changes shared among species.
Bioorg.Med.Chem.Lett., 23, 2013
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3QLR
 | | Candida albicans dihydrofolate reductase complexed with NADPH and 6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimidine-2,4-diamine (UCP112A) | | Descriptor: | 6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimidine-2,4-diamine, GLYCEROL, GLYCINE, ... | | Authors: | Paulsen, J.L, Bendel, S.D, Anderson, A.C. | | Deposit date: | 2011-02-03 | | Release date: | 2011-07-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.149 Å) | | Cite: | Crystal Structures of Candida albicans Dihydrofolate Reductase Bound to Propargyl-Linked Antifolates Reveal the Flexibility of Active Site Loop Residues Critical for Ligand Potency and Selectivity.
Chem.Biol.Drug Des., 78, 2011
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3SH2
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