Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T17345 | Target Info | |||
| Target Name | Dihydrofolate reductase (DHFR) | ||||
| Synonyms | DYR; DHFRP1 | ||||
| Target Type | Successful Target | ||||
| Gene Name | DHFR | ||||
| Biochemical Class | CH-NH donor oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 5-[(1e)-2-(2-Methoxyphenyl)-4-Methylpent-1-En-1-Yl]furo[2,3-D]pyrimidine-2,4-Diamine | Ligand Info | |||
| Canonical SMILES | CC(C)CC(=CC1=COC2=NC(=NC(=C12)N)N)C3=CC=CC=C3OC | ||||
| InChI | 1S/C19H22N4O2/c1-11(2)8-12(14-6-4-5-7-15(14)24-3)9-13-10-25-18-16(13)17(20)22-19(21)23-18/h4-7,9-11H,8H2,1-3H3,(H4,20,21,22,23)/b12-9+ | ||||
| InChIKey | GSEWOBPWXZKJLQ-FMIVXFBMSA-N | ||||
| PubChem Compound ID | 49795046 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 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 | ||||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [1] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
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| PDB ID: 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 | ||||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [1] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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 D Biol Crystallogr. 2010 Dec;66(Pt 12):1271-7. | ||||
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