3N8D

Crystal structure of Staphylococcus aureus VRSA-9 D-Ala:D-Ala ligase

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)	D-alanine--D-alanine ligase	polymer	364	41405.7	2	UniProt (Q5HEB7) Pfam (PF01820) Pfam (PF07478)	Staphylococcus aureus	D-alanylalanine synthetase, D-Ala-D-Ala ligase
2	C, F (A, B)	PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER	non-polymer		506.2	2	Chemie (ANP)
3	D, G (A, B)	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
4	E (A)	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
5	H, I (A, B)	water	water		18.0	272	Chemie (HOH)

Sequence modifications

A, B: 1 - 356 (UniProt: Q5HEB7)

PDB	External Database	Details
Lys 260	Gln 260	variant
Glu 283	Ala 283	variant
Leu 357	-	expression tag
Glu 358	-	expression tag
His 359	-	expression tag
His 360	-	expression tag
His 361	-	expression tag
His 362	-	expression tag
His 363	-	expression tag
His 364	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	82811.3
Non-Polymers*	Number of molecules	5
	Total formula weight	1240.0
All*	Total formula weight	84051.3

*Water molecules are not included.