3QIY

Crystal Structure of BoNT/A LC complexed with Hydroxamate-based Inhibitor PT-1

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Botulinum neurotoxin type A	polymer	430	49375.7	1	UniProt (A5HZZ9) In PDB	Clostridium botulinum	BoNT/A, Bontoxilysin-A, BOTOX
2	A	ZINC ION	non-polymer		65.4	1	Chemie (ZN)
3	A	4-[bis(4-chlorobenzyl)amino]-N-hydroxybutanamide	non-polymer		367.3	1	Chemie (QI1)
4	A	1,2-ETHANEDIOL	non-polymer		62.1	2	Chemie (EDO)
5		water	water		18.0	21	Chemie (HOH)

Sequence modifications

A: 3 - 424 (UniProt: A5HZZ9)

PDB	External Database	Details
Met 1	-	expression tag
Gly 2	-	expression tag
His 425	-	expression tag
His 426	-	expression tag
His 427	-	expression tag
His 428	-	expression tag
His 429	-	expression tag
His 430	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	49375.7
Non-Polymers*	Number of molecules	4
	Total formula weight	556.8
All*	Total formula weight	49932.5

*Water molecules are not included.