4OTR
Crystal structure of BTK kinase domain complexed with 6-cyclopropyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridyl]amino]-1-methyl-6-oxo-3-pyridyl]-2-(hydroxymethyl)phenyl]-8-fluoro-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 | Tyrosine-protein kinase BTK | polymer | 283 | 32521.1 | 1 | UniProt (Q06187) Pfam (PF07714) In PDB | Homo sapiens (human) | Agammaglobulinemia tyrosine kinase, ATK, B-cell progenitor kinase, BPK, Bruton tyrosine kinase |
2 | A | 6-cyclopropyl-2-[3-(5-{[5-(4-ethylpiperazin-1-yl)pyridin-2-yl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1(2H)-one | non-polymer | 620.7 | 1 | Chemie (2V3) | |||
3 | A | DIMETHYL SULFOXIDE | non-polymer | 78.1 | 2 | Chemie (DMS) | |||
4 | water | water | 18.0 | 200 | 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 | 777.0 | |
All* | Total formula weight | 33298.1 |