7DT2
Strategic design of catalytic lysine-targeting reversible covalent BCR-ABL Inhibitors
Entity
Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
1 | A, B | Tyrosine-protein kinase ABL1 | polymer | 310 | 35894.8 | 2 | UniProt (P00519) Pfam (PF07714) In PDB | Homo sapiens (Human) | Abelson murine leukemia viral oncogene homolog 1,Abelson tyrosine-protein kinase 1,Proto-oncogene c-Abl,p150 |
2 | A, B | [4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methanoyl-5-methoxy-phenyl]boronic acid | non-polymer | 444.2 | 2 | Chemie (HJ9) | |||
3 | water | water | 18.0 | 164 | Chemie (HOH) |
Sequence modifications
A, B: 229 - 510 (UniProt: P00519)
PDB | External Database | Details |
---|---|---|
Met 201 | - | initiating methionine |
Gly 202 | - | expression tag |
Ser 203 | - | expression tag |
Ser 204 | - | expression tag |
His 205 | - | expression tag |
His 206 | - | expression tag |
His 207 | - | expression tag |
His 208 | - | expression tag |
His 209 | - | expression tag |
His 210 | - | expression tag |
Ser 211 | - | expression tag |
Ser 212 | - | expression tag |
Gly 213 | - | expression tag |
Leu 214 | - | expression tag |
Val 215 | - | expression tag |
Pro 216 | - | expression tag |
Arg 217 | - | expression tag |
Gly 218 | - | expression tag |
Ser 219 | - | expression tag |
His 220 | - | expression tag |
Met 221 | - | expression tag |
Glu 222 | - | expression tag |
Asn 223 | - | expression tag |
Leu 224 | - | expression tag |
Tyr 225 | - | expression tag |
Phe 226 | - | expression tag |
Gln 227 | - | expression tag |
Ser 228 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
Polymers | Number of chains | 2 |
Total formula weight | 71789.7 | |
Non-Polymers* | Number of molecules | 2 |
Total formula weight | 888.5 | |
All* | Total formula weight | 72678.2 |