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4OSG
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BU of 4osg by Molmil
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
4Q6A
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BU of 4q6a by Molmil
Staphylococcus aureus V31L, F98Y Mutant Dihydrofolate Reductase Complexed with NADPH
Descriptor: ACETATE ION, Dihydrofolate reductase, GLYCEROL, ...
Authors:Reeve, S.M, Anderson, A.C.
Deposit date:2014-04-21
Release date:2014-12-31
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.099 Å)
Cite:Protein design algorithms predict viable resistance to an experimental antifolate.
Proc.Natl.Acad.Sci.USA, 112, 2015
4Q67
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BU of 4q67 by Molmil
Staphylococcus aureus F98Y mutant dihydrofolate reductase complexed with NADPH
Descriptor: Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Reeve, S.M, Anderson, A.C.
Deposit date:2014-04-21
Release date:2014-12-31
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.04 Å)
Cite: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)
Descriptor: 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
Authors:Reeve, S.M, Anderson, A.C.
Deposit date:2014-06-23
Release date:2015-07-08
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.161 Å)
Cite:Nonracemic Antifolates Stereoselectively Recruit Alternate Cofactors and Overcome Resistance in S. aureus.
J.Am.Chem.Soc., 137, 2015
4HOG
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BU of 4hog by Molmil
Candida glabrata dihydrofolate reductase complexed with NADPH and 5-[3-(2-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine (UCP111H)
Descriptor: 5-[3-(2-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine, CHLORIDE ION, Dihydrofolate Reductase, ...
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 (2 Å)
Cite:Propargyl-Linked Antifolates are Dual Inhibitors of Candida albicans and Candida glabrata.
J.Med.Chem., 57, 2014
4HOF
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BU of 4hof by Molmil
Candida albicans dihydrofolate reductase complexed with NADPH and 5-[3-(2-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine (UCP111H)
Descriptor: 5-[3-(2-methoxy-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
4HOE
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BU of 4hoe by Molmil
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
4H96
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BU of 4h96 by Molmil
Candida albicans dihydrofolate reductase complexed with NADPH and 5-{3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxyphenyl]prop-1-yn-1-yl}-6-ethylpyrimidine-2,4-diamine (UCP1018)
Descriptor: 5-{3-[3-(1,3-benzodioxol-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}-6-ethylpyrimidine-2,4-diamine, Dihydrofolate Reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
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 (2.6 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
4H98
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BU of 4h98 by Molmil
Candida glabrata dihydrofolate reductase complexed with NADPH and 5-{3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxyphenyl]prop-1-yn-1-yl}-6-ethylpyrimidine-2,4-diamine (UCP1018)
Descriptor: 5-{3-[3-(1,3-benzodioxol-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}-6-ethylpyrimidine-2,4-diamine, Dihydrofolate Reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
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 (2.9 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
4H95
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BU of 4h95 by Molmil
Candida albicans dihydrofolate reductase complexed with NADPH and 6-ethyl-5-{3-[3-methoxy-5-(pyridin-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, Dihydrofolate Reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
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 (2.6 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
4H97
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BU of 4h97 by Molmil
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
4KEB
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BU of 4keb by Molmil
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
3I8A
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BU of 3i8a by Molmil
Staphylococcus aureus H30N, F98Y 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:Frey, K.M, Lombardo, M.N, Anderson, A.C.
Deposit date:2009-07-09
Release date:2010-02-09
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Towards the understanding of resistance mechanisms in clinically isolated trimethoprim-resistant, methicillin-resistant Staphylococcus aureus dihydrofolate reductase.
J.Struct.Biol., 170, 2010
3LG4
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BU of 3lg4 by Molmil
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
4KFJ
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BU of 4kfj by Molmil
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
4KAK
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BU of 4kak by Molmil
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
4KBN
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BU of 4kbn by Molmil
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
4KD7
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BU of 4kd7 by Molmil
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
3QLZ
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BU of 3qlz by Molmil
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
3QLX
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BU of 3qlx by Molmil
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
3RO9
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BU of 3ro9 by Molmil
Candida glabrata 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 (UCP1006)
Descriptor: 6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]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, Anderson, A.C.
Deposit date:2011-04-25
Release date:2012-05-09
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.596 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
3SGY
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BU of 3sgy 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 (UCP1006)
Descriptor: 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
Authors:Frey, K.M, Anderson, A.C.
Deposit date:2011-06-15
Release date:2012-03-07
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.598 Å)
Cite:Toward New Therapeutics for Skin and Soft Tissue Infections: Propargyl-Linked Antifolates Are Potent Inhibitors of MRSA and Streptococcus pyogenes.
Plos One, 7, 2012
3SH2
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BU of 3sh2 by Molmil
Staphylococcus aureus Dihydrofolate Reductase complexed with NADPH and 6-ethyl-5-(3-(4-methoxybiphenyl-3-yl)prop-1-ynyl)pyrimidine-2,4-diamine (UCP120J)
Descriptor: 6-ethyl-5-[3-(4-methoxybiphenyl-3-yl)prop-1-yn-1-yl]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Frey, K.M, Anderson, A.C.
Deposit date:2011-06-15
Release date:2012-03-07
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.999 Å)
Cite:Toward New Therapeutics for Skin and Soft Tissue Infections: Propargyl-Linked Antifolates Are Potent Inhibitors of MRSA and Streptococcus pyogenes.
Plos One, 7, 2012
3QLS
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BU of 3qls by Molmil
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
3ROA
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BU of 3roa by Molmil
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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數據於2025-04-02公開中

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