4JLM

Human dCK C4S-S74E mutant in complex with UDP and the F2.3.1 inhibitor (2-[({5-ETHYL-2-[3-(2-FLUOROETHOXY)-4-METHOXYPHENYL]-1,3-THIAZOL-4-YL}METHYL)SULFANYL]PYRIMIDINE-4,6-DIAMINE)

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)	Deoxycytidine kinase	polymer	280	32701.6	2	UniProt (P27707) Pfam (PF01712)	Homo sapiens (human)	dCK
2	C, D, F (A, B)	2-[({5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine	non-polymer		435.5	3	Chemie (1NN)
3	E, G (A, B)	URIDINE-5'-DIPHOSPHATE	non-polymer		404.2	2	Chemie (UDP)
4	H, I (A, B)	water	water		18.0	115	Chemie (HOH)

Sequence modifications

A, B: 1 - 260 (UniProt: P27707)

PDB	External Database	Details
Met -19	-	expression tag
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	2
	Total formula weight	65403.3
Non-Polymers*	Number of molecules	5
	Total formula weight	2114.9
All*	Total formula weight	67518.2

*Water molecules are not included.