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 | Tyrosine-protein kinase HCK | polymer | 454 | 52000.2 | 2 | UniProt (P08631) Pfam (PF00018) Pfam (PF00017) Pfam (PF07714) In PDB | Homo sapiens (human) | Hematopoietic cell kinase, Hemopoietic cell kinase, p59-HCK/p60-HCK, p59Hck, p61Hck |
2 | 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 | A, B | CALCIUM ION | non-polymer | 40.1 | 2 | Chemie (CA) | |||
4 | A, B | CHLORIDE ION | non-polymer | 35.5 | 2 | Chemie (CL) | |||
5 | 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 |