6XCE

Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with covalent inhibitor 53

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 type A	polymer	440	50454.9	1	UniProt (P0DPI0) Pfam (PF01742)	Clostridium botulinum	BoNT/A,Bontoxilysin-A,BOTOX,Botulinum neurotoxin type A1
2	B (A)	(3S)-3-(2,4-dichlorophenyl)-N~1~-hydroxy-N~5~-(3-sulfanylpropyl)pentanediamide	non-polymer		365.3	1	Chemie (UZM)
3	C (A)	water	water		18.0	55	Chemie (HOH)

Sequence modifications

A: 3 - 424 (UniProt: P0DPI0)

PDB	External Database	Details
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
Met 1	-	expression tag
Gln 2	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	50454.9
Non-Polymers*	Number of molecules	1
	Total formula weight	365.3
All*	Total formula weight	50820.2

*Water molecules are not included.