3VS2
Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 7-[cis-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
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 HCK | polymer | 454 | 52000.2 | 2 | UniProt (P08631) Pfam (PF00018) Pfam (PF00017) Pfam (PF07714) | Homo sapiens (human) | Hematopoietic cell kinase, Hemopoietic cell kinase, p59-HCK/p60-HCK, p59Hck, p61Hck |
| 2 | C, G (A, B) | 7-[cis-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine | non-polymer | 482.6 | 2 | Chemie (VSB) | |||
| 3 | D, F (A, B) | CALCIUM ION | non-polymer | 40.1 | 2 | Chemie (CA) | |||
| 4 | E, H (A, B) | CHLORIDE ION | non-polymer | 35.5 | 2 | Chemie (CL) | |||
| 5 | I, J (A, B) | water | water | 18.0 | 122 | Chemie (HOH) |
Sequence modifications
A, B: 86 - 531 (UniProt: P08631)
| PDB | External Database | Details |
|---|---|---|
| Gly 78 | - | expression tag |
| Ala 79 | - | expression tag |
| Met 80 | - | expression tag |
| Gly 81 | - | expression tag |
| Ser 82 | - | expression tag |
| Gly 83 | - | expression tag |
| Ile 84 | - | expression tag |
| Arg 85 | - | expression tag |
| Glu 528 | Gln 523 | engineered mutation |
| Glu 529 | Gln 524 | engineered mutation |
| Ile 530 | Gln 525 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 104000.5 | |
| Non-Polymers* | Number of molecules | 6 |
| Total formula weight | 1116.3 | |
| All* | Total formula weight | 105116.8 |
