7N5Y
Fragment-Based Drug Design of a Novel, Covalent Bruton's Tyrosine Kinase Inhibitor
Entity
Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
1 | A | Tyrosine-protein kinase BTK | polymer | 283 | 32690.5 | 1 | UniProt (Q06187) Pfam (PF07714) In PDB | Homo sapiens (Human) | Agammaglobulinemia tyrosine kinase,ATK,B-cell progenitor kinase,BPK,Bruton tyrosine kinase |
2 | A | IMIDAZOLE | non-polymer | 69.1 | 1 | Chemie (IMD) | |||
3 | A | 5-(1-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}isoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one | non-polymer | 353.4 | 1 | Chemie (0CI) | |||
4 | A | DIMETHYL SULFOXIDE | non-polymer | 78.1 | 1 | Chemie (DMS) | |||
5 | water | water | 18.0 | 218 | Chemie (HOH) |
Sequence modifications
A: 382 - 659 (UniProt: Q06187)
PDB | External Database | Details |
---|---|---|
Gly 377 | - | expression tag |
Pro 378 | - | expression tag |
Leu 379 | - | expression tag |
Pro 380 | - | expression tag |
Gly 381 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
Polymers | Number of chains | 1 |
Total formula weight | 32690.5 | |
Non-Polymers* | Number of molecules | 3 |
Total formula weight | 500.6 | |
All* | Total formula weight | 33191.1 |