3UWO

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 (A, B)	Thymidylate kinase	polymer	220	24086.4	2	UniProt (Q9HZN8) Pfam (PF02223)	Pseudomonas aeruginosa	dTMP kinase
2	C, D (A, B)	3-(1-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)benzamide	non-polymer		268.3	2	Chemie (0DJ)
3	E, F (A, B)	water	water		18.0	199	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
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	48172.8
Non-Polymers*	Number of molecules	2
	Total formula weight	536.5
All*	Total formula weight	48709.3

*Water molecules are not included.