4P8M

Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN114

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	480	52260.1	2	UniProt (P72056) Pfam (PF01565) Pfam (PF04030) UniProt (by SIFTS) (P9WJF1)	Mycobacterium tuberculosis	DprE1
2	C, G (A, B)	FLAVIN-ADENINE DINUCLEOTIDE	non-polymer		785.5	2	Chemie (FAD)
3	D, H (A, B)	3-[(4-ethoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid	non-polymer		391.3	2	Chemie (R58)
4	E (A)	(2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol	non-polymer		192.3	1	Chemie (2J3)
5	F (A)	IMIDAZOLE	non-polymer		69.1	1	Chemie (IMD)
6	I, J (A, B)	water	water		18.0	199	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
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	104520.3
Non-Polymers*	Number of molecules	6
	Total formula weight	2615.1
All*	Total formula weight	107135.4

*Water molecules are not included.