8S65

1-deoxy-D-xylulose 5-phosphate reductoisomerase (DXR) as target for anti Toxoplasma gondii compounds: crystal structure, biochemical characterization and biological evaluation of inhibitors

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)	1-deoxy-D-xylulose-5-phosphate reductoisomerase	polymer	472	51887.7	2	UniProt (S8ESX0) Pfam (PF02670) Pfam (PF08436) Pfam (PF13288)	Toxoplasma gondii
2	C, I (A, B)	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	2	Chemie (NAP)
3	D, J (A, B)	3-[FORMYL(HYDROXY)AMINO]PROPYLPHOSPHONIC ACID	non-polymer		183.1	2	Chemie (FOM)
4	E, K (A, B)	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
5	F, G, H, L (A, B)	MAGNESIUM ION	non-polymer		24.3	4	Chemie (MG)
6	M, N (A, B)	water	water		18.0	9	Chemie (HOH)

Sequence modifications

A, B: 23 - 472 (UniProt: S8ESX0)

PDB	External Database	Details
Met 1	-	initiating methionine
Gly 2	-	expression tag
His 3	-	expression tag
His 4	-	expression tag
His 5	-	expression tag
His 6	-	expression tag
His 7	-	expression tag
His 8	-	expression tag
His 9	-	expression tag
His 10	-	expression tag
His 11	-	expression tag
His 12	-	expression tag
Ser 13	-	expression tag
Ser 14	-	expression tag
Gly 15	-	expression tag
His 16	-	expression tag
Ile 17	-	expression tag
Glu 18	-	expression tag
Gly 19	-	expression tag
Arg 20	-	expression tag
His 21	-	expression tag
Met 22	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	103775.3
Non-Polymers*	Number of molecules	10
	Total formula weight	2021.1
All*	Total formula weight	105796.5

*Water molecules are not included.