3DK3

Crystal structure of mutant ABL kinase domain in complex with small molecule fragment

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Proto-oncogene tyrosine-protein kinase ABL1	polymer	293	33936.8	2	UniProt (P00520) Pfam (PF07714) In PDB	Mus musculus (mouse)	Abelson murine leukemia viral oncogene homolog 1, c-ABL, p150
2	A, B	2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide	non-polymer		374.4	2	Chemie (SX7)
3	B	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
4		water	water		18.0	294	Chemie (HOH)

Sequence modifications

A, B: 233 - 514 (UniProt: P00520)

PDB	External Database	Details
Met 230	-	expression tag
Ser 231	-	expression tag
Leu 232	-	expression tag
Phe 393	Tyr 393	engineered mutation
Pro 445	Leu 445	engineered mutation
Glu 515	-	expression tag
Gly 516	-	expression tag
His 517	-	expression tag
His 518	-	expression tag
His 519	-	expression tag
His 520	-	expression tag
His 521	-	expression tag
His 522	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	67873.5
Non-Polymers*	Number of molecules	3
	Total formula weight	844.9
All*	Total formula weight	68718.5

*Water molecules are not included.