7ZI2

Crystal structure of dCK C4S-S74E mutant in complex with UDP and the dCKi2 inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Deoxycytidine kinase	polymer	280	32701.6	1	UniProt (P27707) Pfam (PF01712)	Homo sapiens (human)	dCK,Deoxyadenosine kinase,Deoxyguanosine kinase
2	B (A)	URIDINE-5'-DIPHOSPHATE	non-polymer		404.2	1	Chemie (UDP)
3	C (A)	N-[3-[[4-[4,6-bis(azanyl)pyrimidin-2-yl]-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide	non-polymer		529.7	1	Chemie (J7W)
4	D (A)	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
5	E (A)	water	water		18.0	37	Chemie (HOH)

Sequence modifications

A: 1 - 260 (UniProt: P27707)

PDB	External Database	Details
Met -19	-	initiating methionine
Gly -18	-	expression tag
Ser -17	-	expression tag
Ser -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
Ser -9	-	expression tag
Ser -8	-	expression tag
Gly -7	-	expression tag
Leu -6	-	expression tag
Val -5	-	expression tag
Pro -4	-	expression tag
Arg -3	-	expression tag
Gly -2	-	expression tag
Ser -1	-	expression tag
His 0	-	expression tag
Ser 9	Cys 9	engineered mutation
Ser 45	Cys 45	engineered mutation
Ser 59	Cys 59	engineered mutation
Glu 74	Ser 74	engineered mutation
Ser 146	Cys 146	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	32701.6
Non-Polymers*	Number of molecules	3
	Total formula weight	956.8
All*	Total formula weight	33658.4

*Water molecules are not included.