7AE6

Crystal structure of di-AMPylated HEPN(R102A) toxin

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	HEPN toxin	polymer	157	18254.6	2	UniProt (A0A0B0QJR1) Pfam (PF01934)	Aphanizomenon flos-aquae 2012/KM1/D3	HEPN toxin
2	C, D, H, I (A, B)	ADENOSINE MONOPHOSPHATE	non-polymer		347.2	4	Chemie (AMP)
3	E, F, G, J, K... (A, B)	1,2-ETHANEDIOL	non-polymer		62.1	6	Chemie (EDO)
4	M, N (A, B)	water	water		18.0	121	Chemie (HOH)

Sequence modifications

A, B: 5 - 147 (UniProt: A0A0B0QJR1)

PDB	External Database	Details
Met 1	-	initiating methionine
Thr 2	-	expression tag
Asn 3	-	expression tag
Ile 4	-	expression tag
Ala 102	Arg 99	engineered mutation
Leu 148	-	expression tag
Glu 149	-	expression tag
Ser 150	-	expression tag
Gly 151	-	expression tag
His 152	-	expression tag
His 153	-	expression tag
His 154	-	expression tag
His 155	-	expression tag
His 156	-	expression tag
His 157	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	36509.2
Non-Polymers*	Number of molecules	10
	Total formula weight	1761.3
All*	Total formula weight	38270.5

*Water molecules are not included.