3H21

Structural Studies of Pterin-Based Inhibitors of Dihydropteroate Synthase

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Dihydropteroate synthase	polymer	297	32883.7	2	UniProt (B1UXN2) Pfam (PF00809) UniProt (by SIFTS) (Q81VW8) In PDB	Bacillus anthracis str. A2012
2	A, B	(2R)-2-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid	non-polymer		265.2	2	Chemie (B52)
3	A, B	SULFATE ION	non-polymer		96.1	6	Chemie (SO4)
4		water	water		18.0	82	Chemie (HOH)

Sequence modifications

A, B: 1 - 277 (UniProt: B1UXN2)

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

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	65767.5
Non-Polymers*	Number of molecules	8
	Total formula weight	1106.8
All*	Total formula weight	66874.3

*Water molecules are not included.