2I8C

Allosteric inhibition of Staphylococcus aureus D-alanine:D-alanine ligase revealed by crystallographic studies

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	D-alanine-D-alanine ligase	polymer	364	41348.6	2	UniProt (Q5HEB7) Pfam (PF01820) Pfam (PF07478) In PDB	Staphylococcus aureus subsp. aureus	D-alanylalanine synthetase, D-Ala-D-Ala ligase
2	A, B	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
3	A, B	ADENOSINE-5'-DIPHOSPHATE	non-polymer		427.2	2	Chemie (ADP)
4	B	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)

Sequence modifications

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

PDB	External Database	Details
Arg 357	-	cloning artifact
Ser 358	-	cloning artifact
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	82697.2
Non-Polymers*	Number of molecules	5
	Total formula weight	1070.8
All*	Total formula weight	83768.0

*Water molecules are not included.