8RVH

Structure of the binding domain of BoNT/A mutant Y1117V/H1253K in complex with the GD1a ganglioside receptor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Botulinum neurotoxin A heavy chain	polymer	444	51640.4	1	UniProt (P0DPI0) Pfam (PF07953) Pfam (PF07951)	Clostridium botulinum	HC
2	B (G)	beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-galactopyranose-(1-4)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose	branched		707.6	1	In PDB GlyTouCan (G21856LC)
3	C, D (A)	N-acetyl-alpha-neuraminic acid	non-polymer		309.3	2	Chemie (SIA)
4	E (A)	water	water		18.0	428	Chemie (HOH)

Sequence modifications

A: 876 - 1296 (UniProt: P0DPI0)

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
Val 1117	Tyr 1117	engineered mutation
Lys 1253	His 1253	engineered mutation
Gln 1297	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	51640.4
Branched	Number of molecules	1
	Total formula weight	707.6
Non-Polymers*	Number of molecules	2
	Total formula weight	618.5
All*	Total formula weight	52966.6

*Water molecules are not included.