4GAE

Crystal structure of plasmodium dxr in complex with a pyridine-containing inhibitor

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, apicoplast	polymer	426	48538.8	2	UniProt (O96693) Pfam (PF02670) Pfam (PF08436) Pfam (PF13288)	Plasmodium falciparum	1-deoxyxylulose-5-phosphate reductoisomerase, DOXP reductoisomerase, DXP reductoisomerase
2	C, J (A, B)	NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		745.4	2	Chemie (NDP)
3	D, K (A, B)	[(1R)-3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]phosphonic acid	non-polymer		274.2	2	Chemie (FOB)
4	E, L (A, B)	[(1S)-3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]phosphonic acid	non-polymer		274.2	2	Chemie (FOQ)
5	F, M, N, O (A, B)	MANGANESE (II) ION	non-polymer		54.9	4	Chemie (MN)
6	G (A)	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
7	H, P (A, B)	ACETATE ION	non-polymer		59.0	2	Chemie (ACT)
8	I, Q, R (A, B)	1,2-ETHANEDIOL	non-polymer		62.1	3	Chemie (EDO)
9	S, T (A, B)	water	water		18.0	138	Chemie (HOH)

Sequence modifications

A, B: 75 - 488 (UniProt: O96693)

PDB	External Database	Details
Met 63	-	expression tag
Arg 64	-	expression tag
Gly 65	-	expression tag
Ser 66	-	expression tag
His 67	-	expression tag
His 68	-	expression tag
His 69	-	expression tag
His 70	-	expression tag
His 71	-	expression tag
His 72	-	expression tag
Gly 73	-	expression tag
Ser 74	-	expression tag
Ile 247	Leu 247	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	97077.7
Non-Polymers*	Number of molecules	16
	Total formula weight	3147.2
All*	Total formula weight	100224.9

*Water molecules are not included.