4EJ5

Crystal structure of the catalytic domain of botulinum neurotoxin BoNT/A wild-type

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Botulinum neurotoxin A light chain	polymer	445	50905.4	1	UniProt (P10845) Pfam (PF01742) UniProt (by SIFTS) (P0DPI1) In PDB	Clostridium botulinum	BoNT/A, Bontoxilysin-A, BOTOX
2	A	ZINC ION	non-polymer		65.4	1	Chemie (ZN)
3	A	1,2-ETHANEDIOL	non-polymer		62.1	3	Chemie (EDO)
4	A	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
5	A	IMIDAZOLE	non-polymer		69.1	1	Chemie (IMD)
6	A	CARBONATE ION	non-polymer		60.0	1	Chemie (CO3)
7	A	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
8		water	water		18.0	387	Chemie (HOH)

Sequence modifications

A: 1 - 425 (UniProt: P10845)

PDB	External Database	Details
Met -19	-	expression tag
Gly -18	-	expression tag
Ser -17	-	expression tag
Ser -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
Ser -9	-	expression tag
Ser -8	-	expression tag
Gly -7	-	expression tag
Leu -6	-	expression tag
Val -5	-	expression tag
Pro -4	-	expression tag
Arg -3	-	expression tag
Gly -2	-	expression tag
Ser -1	-	expression tag
His 0	-	expression tag
Ala 27	Val 27	variant

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	50905.4
Non-Polymers*	Number of molecules	8
	Total formula weight	568.9
All*	Total formula weight	51474.2

*Water molecules are not included.