6U1I

Thermus thermophilus D-alanine-D-alanine ligase in complex with ADP, phosphorylated D-cycloserine, Mg2+ and K+

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D	D-alanine--D-alanine ligase	polymer	327	35789.0	4	UniProt (Q5SHZ3) Pfam (PF01820) Pfam (PF07478) In PDB	Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)	D-Ala-D-Ala ligase,D-alanylalanine synthetase
2	A, C	ADENOSINE-5'-DIPHOSPHATE	non-polymer		427.2	2	Chemie (ADP)
3	C	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG)
4	C	POTASSIUM ION	non-polymer		39.1	1	Chemie (K)
5	C	[(4R)-4-azanyl-4,5-dihydro-1,2-oxazol-3-yl] dihydrogen phosphate	non-polymer		182.1	1	Chemie (DS0)
6		water	water		18.0	365	Chemie (HOH)

Sequence modifications

A, B, C, D: 1 - 319 (UniProt: Q5SHZ3)

PDB	External Database	Details
Met -1	-	initiating methionine
Glu 0	-	expression tag
His 320	-	expression tag
His 321	-	expression tag
His 322	-	expression tag
His 323	-	expression tag
His 324	-	expression tag
His 325	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	143156.0
Non-Polymers*	Number of molecules	6
	Total formula weight	1124.2
All*	Total formula weight	144280.1

*Water molecules are not included.