4KS6

Crystal structure of the catalytic domain of botulinum neurotoxin BoNT/A C134S mutant with covalent inhibitor that modifies Cys-165 causing disorder in 166-174 stretch

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 A light chain	polymer	445	50889.3	1	UniProt (A5HZZ9) Pfam (PF01742) UniProt (by SIFTS) (P0DPI1) In PDB	Clostridium botulinum A	Botulinum neurotoxin type A, BoNT/A, Bontoxilysin-A, BOTOX
2	B	Peptide inhibitor MPT-DPP-DAR-G-DPN-NH2	polymer	6	551.7	1	BIRD (PRD_001078)	synthetic construct
3	A	ZINC ION	non-polymer		65.4	1	Chemie (ZN)
4	A	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
5	A	GLYCEROL	non-polymer		92.1	3	Chemie (GOL)
6	A	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	1	Chemie (PEG)
7	A	S-1,2-PROPANEDIOL	non-polymer		76.1	2	Chemie (PGO)
8	A	1,2-ETHANEDIOL	non-polymer		62.1	3	Chemie (EDO)
9		water	water		18.0	374	Chemie (HOH)

Sequence modifications

A: 1 - 425 (UniProt: A5HZZ9)

PDB	External Database	Details
Met -19	-	expression tag
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
Ser 134	Cys 134	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	51441.0
Non-Polymers*	Number of molecules	11
	Total formula weight	882.3
All*	Total formula weight	52323.2

*Water molecules are not included.