3UWK

Structure Guided Development of Novel Thymidine Mimetics targeting Pseudomonas aeruginosa Thymidylate Kinase: from Hit to Lead Generation

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Thymidylate kinase	polymer	232	25451.8	2	UniProt (Q9HZN8) Pfam (PF02223) In PDB	Pseudomonas aeruginosa	dTMP kinase
2	A, B	1-methyl-6-phenyl-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one	non-polymer		225.2	2	Chemie (0DF)
3	A	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
4		water	water		18.0	99	Chemie (HOH)

Sequence modifications

A, B: 1 - 210 (UniProt: Q9HZN8)

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
Gly 211	-	expression tag
Ser 212	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	50903.7
Non-Polymers*	Number of molecules	3
	Total formula weight	474.8
All*	Total formula weight	51378.5

*Water molecules are not included.