3QXG

Crystal structure of pyrophosphatase from bacteroides thetaiotaomicron complexed with calcium, a closed cap 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)	INORGANIC PYROPHOSPHATASE	polymer	243	27007.9	2	UniProt (Q8A5V9) Pfam (PF13419)	Bacteroides thetaiotaomicron
2	C, H, I, K, N (A, B)	ACETATE ION	non-polymer		59.0	5	Chemie (ACT)
3	D, E, L, M, O... (A, B)	CALCIUM ION	non-polymer		40.1	7	Chemie (CA)
4	F (A)	PHOSPHATE ION	non-polymer		95.0	1	Chemie (PO4)
5	G (A)	L(+)-TARTARIC ACID	non-polymer		150.1	1	Chemie (TLA)
6	J (A)	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
7	R, S (A, B)	water	water		18.0	525	Chemie (HOH)

Sequence modifications

A, B: 1 - 224 (UniProt: Q8A5V9)

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

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	54015.8
Non-Polymers*	Number of molecules	15
	Total formula weight	845.1
All*	Total formula weight	54860.9

*Water molecules are not included.