6BL8
Predicting the Conformational Variability of Abl Tyrosine Kinase Using Molecular Dynamics Simulations and Markov State Models
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B (A, B) | Tyrosine-protein kinase ABL1 | polymer | 272 | 31461.0 | 2 | UniProt (P00519) Pfam (PF07714) | Homo sapiens (Human) | Abelson murine leukemia viral oncogene homolog 1, Abelson tyrosine-protein kinase 1, Proto-oncogene c-Abl, p150 |
| 2 | C, E (A, B) | PURVALANOL B | non-polymer | 432.9 | 2 | Chemie (PVB) | |||
| 3 | D, F, G (A, B) | SULFATE ION | non-polymer | 96.1 | 3 | Chemie (SO4) | |||
| 4 | H, I (A, B) | water | water | 18.0 | 262 | Chemie (HOH) |
Sequence modifications
A, B: 233 - 504 (UniProt: P00519)
| PDB | External Database | Details |
|---|---|---|
| Ser 336 | Asn 336 | conflict |
| Phe 393 | Tyr 393 | conflict |
| Pro 445 | Leu 445 | conflict |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 62922.0 | |
| Non-Polymers* | Number of molecules | 5 |
| Total formula weight | 1154.0 | |
| All* | Total formula weight | 64076.0 |
