4MUS

Crystal structure of vancomycin resistance D,D-dipeptidase/D,D-pentapeptidase VanXYc D59S mutant in complex with D-Ala-D-Ala phosphinate analog

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,D-dipeptidase/D,D-carboxypeptidase	polymer	211	24766.0	2	UniProt (Q9JN36) Pfam (PF02557)	Enterococcus gallinarum	D,D-dipeptidase/D,D-carboxypeptidase VanXYc
2	C, I (A, B)	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
3	D, K (A, B)	(2R)-3-[(R)-[(1S)-1-aminoethyl](hydroxy)phosphoryl]-2-methylpropanoic acid	non-polymer		195.2	2	Chemie (2D8)
4	E, J (A, B)	(2R)-3-[(R)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]-2-methylpropanoic acid	non-polymer		195.2	2	Chemie (LY0)
5	F (A)	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
6	G (A)	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
7	H (A)	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
8	L, M (A, B)	water	water		18.0	512	Chemie (HOH)

Sequence modifications

A, B: 1 - 190 (UniProt: Q9JN36)

PDB	External Database	Details
Met -20	-	initiating methionine
Gly -19	-	expression tag
Ser -18	-	expression tag
Ser -17	-	expression tag
His -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
Ser -10	-	expression tag
Ser -9	-	expression tag
Gly -8	-	expression tag
Arg -7	-	expression tag
Glu -6	-	expression tag
Asn -5	-	expression tag
Leu -4	-	expression tag
Tyr -3	-	expression tag
Phe -2	-	expression tag
Gln -1	-	expression tag
Gly 0	-	expression tag
Ser 59	Asp 59	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	49531.9
Non-Polymers*	Number of molecules	9
	Total formula weight	1135.0
All*	Total formula weight	50666.9

*Water molecules are not included.