4IXF
| pcDHFR-269 F69N variant | 分子名称: | Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, N~6~-methyl-N~6~-[4-(propan-2-yl)phenyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine | 著者 | Cody, V. | 登録日 | 2013-01-25 | 公開日 | 2013-05-29 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Design, Synthesis, and Molecular Modeling of Novel Pyrido[2,3-d]pyrimidine Analogues As Antifolates; Application of Buchwald-Hartwig Aminations of Heterocycles. J.Med.Chem., 56, 2013
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4IXG
| pcDHFR-268-K37S-N69F variant | 分子名称: | Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, N~6~-methyl-N~6~-phenylpyrido[2,3-d]pyrimidine-2,4,6-triamine | 著者 | Cody, V. | 登録日 | 2013-01-25 | 公開日 | 2013-05-15 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Design, Synthesis, and Molecular Modeling of Novel Pyrido[2,3-d]pyrimidine Analogues As Antifolates; Application of Buchwald-Hartwig Aminations of Heterocycles. J.Med.Chem., 56, 2013
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3K45
| Alternate Binding Modes Observed for the E- and Z-isomers of 2,4-Diaminofuro[2,3d]pyrimidines as Ternary Complexes with NADPH and Mouse Dihydrofolate Reductase | 分子名称: | 5-[(1Z)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Cody, V. | 登録日 | 2009-10-05 | 公開日 | 2009-10-13 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Design, synthesis, and X-ray crystal structures of 2,4-diaminofuro[2,3-d]pyrimidines as multireceptor tyrosine kinase and dihydrofolate reductase inhibitors. Bioorg.Med.Chem., 17, 2009
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8GKS
| Human mitochondrial serine hydroxymethyltransferase (SHMT2) in complex with PLP, glycine and AGF291 inhibitor | 分子名称: | GLYCINE, N-{4-[3-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl}-L-glutamic acid, PYRIDOXAL-5'-PHOSPHATE, ... | 著者 | Katinas, J.M, Dann III, C.E. | 登録日 | 2023-03-20 | 公開日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2.99 Å) | 主引用文献 | Structural Characterization of 5-Substituted Pyrrolo[3,2- d ]pyrimidine Antifolate Inhibitors in Complex with Human Serine Hydroxymethyl Transferase 2. Biochemistry, 2024
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8GKU
| Human mitochondrial serine hydroxymethyltransferase (SHMT2) in complex with PLP, glycine and AGF355 inhibitor | 分子名称: | GLYCINE, N-{4-[5-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]-2-fluorobenzoyl}-D-glutamic acid, PYRIDOXAL-5'-PHOSPHATE, ... | 著者 | Katinas, J.M, Dann III, C.E. | 登録日 | 2023-03-20 | 公開日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (3.06 Å) | 主引用文献 | Structural Characterization of 5-Substituted Pyrrolo[3,2- d ]pyrimidine Antifolate Inhibitors in Complex with Human Serine Hydroxymethyl Transferase 2. Biochemistry, 2024
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8GKW
| Human mitochondrial serine hydroxymethyltransferase (SHMT2) in complex with PLP, glycine and AGF359 inhibitor | 分子名称: | GLYCINE, N-{4-[3-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)propyl]-2-fluorobenzoyl}-L-glutamic acid, PYRIDOXAL-5'-PHOSPHATE, ... | 著者 | Katinas, J.M, Dann III, C.E. | 登録日 | 2023-03-20 | 公開日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2.38 Å) | 主引用文献 | Structural Characterization of 5-Substituted Pyrrolo[3,2- d ]pyrimidine Antifolate Inhibitors in Complex with Human Serine Hydroxymethyl Transferase 2. Biochemistry, 2024
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8GKZ
| Human mitochondrial serine hydroxymethyltransferase (SHMT2) Y105F in complex with PLP, glycine and AGF362 inhibitor | 分子名称: | GLYCINE, N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-3-fluorothiophene-2-carbonyl}-L-glutamic acid, PYRIDOXAL-5'-PHOSPHATE, ... | 著者 | Katinas, J.M, Dann III, C.E. | 登録日 | 2023-03-20 | 公開日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Structural Characterization of 5-Substituted Pyrrolo[3,2- d ]pyrimidine Antifolate Inhibitors in Complex with Human Serine Hydroxymethyl Transferase 2. Biochemistry, 2024
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8GKT
| Human mitochondrial serine hydroxymethyltransferase (SHMT2) in complex with PLP, glycine and AGF320 inhibitor | 分子名称: | N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], N-{5-[5-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]thiophene-2-carbonyl}-L-glutamic acid, Serine hydroxymethyltransferase, ... | 著者 | Katinas, J.M, Dann III, C.E. | 登録日 | 2023-03-20 | 公開日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2.64 Å) | 主引用文献 | Structural Characterization of 5-Substituted Pyrrolo[3,2- d ]pyrimidine Antifolate Inhibitors in Complex with Human Serine Hydroxymethyl Transferase 2. Biochemistry, 2024
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8GKY
| Human mitochondrial serine hydroxymethyltransferase (SHMT2) Y105F in complex with PLP, glycine and AGF359 inhibitor | 分子名称: | GLYCINE, N-{4-[3-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)propyl]-2-fluorobenzoyl}-L-glutamic acid, PYRIDOXAL-5'-PHOSPHATE, ... | 著者 | Katinas, J.M, Dann III, C.E. | 登録日 | 2023-03-20 | 公開日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2.77 Å) | 主引用文献 | Structural Characterization of 5-Substituted Pyrrolo[3,2- d ]pyrimidine Antifolate Inhibitors in Complex with Human Serine Hydroxymethyl Transferase 2. Biochemistry, 2024
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8T4P
| Human mitochondrial serine hydroxymethyltransferase (SHMT2) in complex with PLP, glycine and di-glutamate AGF347 inhibitor | 分子名称: | N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-L-gamma-glutamyl-L-glutamic acid, Serine hydroxymethyltransferase, ... | 著者 | Katinas, J.M, Dann III, C.E. | 登録日 | 2023-06-09 | 公開日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.801 Å) | 主引用文献 | Structural Characterization of 5-Substituted Pyrrolo[3,2- d ]pyrimidine Antifolate Inhibitors in Complex with Human Serine Hydroxymethyl Transferase 2. Biochemistry, 2024
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8T4O
| Human mitochondrial serine hydroxymethyltransferase (SHMT2) in complex with PLP, glycine and AGF347 inhibitor with no glutamate | 分子名称: | 4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoic acid, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], Serine hydroxymethyltransferase, ... | 著者 | Katinas, J.M, Dann III, C.E. | 登録日 | 2023-06-09 | 公開日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.68 Å) | 主引用文献 | Structural Characterization of 5-Substituted Pyrrolo[3,2- d ]pyrimidine Antifolate Inhibitors in Complex with Human Serine Hydroxymethyl Transferase 2. Biochemistry, 2024
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8TLC
| Human mitochondrial serine hydroxymethyltransferase (SHMT2) in complex with PLP, glycine and tri-glutamate AGF347 inhibitor | 分子名称: | N-{4-[4-(2-amino-4-oxo-1,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-D-gamma-glutamyl-L-gamma-glutamyl-D-glutamic acid, Serine hydroxymethyltransferase, mitochondrial | 著者 | Katinas, J.M, Dann III, C.E. | 登録日 | 2023-07-26 | 公開日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.72 Å) | 主引用文献 | Structural Characterization of 5-Substituted Pyrrolo[3,2- d ]pyrimidine Antifolate Inhibitors in Complex with Human Serine Hydroxymethyl Transferase 2. Biochemistry, 2024
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7JG4
| Human GAR transformylase in complex with GAR substrate and AGF131 inhibitor | 分子名称: | GLYCINAMIDE RIBONUCLEOTIDE, N-(5-{3-[(1S,7R,8R,9S)-4-amino-2-oxo-7lambda~4~-thia-3,5-diazatetracyclo[4.3.0.0~1,7~.0~7,9~]nona-3,5-dien-8-yl]propyl}thiophene-2-carbonyl)-L-glutamic acid, SODIUM ION, ... | 著者 | Wong-Roushar, J, Dann III, C.E. | 登録日 | 2020-07-18 | 公開日 | 2021-03-31 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.455 Å) | 主引用文献 | Discovery of 6-substituted thieno[2,3-d]pyrimidine analogs as dual inhibitors of glycinamide ribonucleotide formyltransferase and 5-aminoimidazole-4-carboxamide ribonucleotide formyltransferase in de novo purine nucleotide biosynthesis in folate receptor expressing human tumors Bioorg.Med.Chem., 37, 2021
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7JG0
| Human GAR transformylase in complex with GAR substrate and AGF102 inhibitor | 分子名称: | GLYCINAMIDE RIBONUCLEOTIDE, N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl}-L-glutamic acid, Trifunctional purine biosynthetic protein adenosine-3 | 著者 | Wong-Roushar, J, Dann III, C.E. | 登録日 | 2020-07-18 | 公開日 | 2021-03-31 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.984 Å) | 主引用文献 | Discovery of 6-substituted thieno[2,3-d]pyrimidine analogs as dual inhibitors of glycinamide ribonucleotide formyltransferase and 5-aminoimidazole-4-carboxamide ribonucleotide formyltransferase in de novo purine nucleotide biosynthesis in folate receptor expressing human tumors Bioorg.Med.Chem., 37, 2021
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7JG3
| Human GAR transformylase in complex with GAR substrate and AGF103 inhibitor | 分子名称: | GLYCINAMIDE RIBONUCLEOTIDE, N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]furan-2-carbonyl}-L-glutamic acid, SODIUM ION, ... | 著者 | Wong-Roushar, J, Dann III, C.E. | 登録日 | 2020-07-18 | 公開日 | 2021-03-31 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.091 Å) | 主引用文献 | Discovery of 6-substituted thieno[2,3-d]pyrimidine analogs as dual inhibitors of glycinamide ribonucleotide formyltransferase and 5-aminoimidazole-4-carboxamide ribonucleotide formyltransferase in de novo purine nucleotide biosynthesis in folate receptor expressing human tumors Bioorg.Med.Chem., 37, 2021
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4G8Z
| pcDHFR K37S/F69N double mutant TMP NADPH ternary complex | 分子名称: | Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TRIMETHOPRIM | 著者 | Cody, V. | 登録日 | 2012-07-23 | 公開日 | 2013-05-29 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | 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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4Q0E
| Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidine-methyl-phenyl-L-glutamic acid. | 分子名称: | 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, N-{4-[(2-amino-4-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl}-L-glutamic acid, ... | 著者 | Kumar, V.P, Anderson, K.S. | 登録日 | 2014-04-01 | 公開日 | 2014-10-15 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.78 Å) | 主引用文献 | Structural studies provide clues for analog design of specific inhibitors of Cryptosporidium hominis thymidylate synthase-dihydrofolate reductase. Bioorg.Med.Chem.Lett., 24, 2014
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4Q0D
| Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP, methotrexate and 2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidine-methyl-phenyl-L-glutamic acid. | 分子名称: | 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, METHOTREXATE, ... | 著者 | Kumar, V.P, Anderson, K.S. | 登録日 | 2014-04-01 | 公開日 | 2014-10-15 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (3.449 Å) | 主引用文献 | Structural studies provide clues for analog design of specific inhibitors of Cryptosporidium hominis thymidylate synthase-dihydrofolate reductase. Bioorg.Med.Chem.Lett., 24, 2014
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8FDY
| Human GAR transformylase in complex with GAR substrate and AGF132 inhibitor | 分子名称: | GLYCINAMIDE RIBONUCLEOTIDE, N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]pyridine-2-carbonyl}-L-glutamic acid, Phosphoribosylglycinamide formyltransferase | 著者 | Wong-Roushar, J, Dann III, C.E. | 登録日 | 2022-12-05 | 公開日 | 2023-05-10 | 最終更新日 | 2023-05-31 | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | 主引用文献 | Multitargeted 6-Substituted Thieno[2,3- d ]pyrimidines as Folate Receptor-Selective Anticancer Agents that Inhibit Cytosolic and Mitochondrial One-Carbon Metabolism. Acs Pharmacol Transl Sci, 6, 2023
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8FDX
| AGF271 and GAR in complex with human recombinant GARFTase, ligase, purine biosynthesis, transfers formyl group from 10-formyl tetrahydrofolate to glycinamide ribonucleotide (GAR) to form tetrahydrofolate and formyl GAR | 分子名称: | GLYCINAMIDE RIBONUCLEOTIDE, N-{4-[3-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl}-L-glutamic acid, Trifunctional purine biosynthetic protein adenosine-3 | 著者 | Nyman, M.C, Wong-Roushar, J, Dann III, C.E. | 登録日 | 2022-12-05 | 公開日 | 2023-05-10 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | 主引用文献 | Multitargeted 6-Substituted Thieno[2,3- d ]pyrimidines as Folate Receptor-Selective Anticancer Agents that Inhibit Cytosolic and Mitochondrial One-Carbon Metabolism. Acs Pharmacol Transl Sci, 6, 2023
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8FE0
| Human GAR transformylase in complex with GAR substrate and AGF305 inhibitor | 分子名称: | GLYCINAMIDE RIBONUCLEOTIDE, N-{5-[4-(2-amino-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]-3-fluoropyridine-2-carbonyl}-L-glutamic acid, Phosphoribosylglycinamide formyltransferase | 著者 | Wong-Roushar, J, Dann III, C.E. | 登録日 | 2022-12-05 | 公開日 | 2023-05-10 | 最終更新日 | 2023-05-31 | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | 主引用文献 | Multitargeted 6-Substituted Thieno[2,3- d ]pyrimidines as Folate Receptor-Selective Anticancer Agents that Inhibit Cytosolic and Mitochondrial One-Carbon Metabolism. Acs Pharmacol Transl Sci, 6, 2023
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8FDZ
| Human GAR transformylase in complex with GAR substrate and AGF302 inhibitor | 分子名称: | GLYCINAMIDE RIBONUCLEOTIDE, N-{5-[4-(2-amino-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]-3-fluoropyridine-2-carbonyl}-L-glutamic acid, Phosphoribosylglycinamide formyltransferase | 著者 | Wong-Roushar, J, Dann III, C.E. | 登録日 | 2022-12-05 | 公開日 | 2023-05-10 | 最終更新日 | 2023-05-31 | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | 主引用文献 | Multitargeted 6-Substituted Thieno[2,3- d ]pyrimidines as Folate Receptor-Selective Anticancer Agents that Inhibit Cytosolic and Mitochondrial One-Carbon Metabolism. Acs Pharmacol Transl Sci, 6, 2023
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8FJW
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8FJV
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8FJT
| Human mitochondrial serine hydroxymethyltransferase (SHMT2) in complex with PLP, glycine and AGF362 inhibitor | 分子名称: | GLYCINE, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-3-fluorothiophene-2-carbonyl}-L-glutamic acid, ... | 著者 | Katinas, J.M, Dann III, C.E. | 登録日 | 2022-12-20 | 公開日 | 2023-09-06 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.47 Å) | 主引用文献 | Structure-Based Design of Transport-Specific Multitargeted One-Carbon Metabolism Inhibitors in Cytosol and Mitochondria. J.Med.Chem., 66, 2023
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