4P8H

Crystal structure of M. tuberculosis DprE1 in complex with the nitro-benzothiazole 6a

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)	Probable decaprenylphosphoryl-beta-D-ribose oxidase	polymer	481	52391.3	2	UniProt (P72056) Pfam (PF01565) Pfam (PF04030) UniProt (by SIFTS) (P9WJF1)	Mycobacterium tuberculosis	dprE1
2	C, E (A, B)	FLAVIN-ADENINE DINUCLEOTIDE	non-polymer		785.5	2	Chemie (FAD)
3	D, F (A, B)	{(4S)-2-[7-(hydroxyamino)-6-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl}(pyrrolidin-1-yl)methanone	non-polymer		414.4	2	Chemie (O95)
4	G, H (A, B)	water	water		18.0	18	Chemie (HOH)

Sequence modifications

A, B: 1 - 461 (UniProt: P72056)

PDB	External Database	Details
Met -19	-	expression tag
Gly -18	-	expression tag
Ser -17	-	expression tag
Ser -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
Ser -9	-	expression tag
Ser -8	-	expression tag
Gly -7	-	expression tag
Leu -6	-	expression tag
Val -5	-	expression tag
Pro -4	-	expression tag
Arg -3	-	expression tag
Gly -2	-	expression tag
Ser -1	-	expression tag
His 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	104782.7
Non-Polymers*	Number of molecules	4
	Total formula weight	2399.9
All*	Total formula weight	107182.6

*Water molecules are not included.