5CUU

Crystal structure of Trypanosoma cruzi Vacuolar Soluble Pyrophosphatases in complex with bisphosphonate inhibitor BPH-1260

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)	Acidocalcisomal pyrophosphatase	polymer	414	47914.9	2	UniProt (Q4JH30) Pfam (PF00719)	Trypanosoma cruzi
2	C, D, G (A, B)	D-MALATE	non-polymer		134.1	3	Chemie (MLT)
3	E, H (A, B)	1-butyl-3-(2-hydroxy-2,2-diphosphonoethyl)-1H-imidazol-3-ium	non-polymer		329.2	2	Chemie (4GA)
4	F, I (A, B)	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG)
5	J, K (A, B)	water	water		18.0	121	Chemie (HOH)

Sequence modifications

A, B: 32 - 410 (UniProt: Q4JH30)

PDB	External Database	Details
Met 1	-	initiating methionine
Ser 2	-	expression tag
Glu 3	-	expression tag
Asn 4	-	expression tag
Lys 5	-	expression tag
Ala 6	-	expression tag
Thr 7	-	expression tag
Leu 8	-	expression tag
Met 9	-	expression tag
Glu 10	-	expression tag
Gly 11	-	expression tag
Met 12	-	expression tag
Thr 13	-	expression tag
Glu 14	-	expression tag
Lys 15	-	expression tag
Thr 16	-	expression tag
Leu 17	-	expression tag
His 18	-	expression tag
Ser 19	-	expression tag
Pro 20	-	expression tag
Asn 21	-	expression tag
Thr 22	-	expression tag
Met 23	-	expression tag
Ala 24	-	expression tag
Glu 25	-	expression tag
Val 26	-	expression tag
Ala 27	-	expression tag
Ser 28	-	expression tag
Leu 29	-	expression tag
His 30	-	expression tag
Val 31	-	expression tag
Lys 411	-	expression tag
Glu 412	-	expression tag
Glu 413	-	expression tag
Val 414	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	95829.8
Non-Polymers*	Number of molecules	7
	Total formula weight	1109.3
All*	Total formula weight	96939.1

*Water molecules are not included.