5KGT

Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with an inhibitor optimized from HTS lead: 1-[4-[4-(3-chlorophenyl)carbonylpiperidin-1-yl]phenyl]ethanone

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)	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase	polymer	457	48536.5	2	UniProt (P0A4X7) Pfam (PF00202)	Mycobacterium bovis (strain ATCC BAA-935 / AF2122/97)	7,8-diamino-pelargonic acid aminotransferase,DAPA aminotransferase,8-diaminononanoate synthase,DANS,Diaminopelargonic acid synthase
2	C, E (A, B)	PYRIDOXAL-5'-PHOSPHATE	non-polymer		247.1	2	Chemie (PLP)
3	D (B)	1-[4-[4-(3-chlorophenyl)carbonylpiperidin-1-yl]phenyl]ethanone	non-polymer		341.8	1	Chemie (6SQ)
4	F, G (A, B)	water	water		18.0	271	Chemie (HOH)

Sequence modifications

A, B: 1 - 437 (UniProt: P0A4X7)

PDB	External Database	Details
Met -19	-	initiating methionine
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	97073.0
Non-Polymers*	Number of molecules	3
	Total formula weight	836.1
All*	Total formula weight	97909.2

*Water molecules are not included.