4RG0
Crystal structure of BTK kinase domain complexed with 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methyl-propanenitrile
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | Tyrosine-protein kinase BTK | polymer | 283 | 32521.1 | 1 | UniProt (Q06187) Pfam (PF07714) | Homo sapiens (human) | Agammaglobulinemia tyrosine kinase, ATK, B-cell progenitor kinase, BPK, Bruton tyrosine kinase |
| 2 | B (A) | 2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl}-2-methylpropanenitrile | non-polymer | 635.7 | 1 | Chemie (3P0) | |||
| 3 | C (A) | water | water | 18.0 | 97 | Chemie (HOH) |
Sequence modifications
A: 378 - 659 (UniProt: Q06187)
| PDB | External Database | Details |
|---|---|---|
| Gly 377 | - | expression tag |
| Ala 489 | Met 489 | engineered mutation |
| Ala 492 | Arg 492 | engineered mutation |
| Ala 624 | Glu 624 | engineered mutation |
| Ala 625 | Lys 625 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 32521.1 | |
| Non-Polymers* | Number of molecules | 1 |
| Total formula weight | 635.7 | |
| All* | Total formula weight | 33156.9 |
