4FCQ
Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A | Heat shock protein HSP 90-alpha | polymer | 236 | 26601.8 | 1 | UniProt (P07900) Pfam (PF13589) In PDB | Homo sapiens (human) | Heat shock 86 kDa, HSP 86, HSP86, Renal carcinoma antigen NY-REN-38 |
| 2 | A | 4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile | non-polymer | 294.4 | 1 | Chemie (2N6) | |||
| 3 | water | water | 18.0 | 136 | Chemie (HOH) |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 26601.8 | |
| Non-Polymers* | Number of molecules | 1 |
| Total formula weight | 294.4 | |
| All* | Total formula weight | 26896.1 |
