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

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

*Water molecules are not included.