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8FJX
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BU of 8fjx by Molmil
Human GAR transformylase in complex with GAR substrate and AGF320 inhibitor
分子名称: GLYCINAMIDE RIBONUCLEOTIDE, 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, Trifunctional purine biosynthetic protein adenosine-3
著者Wong-Roushar, J, Dann III, C.E.
登録日2022-12-20
公開日2023-09-06
実験手法X-RAY DIFFRACTION (2.17 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
8FJU
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Human mitochondrial serine hydroxymethyltransferase (SHMT2) in complex with PLP, glycine and 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-glutamic acid, Serine hydroxymethyltransferase, ...
著者Katinas, J.M, Dann III, C.E.
登録日2022-12-20
公開日2023-09-06
実験手法X-RAY DIFFRACTION (2.51 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
8FJY
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Human GAR transformylase in complex with GAR substrate and AGF291 inhibitor
分子名称: GLYCINAMIDE RIBONUCLEOTIDE, N-{4-[3-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl}-L-glutamic acid, Trifunctional purine biosynthetic protein adenosine-3
著者Wong-Roushar, J, Dann III, C.E.
登録日2022-12-20
公開日2023-09-06
実験手法X-RAY DIFFRACTION (2.98 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
3OAF
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Structural and Kinetic Data for Antifolate Interactions Against Pneumocystis jirovecii, Pneumocystis carinii and Human Dihydrofolate Reductase and Thier Active Site Mutants
分子名称: 6-{[(2,5-dichlorophenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, SULFATE ION
著者Cody, V.
登録日2010-08-05
公開日2011-08-03
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.7 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
3NXO
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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
分子名称: 5-[(1Z)-2-(2-methoxyphenyl)-3-methylbut-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2010-07-14
公開日2010-12-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献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
3NXV
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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
分子名称: 5-[(1E)-2-(2-methoxyphenyl)hex-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2010-07-14
公開日2010-12-01
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献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
3NXY
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Preferential Selection of Isomer Binding from Chiral Mixtures: Alernate Binding Modes Observed fro 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
分子名称: 5-[(1E,3R)-2-(2-methoxyphenyl)-3-methylpent-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2010-07-14
公開日2010-12-15
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献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
4ZYY
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Human GAR transformylase in complex with GAR and (S)-2-({5-[4-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]-pyrimidin-6-yl)butyl]thiophene-3-carbonyl}amino)pentanedioic acid (AGF118)
分子名称: (S)-2-({5-[4-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]-pyrimidin-6-yl)butyl]thiophene-3-carbonyl}amino)pentanedioic acid, GLYCINAMIDE RIBONUCLEOTIDE, Trifunctional purine biosynthetic protein adenosine-3
著者Deis, S.M, Dann III, C.E.
登録日2015-05-22
公開日2016-04-20
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Structural and Enzymatic Analysis of Tumor-Targeted Antifolates That Inhibit Glycinamide Ribonucleotide Formyltransferase.
Biochemistry, 55, 2016
4ZZ3
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Human GAR transformylase in complex with GAR and pemetrexed
分子名称: GLYCINAMIDE RIBONUCLEOTIDE, N-{4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamic acid, Trifunctional purine biosynthetic protein adenosine-3
著者Deis, S.M, Dann III, C.E.
登録日2015-05-22
公開日2015-12-16
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.504 Å)
主引用文献6-Substituted Pyrrolo[2,3-d]pyrimidine Thienoyl Regioisomers as Targeted Antifolates for Folate Receptor alpha and the Proton-Coupled Folate Transporter in Human Tumors.
J.Med.Chem., 58, 2015
4ZZ0
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BU of 4zz0 by Molmil
Human GAR transformylase in complex with GAR and (S)-2-(8-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)octanamido)pentanedioic acid (AGF147)
分子名称: (S)-2-(8-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)octanamido)pentanedioic acid, GLYCINAMIDE RIBONUCLEOTIDE, Trifunctional purine biosynthetic protein adenosine-3
著者Deis, S.M, Dann III, C.E.
登録日2015-05-22
公開日2016-04-20
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Structural and Enzymatic Analysis of Tumor-Targeted Antifolates That Inhibit Glycinamide Ribonucleotide Formyltransferase.
Biochemistry, 55, 2016
4ZYV
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BU of 4zyv by Molmil
Human GAR transformylase in complex with GAR and N-({5-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophen-2-yl}carbonyl)-L-glutamic acid (AGF71)
分子名称: GLYCINAMIDE RIBONUCLEOTIDE, N-({5-[4-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophen-2-yl}carbonyl)-L-glutamic acid, Trifunctional purine biosynthetic protein adenosine-3
著者Deis, S.M, Dann III, C.E.
登録日2015-05-22
公開日2016-04-20
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.053 Å)
主引用文献Structural and Enzymatic Analysis of Tumor-Targeted Antifolates That Inhibit Glycinamide Ribonucleotide Formyltransferase.
Biochemistry, 55, 2016
4ZYX
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Human GAR transformylase in complex with GAR and (S)-2-({4-[4-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]-pyrimidin-6-yl)butyl]thiophene-2-carbonyl}amino)pentanedioic acid (AGF117)
分子名称: GLYCINAMIDE RIBONUCLEOTIDE, N-({4-[4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophen-2-yl}carbonyl)-L-glutamic acid, Trifunctional purine biosynthetic protein adenosine-3
著者Deis, S.M, Dann III, C.E.
登録日2015-05-22
公開日2016-04-20
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Structural and Enzymatic Analysis of Tumor-Targeted Antifolates That Inhibit Glycinamide Ribonucleotide Formyltransferase.
Biochemistry, 55, 2016
4ZZ2
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HUMAN GAR TRANSFORMYLASE IN COMPLEX WITH GAR AND (S)-2-({5-[3-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-6-YL)-PROPYL]-THIOPHENE-3-CARBONYL}-AMINO)-PENTANEDIOIC ACID
分子名称: (S)-2-({5-[3-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)-propyl]-thiophene-3-carbonyl}-amino)-pentanedioic acid, GLYCINAMIDE RIBONUCLEOTIDE, Trifunctional purine biosynthetic protein adenosine-3
著者Deis, S.M, Dann III, C.E.
登録日2015-05-22
公開日2015-12-16
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.451 Å)
主引用文献6-Substituted Pyrrolo[2,3-d]pyrimidine Thienoyl Regioisomers as Targeted Antifolates for Folate Receptor alpha and the Proton-Coupled Folate Transporter in Human Tumors.
J.Med.Chem., 58, 2015
4ZYU
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Human GAR transformylase in complex with GAR and N-{4-[4-(2-Amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)-butyl]benzoyl}-L-glutamic acid (AGF50)
分子名称: GLYCINAMIDE RIBONUCLEOTIDE, N-{4-[4-(2-amino-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]benzoyl}-L-glutamic acid, Trifunctional purine biosynthetic protein adenosine-3
著者Deis, S.M, Dann III, C.E.
登録日2015-05-22
公開日2016-04-20
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structural and Enzymatic Analysis of Tumor-Targeted Antifolates That Inhibit Glycinamide Ribonucleotide Formyltransferase.
Biochemistry, 55, 2016
4ZZ1
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HUMAN GAR TRANSFORMYLASE IN COMPLEX WITH GAR AND (S)-2-({4-[3-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-6-YL)-PROPYL]-THIOPHENE-2-CARBONYL}-AMINO)-PENTANEDIOIC ACID
分子名称: (S)-2-({4-[3-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)-propyl]-thiophene-2-carbonyl}-amino)-pentanedioic acid, GLYCINAMIDE RIBONUCLEOTIDE, Trifunctional purine biosynthetic protein adenosine-3
著者Deis, S.M, Dann III, C.E.
登録日2015-05-22
公開日2015-12-16
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.351 Å)
主引用文献6-Substituted Pyrrolo[2,3-d]pyrimidine Thienoyl Regioisomers as Targeted Antifolates for Folate Receptor alpha and the Proton-Coupled Folate Transporter in Human Tumors.
J.Med.Chem., 58, 2015
4ZYZ
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Human GAR transformylase in complex with GAR and (S)-2-(7-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)heptanamido)pentanedioic acid (AGF145)
分子名称: (S)-2-(7-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)heptanamido)pentanedioic acid, GLYCINAMIDE RIBONUCLEOTIDE, Trifunctional purine biosynthetic protein adenosine-3
著者Deis, S.M, Dann III, C.E.
登録日2015-05-22
公開日2016-04-20
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Structural and Enzymatic Analysis of Tumor-Targeted Antifolates That Inhibit Glycinamide Ribonucleotide Formyltransferase.
Biochemistry, 55, 2016
4ZYT
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BU of 4zyt by Molmil
Human GAR transformylase in complex with GAR and N-{4-[4-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)benzyl]benzoyl}-L-glutamic acid (AGF23)
分子名称: GLYCINAMIDE RIBONUCLEOTIDE, N-{4-[4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]benzoyl}-L-glutamic acid, Trifunctional purine biosynthetic protein adenosine-3
著者Deis, S.M, Dann III, C.E.
登録日2015-05-22
公開日2016-04-20
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.702 Å)
主引用文献Structural and Enzymatic Analysis of Tumor-Targeted Antifolates That Inhibit Glycinamide Ribonucleotide Formyltransferase.
Biochemistry, 55, 2016
4ZYW
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Human GAR transformylase in complex with GAR and N-({5-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophen-2-yl}carbonyl)-L-glutamic acid (AGF94)
分子名称: GLYCINAMIDE RIBONUCLEOTIDE, N-({5-[3-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophen-2-yl}carbonyl)-L-glutamic acid, Trifunctional purine biosynthetic protein adenosine-3
著者Deis, S.M, Dann III, C.E.
登録日2015-05-22
公開日2016-04-20
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Structural and Enzymatic Analysis of Tumor-Targeted Antifolates That Inhibit Glycinamide Ribonucleotide Formyltransferase.
Biochemistry, 55, 2016
5IZQ
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Crystal structure of human folate receptor alpha in complex with novel antifolate AGF183
分子名称: Folate receptor alpha, N-(4-{[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]amino}benzene-1-carbonyl)-L-glutamic acid
著者Ke, J, Gu, X, Brunzelle, J.S, Xu, H.E, Melcher, K.
登録日2016-03-25
公開日2016-08-10
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (3.6 Å)
主引用文献Tumor Targeting with Novel 6-Substituted Pyrrolo [2,3-d] Pyrimidine Antifolates with Heteroatom Bridge Substitutions via Cellular Uptake by Folate Receptor alpha and the Proton-Coupled Folate Transporter and Inhibition of de Novo Purine Nucleotide Biosynthesis.
J.Med.Chem., 59, 2016
5J9F
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Human GAR transformylase in complex with GAR and (4-{[2-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]amino}benzoyl)-L-glutamic acid (AGF183)
分子名称: GLYCINAMIDE RIBONUCLEOTIDE, N-(4-{[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]amino}benzene-1-carbonyl)-L-glutamic acid, Trifunctional purine biosynthetic protein adenosine-3
著者Wong, J, Deis, S.M, Dann III, C.E.
登録日2016-04-09
公開日2016-08-10
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Tumor Targeting with Novel 6-Substituted Pyrrolo [2,3-d] Pyrimidine Antifolates with Heteroatom Bridge Substitutions via Cellular Uptake by Folate Receptor alpha and the Proton-Coupled Folate Transporter and Inhibition of de Novo Purine Nucleotide Biosynthesis.
J.Med.Chem., 59, 2016
4QJZ
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Pneumocystis carinii dihydrofolate reductase ternary complex with NADPH and the inhibitor 24, (N~6~-METHYL-N~6~-(NAPHTHALEN-1-YL)PYRIDO[2,3-D]PYRIMIDINE-2,4,6-TRIAMINE)
分子名称: Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, N~6~-methyl-N~6~-(naphthalen-1-yl)pyrido[2,3-d]pyrimidine-2,4,6-triamine
著者Cody, V.
登録日2014-06-05
公開日2015-06-10
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献Structure-activity correlations for three pyrido[2,3-d]pyrimidine antifolates binding to human and Pneumocystis carinii dihydrofolate reductase.
Acta Crystallogr F Struct Biol Commun, 71, 2015
4QHV
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Crystal structure of human dihydrofolate reductase as complex with pyridopyrimidine 22 (N~6~-METHYL-N~6~-[4-(PROPAN-2-YL)PHENYL]PYRIDO[2,3-D]PYRIMIDINE-2,4,6-TRIAMINE)
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2014-05-29
公開日2015-06-10
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献Structure-activity correlations for three pyrido[2,3-d]pyrimidine antifolates binding to human and Pneumocystis carinii dihydrofolate reductase.
Acta Crystallogr F Struct Biol Commun, 71, 2015
4QJC
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BU of 4qjc by Molmil
Human dihydrofolate reductase ternary complex with NADPH and inhibitor 26 (N~6~-METHYL-N~6~-(3,4,5-TRIFLUOROPHENYL)PYRIDO[2,3-D]PYRIMIDINE-2,4,6-TRIAMINE)
分子名称: Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, N~6~-methyl-N~6~-(3,4,5-trifluorophenyl)pyrido[2,3-d]pyrimidine-2,4,6-triamine
著者Cody, V.
登録日2014-06-03
公開日2015-06-10
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.62 Å)
主引用文献Structure-activity correlations for three pyrido[2,3-d]pyrimidine antifolates binding to human and Pneumocystis carinii dihydrofolate reductase.
Acta Crystallogr F Struct Biol Commun, 71, 2015
3GYF
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Human DHFR with Z-isomer in Orthorhombic lattice
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2009-04-03
公開日2009-11-03
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献The Z isomer of 2,4-diaminofuro[2,3-d]pyrimidine antifolate promotes unusual crystal packing in a human dihydrofolate reductase ternary complex.
Acta Crystallogr.,Sect.F, 65, 2009
5HPB
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human dihydrofolate reductase complex with NADPH and 5-methyl-6-(phenylthio-4'trifluoromethyl)thieno[2,3-d]pyrimidine-2,4-diamine
分子名称: 5-methyl-6-{[4-(trifluoromethyl)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Cody, V, Ganjee, A.
登録日2016-01-20
公開日2017-01-25
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Human dihydrofolate reductase ternary complex with a series offluorine substituted 5-methyl-6-phenythio)thieno[2,3-d]pyrimidine-2,4-diamines
To Be Published

219869

件を2024-05-15に公開中

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