7L5O
Crystal structure of the noncovalently bonded complex of rilzabrutinib with BTK
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 | 271 | 31598.3 | 1 | UniProt (Q06187) Pfam (PF07714) | Homo sapiens (Human) | Agammaglobulinemia tyrosine kinase, ATK, B-cell progenitor kinase, BPK, Bruton tyrosine kinase |
| 2 | B (A) | (2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile | non-polymer | 665.8 | 1 | Chemie (R1L) | |||
| 3 | C (A) | DIMETHYL SULFOXIDE | non-polymer | 78.1 | 1 | Chemie (DMS) | |||
| 4 | D (A) | DI(HYDROXYETHYL)ETHER | non-polymer | 106.1 | 1 | Chemie (PEG) | |||
| 5 | E, H (A) | 1,2-ETHANEDIOL | non-polymer | 62.1 | 2 | Chemie (EDO) | |||
| 6 | F (A) | SULFATE ION | non-polymer | 96.1 | 1 | Chemie (SO4) | |||
| 7 | G (A) | ACETATE ION | non-polymer | 59.0 | 1 | Chemie (ACT) | |||
| 8 | I (A) | water | water | 18.0 | 384 | Chemie (HOH) |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 31598.3 | |
| Non-Polymers* | Number of molecules | 7 |
| Total formula weight | 1129.3 | |
| All* | Total formula weight | 32727.5 |
