4RFZ
Crystal structure of BTK kinase domain complexed with 6-(dimethylamino)-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]isoquinolin-1-one
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) | 6-(dimethylamino)-8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]isoquinolin-1(2H)-one | non-polymer | 624.7 | 1 | Chemie (3OV) | |||
| 3 | C, D (A) | DIMETHYL SULFOXIDE | non-polymer | 78.1 | 2 | Chemie (DMS) | |||
| 4 | E (A) | water | water | 18.0 | 294 | 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 | 3 |
| Total formula weight | 780.9 | |
| All* | Total formula weight | 33302.1 |
