4BVP

Legionella pneumophila NTPDase1 crystal form II (closed) in complex with heptamolybdate and octamolybdate

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)	ECTONUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASE I	polymer	368	41880.6	2	UniProt (Q5ZUA2) Pfam (PF01150)	LEGIONELLA PNEUMOPHILA	NTPDASE1
2	C (A)	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
3	D, V (A, B)	MOLYBDATE ION	non-polymer		159.9	2	Chemie (MOO)
4	E, G, S, W, Y (A, B)	MAGNESIUM ION	non-polymer		24.3	5	Chemie (MG)
5	F, X (A, B)	2-(N-MORPHOLINO)-ETHANESULFONIC ACID	non-polymer		195.2	2	Chemie (MES)
6	BA, DA, FA, H, IA... (B, A)	GLYCEROL	non-polymer		92.1	7	Chemie (GOL)
7	AA, CA, I, K (B, A)	bis(mu2-oxo)-octaoxo-dimolybdenum (VI)	non-polymer		351.9	4	Chemie (M27)
8	GA, J, L, O (B, A)	1,2-ETHANEDIOL	non-polymer		62.1	4	Chemie (EDO)
9	EA, M (B, A)	TETRAKIS-(MU-OXO)-DECA-OXO-TRIMOLYBDENUM	non-polymer		511.8	2	Chemie (6LL)
10	HA, P (B, A)	bis(mu4-oxo)-bis(mu3-oxo)-octakis(mu2-oxo)-dodecaoxo-heptamolybdenum (VI)	non-polymer		1055.6	2	Chemie (MO7)
11	Q, T (A, B)	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
12	R, U (A, B)	bis(mu4-oxo)-tetrakis(mu3-oxo)-hexakis(mu2-oxo)-hexadecaoxo-octamolybdenum (VI)	non-polymer		1215.5	2	Chemie (8M0)
13	JA, KA (A, B)	water	water		18.0	451	Chemie (HOH)

Sequence modifications

A, B: 35 - 393 (UniProt: Q5ZUA2)

PDB	External Database	Details
Met 34	-	expression tag
Leu 394	-	expression tag
Glu 395	-	expression tag
His 396	-	expression tag
His 397	-	expression tag
His 398	-	expression tag
His 399	-	expression tag
His 400	-	expression tag
His 401	-	expression tag
Asp 137	Glu 137	conflict
Val 149	Ala 149	conflict

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	83761.2
Non-Polymers*	Number of molecules	33
	Total formula weight	8792.0
All*	Total formula weight	92553.1

*Water molecules are not included.