6QXA

Structure of membrane bound pyrophosphatase from Thermotoga maritima in complex with imidodiphosphate and N-[(2-amino-6-benzothiazolyl)methyl]-1H-indole-2-carboxamide (ATC)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D (A, B, C, D)	K(+)-stimulated pyrophosphate-energized sodium pump	polymer	735	78217.1	4	UniProt (Q9S5X0) Pfam (PF03030)	Thermotoga maritima MSB8	Membrane-bound sodium-translocating pyrophosphatase,Pyrophosphate-energized inorganic pyrophosphatase,Na(+)-PPase,Tm-PPase
2	AA, E, EA, F, FA... (C, A, D, B)	MAGNESIUM ION	non-polymer		24.3	20	Chemie (MG)
3	BA, J, JA, T (C, A, D, B)	IMIDODIPHOSPHORIC ACID	non-polymer		177.0	4	Chemie (2PN)
4	K, KA, U (A, D, B)	SODIUM ION	non-polymer		23.0	3	Chemie (NA)
5	L, LA, V (A, D, B)	POTASSIUM ION	non-polymer		39.1	3	Chemie (K)
6	DA, M, N (C, A)	~{N}-[(2-azanyl-3~{H}-1,3-benzothiazol-6-yl)methyl]-1~{H}-indole-2-carboxamide	non-polymer		324.4	3	Chemie (GQB)
7	CA (C)	(4S,5S)-1,2-DITHIANE-4,5-DIOL	non-polymer		152.2	1	Chemie (D1D)
8	MA, NA, OA (A, C, D)	water	water		18.0	8	Chemie (HOH)

Sequence modifications

A, B, C, D: 2 - 726 (UniProt: Q9S5X0)

PDB	External Database	Details
Met -8	-	initiating methionine
Arg -7	-	expression tag
Gly -6	-	expression tag
Ser -5	-	expression tag
His -4	-	expression tag
His -3	-	expression tag
His -2	-	expression tag
His -1	-	expression tag
His 0	-	expression tag
His 1	-	expression tag
Leu 353	Val 353	conflict
Gly 395	Ser 395	conflict

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	312868.6
Non-Polymers*	Number of molecules	34
	Total formula weight	2505.8
All*	Total formula weight	315374.3

*Water molecules are not included.