5V8U

Small Molecule Inhibitor ABS-143 Bound to the Botulinum Neurotoxin Serotype A Light Chain

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Botulinum neurotoxin type A	polymer	444	50817.3	2	UniProt (P10845) Pfam (PF01742) UniProt (by SIFTS) (P0DPI1) In PDB	Clostridium botulinum	BoNT/A,Bontoxilysin-A,BOTOX
2	A, B	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
3	A, B	N-[3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-yl]-2-sulfanylacetamide	non-polymer		265.3	2	Chemie (90M)
4		water	water		18.0	408	Chemie (HOH)

Sequence modifications

A, B: 1 - 424 (UniProt: P10845)

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
Gln 2	Pro 2	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	101634.5
Non-Polymers*	Number of molecules	4
	Total formula weight	661.4
All*	Total formula weight	102296.0

*Water molecules are not included.