4KY8
 
 | | Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, methotrexate, FdUMP and 4-((2-amino-6-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)thio)-2-chlorophenyl)-L-glutamic acid | | Descriptor: | 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional thymidylate synthase-dihydrofolate reductase, METHOTREXATE, ... | | Authors: | Kumar, V.P, Anderson, K.S. | | Deposit date: | 2013-05-28 | | Release date: | 2013-08-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.084 Å) | | Cite: | Substituted pyrrolo[2,3-d]pyrimidines as Cryptosporidium hominis thymidylate synthase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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4KY4
 | | Crystal structure of non-classical TS inhibitor 2 in complex with Toxoplasma gondii TS-DHFR | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-amino-5-(phenylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one, Aminopterin, ... | | Authors: | Sharma, H, Anderson, K.S. | | Deposit date: | 2013-05-28 | | Release date: | 2014-08-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Discovery of potent and selective inhibitors of Toxoplasma gondii thymidylate synthase for opportunistic infections.
ACS Med Chem Lett, 4, 2013
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4KYA
 | | Crystal structure of non-classical TS inhibitor 3 in complex with Toxoplasma gondii TS-DHFR | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-Amino-5-(1-naphthylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Sharma, H, Anderson, K.S. | | Deposit date: | 2013-05-28 | | Release date: | 2014-08-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.263 Å) | | Cite: | Discovery of potent and selective inhibitors of Toxoplasma gondii thymidylate synthase for opportunistic infections.
ACS Med Chem Lett, 4, 2013
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3L3R
 | | Structural, Computational and Kinetic Data for Antifolate Interactions Against Pneumocystis jirovecii, Pneumocystis carinii and Human Dihydrofolate Reductase and Their Active Site Mutants | | Descriptor: | 6-{[(2,5-dichlorophenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Cody, V. | | Deposit date: | 2009-12-17 | | Release date: | 2011-01-05 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Kinetic and Structural Analysis for Potent Antifolate Inhibition of Pneumocystis jirovecii, Pneumocystis carinii, and Human Dihydrofolate Reductases and Their Active-Site Variants.
Antimicrob.Agents Chemother., 57, 2013
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3NXT
 | | Preferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E-and Z-isomers of a Series of 5-substituted 2,4-diaminofuro[2m,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase | | Descriptor: | 5-[(E)-2-cyclopropyl-2-(2-methoxyphenyl)ethenyl]furo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Cody, V. | | Deposit date: | 2010-07-14 | | Release date: | 2010-12-01 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Preferential selection of isomer binding from chiral mixtures: alternate binding modes observed for the E and Z isomers of a series of 5-substituted 2,4-diaminofuro[2,3-d]pyrimidines as ternary complexes with NADPH and human dihydrofolate reductase.
Acta Crystallogr.,Sect.D, 66, 2010
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3NTZ
 | | Design, Synthesis, Biological Evaluation and X-ray Crystal Structures of Novel Classical 6,5,6-tricyclicbenzo[4,5]thieno[2,3-d]pyrimidines as Dual Thymidylate Synthase and Dihydrofolate Reductase Inhibitors | | Descriptor: | Dihydrofolate reductase, N-[(4-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Cody, V. | | Deposit date: | 2010-07-06 | | Release date: | 2011-05-25 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Design, synthesis, biological evaluation and X-ray crystal structure of novel classical 6,5,6-tricyclic benzo[4,5]thieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors.
Bioorg.Med.Chem., 19, 2011
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3NXR
 | | Perferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro[2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase | | Descriptor: | 5-[(1E)-2-(2-methoxyphenyl)-4-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Cody, V. | | Deposit date: | 2010-07-14 | | Release date: | 2010-12-01 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Preferential selection of isomer binding from chiral mixtures: alternate binding modes observed for the E and Z isomers of a series of 5-substituted 2,4-diaminofuro[2,3-d]pyrimidines as ternary complexes with NADPH and human dihydrofolate reductase.
Acta Crystallogr.,Sect.D, 66, 2010
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3NXX
 | | Preferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro-2,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase | | Descriptor: | 5-[(1E)-2-(2-methoxyphenyl)-4-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cody, V. | | Deposit date: | 2010-07-14 | | Release date: | 2010-12-15 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Preferential selection of isomer binding from chiral mixtures: alternate binding modes observed for the E and Z isomers of a series of 5-substituted 2,4-diaminofuro[2,3-d]pyrimidines as ternary complexes with NADPH and human dihydrofolate reductase.
Acta Crystallogr.,Sect.D, 66, 2010
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3NU0
 | | Design, Synthesis, Biological Evaluation and X-ray Crystal Structure of Novel Classical 6,5,6-TricyclicBenzo[4,5]thieno[2,3-d]pyrimidines as Dual Thymidylate Synthase and Dihydrofolate Reductase Inhibitors | | Descriptor: | (2S)-2-(5-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid, Dihydrofolate reducatase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Cody, V. | | Deposit date: | 2010-07-06 | | Release date: | 2011-05-25 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Design, synthesis, biological evaluation and X-ray crystal structure of novel classical 6,5,6-tricyclic benzo[4,5]thieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors.
Bioorg.Med.Chem., 19, 2011
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5HVB
 | | 5-methyl-6-(1-naphthylthio)thieno[2,3-d]pyrimidine 2,4-diamine | | Descriptor: | 5-methyl-6-(naphthalen-1-ylsulfanyl)thieno[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cody, V. | | Deposit date: | 2016-01-28 | | Release date: | 2017-02-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Human dihydrofolate reductase ternary complex with a series of fluorine substituted 5-methyl-6-(1-napthylthio)[2,3-d]pyrimidine-2,4-diamines
To Be Published
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5HVE
 | | 5-methyl-6-(3'-trifluromethoxyphenylthio)[2,3-d]pyrimidine 2,4-diamine | | Descriptor: | 5-methyl-6-{[3-(trifluoromethoxy)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cody, V. | | Deposit date: | 2016-01-28 | | Release date: | 2017-02-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Human dihydrofolate reductase ternary complex with a series of fluorine substituted 5-methyl-6-(4'-methoxyphenythio)[2,3-d]pyrrolo-7-ethyl-2,4-diamines
To Be Published
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5HQZ
 | | Fluorine substituted 5-methyl-6-(4'-trifluoromethoxyphenythio)thieno[2,3-d]pyrimidine-2,4-diamine | | Descriptor: | 5-methyl-6-{[4-(trifluoromethoxy)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cody, V. | | Deposit date: | 2016-01-22 | | Release date: | 2017-01-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Human dihydrofolate reductase ternary complex with a series of fluorine substituted 5-methyl-6-phenythio)thieno[2,3-d]pyrimidine-2,4-diamines
To Be Published
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5HSR
 | | Fluorine substituted 5-methyl-6-(3',4'-difluoromethoxyphenythio)thieno[2,3-d]pyrimidine-2,4-diamine | | Descriptor: | 5-methyl-6-[(2,3,4-trifluorophenyl)sulfanyl]thieno[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cody, V. | | Deposit date: | 2016-01-26 | | Release date: | 2017-02-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Human dihydrofolate reductase ternary complex with a series of fluorine substituted 5-methyl-6-phenythio)thieno[2,3-d]pyrimidine-2,4-diamines
To Be Published
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5HUI
 | | 6-substituted pyrido[3,2-d]pyrimidine--6-4'-trifluoromethoxyphenyl) | | Descriptor: | Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, N~6~-methyl-N~6~-[4-(trifluoromethoxy)phenyl]pyrido[3,2-d]pyrimidine-2,4,6-triamine, ... | | Authors: | Cody, V. | | Deposit date: | 2016-01-27 | | Release date: | 2017-02-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Human dihydrofolate reductase ternary complex with a series of 6-substituted pyrido[3,2]pyrimidine-6-(4'-trifluoromethoxypheny)-2,4-diamines
To Be Published
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5HSU
 | | Fluorine substituted 5-methyl-6-(2',4'-difluoromethoxyphenythio)thieno[2,3-d]pyrimidine-2,4-diamine | | Descriptor: | 5-methyl-6-[(2,3,4-trifluorophenyl)sulfanyl]thieno[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cody, V. | | Deposit date: | 2016-01-26 | | Release date: | 2017-02-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Human dihydrofolate reductase ternary complex with a series of fluorine substituted 5-methyl-6-phenythio)thieno[2,3-d]pyrimidine-2,4-diamines
To Be Published
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5HQY
 | | human dihydrofolate reductase complex with NADPH and 5-methyl-6-(2',3',4'-trifluorophenylthio)thieno[2,3-d]pyrimidine-2,4-diamine | | Descriptor: | 5-methyl-6-[(2,3,4-trifluorophenyl)sulfanyl]thieno[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cody, V. | | Deposit date: | 2016-01-22 | | Release date: | 2017-01-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Human dihydrofolate reductase ternary complex with a series of fluorine substituted 5-methyl-6-phenythio)thieno[2,3-d]pyrimidine-2,4-diamines
To Be Published
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5HT4
 | | 6-substituted pyrrolo[2,3-d]pyrimidine 6-thieno-(4-methoxyphenyl) | | Descriptor: | 7-ethyl-6-[(3-methoxyphenyl)sulfanyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Cody, V. | | Deposit date: | 2016-01-26 | | Release date: | 2017-02-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Human dihydrofolate reductase ternary complex with a series of fluorine substituted 5-methyl-6-(4'-methoxyphenythio)[2,3-d]pyrrolo-7-ethyl-2,4-diamines
To Be Published
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5HT5
 | | 6-substituted pyrrolo[2,3-d]pyrimidine 6-thieno-(4-methoxyphenyl) | | Descriptor: | 6-[(4-methoxyphenyl)sulfanyl]-5,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cody, V. | | Deposit date: | 2016-01-26 | | Release date: | 2017-02-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Human dihydrofolate reductase ternary complex with a series of fluorine substituted 5-methyl-6-(4'-methoxyphenythio)[2,3-d]pyrrolo-7-ethyl-2,4-diamines
To Be Published
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