5TPB

Binding domain of BoNT/A complexed with ganglioside variant

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	51713.4	2	UniProt (P10845) Pfam (PF07953) Pfam (PF07951) UniProt (by SIFTS) (P0DPI1) In PDB	Clostridium botulinum	BoNT/A,Bontoxilysin-A,BOTOX
2	C	beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-galactopyranose	branched		383.3	1	In PDB GlyTouCan (G01534TU)
3	B	N-acetyl-alpha-neuraminic acid	non-polymer		309.3	1	Chemie (SIA)
4		water	water		18.0	111	Chemie (HOH)

Sequence modifications

A, B: 876 - 1296 (UniProt: P10845)

PDB	External Database	Details
Met 854	-	initiating methionine
Gly 855	-	expression tag
Ser 856	-	expression tag
Ser 857	-	expression tag
His 858	-	expression tag
His 859	-	expression tag
His 860	-	expression tag
His 861	-	expression tag
His 862	-	expression tag
His 863	-	expression tag
Ser 864	-	expression tag
Ser 865	-	expression tag
Gly 866	-	expression tag
Leu 867	-	expression tag
Val 868	-	expression tag
Pro 869	-	expression tag
Arg 870	-	expression tag
Gly 871	-	expression tag
Ser 872	-	expression tag
His 873	-	expression tag
Met 874	-	expression tag
Asp 875	-	expression tag
Gln 1297	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	103426.8
Branched	Number of molecules	1
	Total formula weight	383.3
Non-Polymers*	Number of molecules	1
	Total formula weight	309.3
All*	Total formula weight	104119.4

*Water molecules are not included.