6FCJ
Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations
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 | 229 | 25713.8 | 1 | UniProt (P07900) Pfam (PF13589) In PDB | Homo sapiens (Human) | Heat shock 86 kDa,HSP86,Lipopolysaccharide-associated protein 2,LPS-associated protein 2,Renal carcinoma antigen NY-REN-38 |
| 2 | A | 4-[2-(2-chlorophenyl)pyrazol-3-yl]benzene-1,3-diol | non-polymer | 286.7 | 1 | Chemie (D4W) | |||
| 3 | water | water | 18.0 | 39 | Chemie (HOH) |
Sequence modifications
A: 9 - 236 (UniProt: P07900)
| PDB | External Database | Details |
|---|---|---|
| Gly 8 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 25713.8 | |
| Non-Polymers* | Number of molecules | 1 |
| Total formula weight | 286.7 | |
| All* | Total formula weight | 26000.5 |
