3W1V

Crystal Structure of Capsular Polysaccharide Synthesizing Enzyme CapE from Staphylococcus aureus in complex with inihibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Capsular polysaccharide synthesis enzyme Cap8E	polymer	363	40956.5	2	UniProt (Q7A2Y4) Pfam (PF02719) Pfam (PF08485) UniProt (by SIFTS) (A0A0H3JPH0) In PDB	Staphylococcus aureus
2	A, B	SULFATE ION	non-polymer		96.1	14	Chemie (SO4)
3	A	4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID	non-polymer		238.3	1	Chemie (EPE)
4	A, B	[(2R,3S,4R,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,4-bis(oxidanyl)oxan-2-yl]methylimino-azanylidene-azanium	non-polymer		633.4	2	Chemie (UDZ)
5	B	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
6		water	water		18.0	385	Chemie (HOH)

Sequence modifications

A, B: 2 - 342 (UniProt: Q7A2Y4)

PDB	External Database	Details
Met -20	-	expression tag
Asn -19	-	expression tag
His -18	-	expression tag
Lys -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
Leu -7	-	expression tag
Val -6	-	expression tag
Pro -5	-	expression tag
Arg -4	-	expression tag
Gly -3	-	expression tag
Ser -2	-	expression tag
Ala -1	-	expression tag
Met 0	-	expression tag
Gly 1	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	81913.0
Non-Polymers*	Number of molecules	18
	Total formula weight	2872.9
All*	Total formula weight	84786.0

*Water molecules are not included.