6ELN
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | Heat shock protein HSP 90-alpha | polymer | 207 | 23134.2 | 1 | UniProt (P07900) Pfam (PF13589) | Homo sapiens (Human) | Heat shock 86 kDa,HSP86,Lipopolysaccharide-associated protein 2,LPS-associated protein 2,Renal carcinoma antigen NY-REN-38 |
| 2 | B (A) | 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol | non-polymer | 296.3 | 1 | Chemie (P4A) | |||
| 3 | C, D (A) | SULFATE ION | non-polymer | 96.1 | 2 | Chemie (SO4) | |||
| 4 | E (A) | water | water | 18.0 | 299 | Chemie (HOH) |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 23134.2 | |
| Non-Polymers* | Number of molecules | 3 |
| Total formula weight | 488.4 | |
| All* | Total formula weight | 23622.7 |
