7N18

Clostridium botulinum Neurotoxin Serotype A Light Chain Inhibited by a Chiral Hydroxamic Acid

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Botulinum neurotoxin type A	polymer	445	50965.4	2	UniProt (P0DPI1) Pfam (PF01742)	Clostridium botulinum	BoNT/A,Bontoxilysin-A,BOTOX
2	C, D (A, B)	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
3	E (B)	(3R)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide	non-polymer		243.7	1	Chemie (C7I)
4	F (B)	(3S)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide	non-polymer		243.7	1	Chemie (C8I)
5	G, H (A, B)	water	water		18.0	364	Chemie (HOH)

Sequence modifications

A, B: 1 - 425 (UniProt: P0DPI1)

PDB	External Database	Details
Met -19	-	initiating methionine
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
Glu 2	Pro 2	cloning artifact
Val 27	Ala 27	conflict

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	101930.9
Non-Polymers*	Number of molecules	4
	Total formula weight	618.2
All*	Total formula weight	102549.1

*Water molecules are not included.