2W2D

Crystal Structure of a Catalytically Active, Non-toxic Endopeptidase Derivative of Clostridium botulinum Toxin A

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C (A, C)	BOTULINUM NEUROTOXIN A LIGHT CHAIN	polymer	450	51510.2	2	UniProt (A5HZZ9) Pfam (PF01742) UniProt (by SIFTS) (P0DPI1)	CLOSTRIDIUM BOTULINUM	BONTOXILYSIN-A
2	B, D (B, D)	BOTULINUM NEUROTOXIN A HEAVY CHAIN	polymer	431	49544.8	2	UniProt (A5HZZ9) Pfam (PF07952) UniProt (by SIFTS) (P0DPI1)	CLOSTRIDIUM BOTULINUM	BONTOXILYSIN-A
3	E, L, P, Q (A, B, C)	SULFATE ION	non-polymer		96.1	4	Chemie (SO4)
4	F, R (A, C)	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
5	G, K, S (A, D)	CHLORIDE ION	non-polymer		35.5	3	Chemie (CL)
6	H, I, J, M, N (A, B)	GLYCEROL	non-polymer		92.1	5	Chemie (GOL)
7	O (C)	ACETATE ION	non-polymer		59.0	1	Chemie (ACT)
8	T, U, V, W (A, B, C, D)	water	water		18.0	308	Chemie (HOH)

Sequence modifications

A, C: -3 - 0 (PDB: 2W2D)
A, C: 443 - 446 (PDB: 2W2D)
A, C: 1 - 442 (UniProt: A5HZZ9)

PDB	External Database	Details
Glu 2	Pro 2	conflict
Asp 432	Arg 432	conflict

B, D: 447 - 877 (UniProt: A5HZZ9)

PDB	External Database	Details
Leu 452	Asp 452	conflict
Gln 453	Leu 453	conflict

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	202110.1
Non-Polymers*	Number of molecules	15
	Total formula weight	1140.9
All*	Total formula weight	203251.0

*Water molecules are not included.