8FD9
Structure of BTK kinase domain with the second-generation inhibitor acalabrutinib
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 | 271 | 31821.5 | 1 | UniProt (P35991) Pfam (PF07714) In PDB | Mus musculus (house mouse) | Agammaglobulinemia tyrosine kinase,ATK,B-cell progenitor kinase,BPK,Bruton tyrosine kinase,Kinase EMB |
2 | A | 4-[(4S)-8-amino-3-{(2S)-1-[(2E)-but-2-enoyl]pyrrolidin-2-yl}imidazo[1,5-a]pyrazin-1-yl]-N-(pyridin-2-yl)benzamide | non-polymer | 467.5 | 1 | Chemie (XQQ) | |||
3 | A | BROMIDE ION | non-polymer | 79.9 | 4 | Chemie (BR) | |||
4 | water | water | 18.0 | 267 | Chemie (HOH) |
Sequence modifications
A: 396 - 659 (UniProt: P35991)
PDB | External Database | Details |
---|---|---|
Met 395 | - | initiating methionine |
Arg 430 | Lys 430 | engineered mutation |
Met 542 | Leu 542 | engineered mutation |
Thr 543 | Ser 543 | engineered mutation |
Thr 555 | Val 555 | engineered mutation |
Lys 562 | Arg 562 | engineered mutation |
Ala 564 | Ser 564 | engineered mutation |
Ser 565 | Pro 565 | engineered mutation |
Pro 617 | Tyr 617 | engineered mutation |
His 660 | - | expression tag |
His 661 | - | expression tag |
His 662 | - | expression tag |
His 663 | - | expression tag |
His 664 | - | expression tag |
His 665 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
Polymers | Number of chains | 1 |
Total formula weight | 31821.5 | |
Non-Polymers* | Number of molecules | 5 |
Total formula weight | 787.1 | |
All* | Total formula weight | 32608.7 |