3QU7

Crystal structure of pyrophosphatase from bacteroides thetaiotaomicron, asp13asn mutant complexed with calcium and phosphate

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	27006.9	2	UniProt (Q8A5V9) Pfam (PF13419)	Bacteroides thetaiotaomicron
2	C (A)	PHOSPHATE ION	non-polymer		95.0	1	Chemie (PO4)
3	D, F, H, I (A, B)	CALCIUM ION	non-polymer		40.1	4	Chemie (CA)
4	E, G (A)	ACETATE ION	non-polymer		59.0	2	Chemie (ACT)
5	J, K (A, B)	water	water		18.0	275	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
Asn 13	Asp 13	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	54013.8
Non-Polymers*	Number of molecules	7
	Total formula weight	373.4
All*	Total formula weight	54387.2

*Water molecules are not included.