4EN8

Crystal structure of HA70 (HA3) subcomponent of Clostridium botulinum type C progenitor toxin in complex with alpha 2-6-sialyllactose

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Hemagglutinin components HA-22/23/53	polymer	224	26050.9	1	UniProt (P46085) Pfam (PF03505)	Clostridium botulinum	Hemagglutinin components HA70, HA3
2	B (B)	Hemagglutinin components HA-22/23/53	polymer	420	47333.5	1	UniProt (P46085) Pfam (PF03505) Pfam (PF17993)	Clostridium botulinum	Hemagglutinin components HA70, HA3
3	C (C)	N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose	branched		633.6	1	In PDB BIRD (PRD_900066) GlyTouCan (G28868ZC)		6'-sialyl-lactose
4	D, E, F, G, H (A, B)	(4R)-2-METHYLPENTANE-2,4-DIOL	non-polymer		118.2	5	Chemie (MRD)
5	I, J (A, B)	water	water		18.0	357	Chemie (HOH)

Sequence modifications

A: 1 - 203 (UniProt: P46085)

PDB	External Database	Details
Ile -20	-	expression tag
Ser -19	-	expression tag
Glu -18	-	expression tag
Phe -17	-	expression tag
Asp -16	-	expression tag
Tyr -15	-	expression tag
Lys -14	-	expression tag
Asp -13	-	expression tag
His -12	-	expression tag
Asp -11	-	expression tag
Ile -10	-	expression tag
Asp -9	-	expression tag
Tyr -8	-	expression tag
Lys -7	-	expression tag
Asp -6	-	expression tag
Asp -5	-	expression tag
Asp -4	-	expression tag
Asp -3	-	expression tag
Lys -2	-	expression tag
Trp -1	-	expression tag
Ile 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	73384.4
Branched	Number of molecules	1
	Total formula weight	633.6
Non-Polymers*	Number of molecules	5
	Total formula weight	590.9
All*	Total formula weight	74608.8

*Water molecules are not included.