4KUF

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

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 (A5HZZ9) Pfam (PF01742) UniProt (by SIFTS) (P0DPI1)	Clostridium botulinum A	Botulinum neurotoxin type A, BoNT/A, Bontoxilysin-A, BOTOX
2	B (A)	ZINC ION	non-polymer		65.4	1	Chemie (ZN)
3	C, D, E, F (A)	DIMETHYL SULFOXIDE	non-polymer		78.1	4	Chemie (DMS)
4	G (A)	(2S)-2-hydroxybutanedioic acid	non-polymer		134.1	1	Chemie (LMR)
5	H (A)	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
6	I, J, K, L, M... (A)	1,2-ETHANEDIOL	non-polymer		62.1	9	Chemie (EDO)
7	R, S (A)	SODIUM ION	non-polymer		23.0	2	Chemie (NA)
8	T (A)	water	water		18.0	332	Chemie (HOH)

Sequence modifications

A: 1 - 425 (UniProt: A5HZZ9)

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
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	18
	Total formula weight	1208.7
All*	Total formula weight	52173.2

*Water molecules are not included.