9TV9

Designed variant of HigB2-HigA2 tetrameter in the bent conformation

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)	Antitoxin HigA-2	polymer	103	11431.8	2	UniProt (Q9KMA5)	Vibrio cholerae
2	C, D (C, D)	Toxin HigB-2	polymer	129	15045.1	2	UniProt (Q9KMA6)	Vibrio cholerae
3	E, G, H, K, L... (A, B, D)	1,2-ETHANEDIOL	non-polymer		62.1	6	Chemie (EDO)
4	F (B)	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
5	I, J (B)	ACETYL GROUP	non-polymer		44.1	2	Chemie (ACE)
6	N (D)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	1	Chemie (PEG) PubChem (8117)
7	O, P, Q, R (A, B, C, D)	water	water		18.0	132	Chemie (HOH)

Sequence modifications

A, B: 2 - 104 (UniProt: Q9KMA5)

PDB	External Database	Details
Asp 50	Glu 50	engineered mutation
Ser 51	Gln 51	engineered mutation
His 52	Phe 52	engineered mutation
Leu 54	Met 54	engineered mutation
Gln 58	Val 58	engineered mutation
Thr 61	Arg 61	engineered mutation
Ala 99	Ser 99	engineered mutation
Leu 100	His 100	engineered mutation

C, D: 1 - 110 (UniProt: Q9KMA6)

PDB	External Database	Details
Gly -18	-	expression tag
Ser -17	-	expression tag
Ser -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
Ser -9	-	expression tag
Ser -8	-	expression tag
Gly -7	-	expression tag
Leu -6	-	expression tag
Val -5	-	expression tag
Pro -4	-	expression tag
Arg -3	-	expression tag
Gly -2	-	expression tag
Ser -1	-	expression tag
His 0	-	expression tag
Lys 25	Arg 25	engineered mutation
His 29	Ala 29	engineered mutation
Lys 30	Glu 30	engineered mutation
Ala 32	Met 32	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	52953.8
Non-Polymers*	Number of molecules	10
	Total formula weight	662.7
All*	Total formula weight	53616.5

*Water molecules are not included.