3PYY

Discovery and Characterization of a Cell-Permeable, Small-molecule c-Abl Kinase Activator that Binds to the Myristoyl Binding Site

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Tyrosine-protein kinase ABL1	polymer	298	34708.6	2	UniProt (P00519) Pfam (PF07714)	Homo sapiens (human)	Abelson murine leukemia viral oncogene homolog 1,Abelson tyrosine-protein kinase 1,Proto-oncogene c-Abl,p150
2	C, D, G (A, B)	SULFATE ION	non-polymer		96.1	3	Chemie (SO4)
3	E, H (A, B)	4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE	non-polymer		493.6	2	Chemie (STI)
4	F, K (A, B)	(5R)-5-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]imidazolidine-2,4-dione	non-polymer		336.3	2	Chemie (3YY)
5	I (B)	NONAETHYLENE GLYCOL	non-polymer		414.5	1	Chemie (2PE)
6	J (B)	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
7	L, M (A, B)	water	water		18.0	215	Chemie (HOH)

Sequence modifications

A, B: 248 - 531 (UniProt: P00519)

PDB	External Database	Details
Met 234	-	expression tag
His 235	-	expression tag
His 236	-	expression tag
His 237	-	expression tag
His 238	-	expression tag
His 239	-	expression tag
His 240	-	expression tag
Glu 241	-	expression tag
Asn 242	-	expression tag
Leu 243	-	expression tag
Tyr 244	-	expression tag
Phe 245	-	expression tag
Gln 246	-	expression tag
Gly 247	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	69417.1
Non-Polymers*	Number of molecules	9
	Total formula weight	2454.6
All*	Total formula weight	71871.7

*Water molecules are not included.