4LUE

Crystal Structure of HCK in complex with 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (resulting from displacement of SKF86002)

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 HCK	polymer	454	52000.2	2	UniProt (P08631) Pfam (PF00018) Pfam (PF00017) Pfam (PF07714)	Homo sapiens (human)	Hematopoietic cell kinase, Hemopoietic cell kinase, p59-HCK/p60-HCK, p59Hck, p61Hck
2	C, H (A, B)	CALCIUM ION	non-polymer		40.1	2	Chemie (CA)
3	D, J (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)
4	E, K (A, B)	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
5	F, G, I, M (A, B)	GLYCEROL	non-polymer		92.1	4	Chemie (GOL)
6	L (B)	IMIDAZOLE	non-polymer		69.1	1	Chemie (IMD)
7	N, O (A, B)	water	water		18.0	15	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	11
	Total formula weight	1553.8
All*	Total formula weight	105554.2

*Water molecules are not included.