3VS3

Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

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 HCK	polymer	454	52000.2	2	UniProt (P08631) Pfam (PF00018) Pfam (PF00017) Pfam (PF07714) In PDB	Homo sapiens (human)	Hematopoietic cell kinase, Hemopoietic cell kinase, p59-HCK/p60-HCK, p59Hck, p61Hck
2	A, B	7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine	non-polymer		482.6	2	Chemie (VSE)
3	A, B	CALCIUM ION	non-polymer		40.1	2	Chemie (CA)
4	A, B	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
5		water	water		18.0	336	Chemie (HOH)

Sequence modifications

A, B: 86 - 531 (UniProt: P08631)

PDB	External Database	Details
Gly 78	-	expression tag
Ala 79	-	expression tag
Met 80	-	expression tag
Gly 81	-	expression tag
Ser 82	-	expression tag
Gly 83	-	expression tag
Ile 84	-	expression tag
Arg 85	-	expression tag
Glu 528	Gln 523	engineered mutation
Glu 529	Gln 524	engineered mutation
Ile 530	Gln 525	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	104000.5
Non-Polymers*	Number of molecules	6
	Total formula weight	1116.3
All*	Total formula weight	105116.8

*Water molecules are not included.