4QD2

Molecular basis for disruption of E-cadherin adhesion by botulinum neurotoxin A complex

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C, F, H (D, C, I, H)	Hemagglutinin component HA33	polymer	296	34081.7	4	UniProt (A5HZZ6) Pfam (PF14200)	Clostridium botulinum	Hemagglutinin component of the neurotoxin complex
2	B, G (B, G)	Hemagglutinin component HA17	polymer	147	17069.2	2	UniProt (A5HZZ5) Pfam (PF05588)	Clostridium botulinum	Hemagglutinin component of the neurotoxin complex
3	D, I (A, F)	Hemagglutinin component HA70	polymer	254	28846.9	2	UniProt (A5HZZ4) Pfam (PF17993)	Clostridium botulinum	Hemagglutinin component of the neurotoxin complex
4	E, J (E, J)	Cadherin-1	polymer	213	23260.9	2	UniProt (P09803) Pfam (PF00028)	Mus musculus (mouse)	ARC-1, Epithelial cadherin, E-cadherin, Uvomorulin, E-Cad/CTF1, E-Cad/CTF2, E-Cad/CTF3
5	K, L, M, N, O... (E, J)	CALCIUM ION	non-polymer		40.1	6	Chemie (CA)
6	Q, R, S, T, U... (D, B, C, A, E...)	water	water		18.0	402	Chemie (HOH)

Sequence modifications

D, C, I, H: 2 - 293 (UniProt: A5HZZ6)

PDB	External Database	Details
Pro 294	-	expression tag
Gly 295	-	expression tag
Ser 296	-	expression tag
Ala 297	-	expression tag

B, G: 2 - 146 (UniProt: A5HZZ5)

PDB	External Database	Details
Gly 0	-	expression tag
Pro 1	-	expression tag

A, F: 378 - 626 (UniProt: A5HZZ4)

PDB	External Database	Details
Gly 373	-	expression tag
Pro 374	-	expression tag
Leu 375	-	expression tag
Gly 376	-	expression tag
Ser 377	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	10
	Total formula weight	274680.6
Non-Polymers*	Number of molecules	6
	Total formula weight	240.5
All*	Total formula weight	274921.1

*Water molecules are not included.