4AD6

Synthesis and SAR of guanine based analogues for HPPK inhibitors

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)	2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase	polymer	161	18304.1	2	UniProt (A0A0H3JKY1) Pfam (PF01288)	Staphylococcus aureus
2	C, D (A, B)	7-(2-HYDROXYETHYL)-8-MERCAPTOGUANINE	non-polymer		227.2	2	Chemie (GSY)
3	E, F (A, B)	water	water		18.0	167	Chemie (HOH)

Sequence modifications

A, B: 1 - 158 (UniProt: A0A0H3JKY1)

PDB	External Database	Details
Gly -2	-	expression tag
Ser -1	-	expression tag
His 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	36608.2
Non-Polymers*	Number of molecules	2
	Total formula weight	454.5
All*	Total formula weight	37062.7

*Water molecules are not included.