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
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | Dihydrofolate reducatase | polymer | 186 | 21349.5 | 1 | UniProt (P00374) Pfam (PF00186) | Homo sapiens (human) | |
| 2 | B (A) | NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | non-polymer | 745.4 | 1 | Chemie (NDP) | |||
| 3 | C (A) | (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 | non-polymer | 507.5 | 1 | Chemie (3TU) | |||
| 4 | D, E, F (A) | SULFATE ION | non-polymer | 96.1 | 3 | Chemie (SO4) | |||
| 5 | G (A) | water | water | 18.0 | 187 | Chemie (HOH) |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 21349.5 | |
| Non-Polymers* | Number of molecules | 5 |
| Total formula weight | 1541.1 | |
| All* | Total formula weight | 22890.7 |
