7V6K

Crystal structure of Sortase A from Streptococcus pyogenes in complex with ML346

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)	Sortase	polymer	189	20749.5	2	UniProt (A0A4U7I1I9) Pfam (PF04203) UniProt (by SIFTS) (Q99ZN4)	Streptococcus pyogenes	Sortase A,Sortase protein SrtA
2	C, F (A, B)	5-[3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione	non-polymer		272.3	2	Chemie (5TI)
3	D, E, G (A, B)	MAGNESIUM ION	non-polymer		24.3	3	Chemie (MG)
4	H, I (A, B)	water	water		18.0	120	Chemie (HOH)

Sequence modifications

A, B: 82 - 249 (UniProt: A0A4U7I1I9)

PDB	External Database	Details
Met 61	-	initiating methionine
Gly 62	-	expression tag
Ser 63	-	expression tag
Ser 64	-	expression tag
His 65	-	expression tag
His 66	-	expression tag
His 67	-	expression tag
His 68	-	expression tag
His 69	-	expression tag
His 70	-	expression tag
Ser 71	-	expression tag
Ser 72	-	expression tag
Gly 73	-	expression tag
Leu 74	-	expression tag
Val 75	-	expression tag
Pro 76	-	expression tag
Arg 77	-	expression tag
Gly 78	-	expression tag
Ser 79	-	expression tag
His 80	-	expression tag
Met 81	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	41499.1
Non-Polymers*	Number of molecules	5
	Total formula weight	617.4
All*	Total formula weight	42116.5

*Water molecules are not included.