3RAS

Crystal structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase (DXR) complexed with a lipophilic phosphonate 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	polymer	398	41701.0	2	UniProt (P64012) Pfam (PF02670) Pfam (PF08436) Pfam (PF13288) UniProt (by SIFTS) (P9WNS1)	Mycobacterium tuberculosis	DXP reductoisomerase, 1-deoxyxylulose-5-phosphate reductoisomerase, 2-C-methyl-D-erythritol 4-phosphate synthase
2	C, G (A, B)	NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		745.4	2	Chemie (NDP)
3	D, H (A, B)	3-(N-HYDROXYACETAMIDO)-1-(3,4-DICHLOROPHENYL)PROPYLPHOSPHONIC ACID	non-polymer		342.1	2	Chemie (FM5)
4	E, I (A, B)	[(1R)-3-[acetyl(hydroxy)amino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid	non-polymer		342.1	2	Chemie (DCV)
5	F, J (A, B)	MANGANESE (II) ION	non-polymer		54.9	2	Chemie (MN)
6	K (B)	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
7	L, M (A, B)	water	water		18.0	119	Chemie (HOH)

Sequence modifications

A, B: 2 - 389 (UniProt: P64012)

PDB	External Database	Details
Thr -8	-	expression tag
Met -7	-	expression tag
Ala -6	-	expression tag
His -5	-	expression tag
His -4	-	expression tag
His -3	-	expression tag
His -2	-	expression tag
His -1	-	expression tag
His 0	-	expression tag
Val 1	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	83401.9
Non-Polymers*	Number of molecules	9
	Total formula weight	3065.2
All*	Total formula weight	86467.2

*Water molecules are not included.