4ELC

Crystal structure of the catalytic domain of botulinum neurotoxin BoNT/A C134 mutant with MTSEA modified Cys-165

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Botulinum neurotoxin A light chain	polymer	445	50964.4	1	UniProt (P10845) Pfam (PF01742) UniProt (by SIFTS) (P0DPI1)	Clostridium botulinum	BoNT/A, Bontoxilysin-A, BOTOX
2	B (A)	ZINC ION	non-polymer		65.4	1	Chemie (ZN)
3	C, D (A)	IMIDAZOLE	non-polymer		69.1	2	Chemie (IMD)
4	E (A)	(2S)-2-hydroxybutanedioic acid	non-polymer		134.1	1	Chemie (LMR)
5	F, K, L (A)	DIMETHYL SULFOXIDE	non-polymer		78.1	3	Chemie (DMS)
6	G, H (A)	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
7	I, J (A)	(4S)-2-METHYL-2,4-PENTANEDIOL	non-polymer		118.2	2	Chemie (MPD)
8	M, N, O (A)	LITHIUM ION	non-polymer		6.9	3	Chemie (LI)
9	P (A)	water	water		18.0	492	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
Ser 134	Cys 134	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	50964.4
Non-Polymers*	Number of molecules	14
	Total formula weight	1021.4
All*	Total formula weight	51985.8

*Water molecules are not included.