5U9D
Discovery of a potent BTK inhibitor with a novel binding mode using parallel selections with a DNA-encoded chemical library
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 | 31598.3 | 1 | UniProt (Q06187) Pfam (PF07714) In PDB | Homo sapiens (Human) | Agammaglobulinemia tyrosine kinase,ATK,B-cell progenitor kinase,BPK,Bruton tyrosine kinase |
| 2 | A | (R)-N-methyl-2-(3-((quinoxalin-6-ylamino)methyl)furan-2-carbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide | non-polymer | 480.5 | 1 | Chemie (83P) | |||
| 3 | A | 1,2-ETHANEDIOL | non-polymer | 62.1 | 3 | Chemie (EDO) | |||
| 4 | A | DI(HYDROXYETHYL)ETHER | non-polymer | 106.1 | 2 | Chemie (PEG) | |||
| 5 | water | water | 18.0 | 338 | Chemie (HOH) |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 31598.3 | |
| Non-Polymers* | Number of molecules | 6 |
| Total formula weight | 879.0 | |
| All* | Total formula weight | 32477.2 |
