3GHC
Design, Synthesis, and X-ray Crystal Structure of Classical and Nonclassical 2-amino-4-oxo-5-substituted-6-thieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors and as potential antitumor agenst
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 reductase | polymer | 186 | 21281.4 | 1 | UniProt (P00374) Pfam (PF00186) | Homo sapiens (human) | |
| 2 | B (A) | N-({4-[(2-amino-6-ethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid | non-polymer | 476.5 | 1 | Chemie (GHC) | |||
| 3 | C (A) | NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | non-polymer | 745.4 | 1 | Chemie (NDP) | |||
| 4 | D, E, F (A) | SULFATE ION | non-polymer | 96.1 | 3 | Chemie (SO4) | |||
| 5 | G (A) | water | water | 18.0 | 341 | Chemie (HOH) |
Sequence modifications
A: 1 - 186 (UniProt: P00374)
| PDB | External Database | Details |
|---|---|---|
| Ser 35 | Gln 36 | engineered mutation |
| Ser 64 | Asn 65 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 21281.4 | |
| Non-Polymers* | Number of molecules | 5 |
| Total formula weight | 1510.1 | |
| All* | Total formula weight | 22791.6 |
