4XJO

Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with an inhibitor optimized from HTS lead

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase	polymer	457	48536.5	2	UniProt (P9WQ81) Pfam (PF00202) In PDB	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	7,8-diamino-pelargonic acid aminotransferase,DAPA aminotransferase,8-diaminononanoate synthase,DANS,Diaminopelargonic acid synthase
2	A, B	PYRIDOXAL-5'-PHOSPHATE	non-polymer		247.1	2	Chemie (PLP)
3	A, B	5-[4-(3-chlorobenzoyl)piperazin-1-yl]-1H-inden-1-one	non-polymer		352.8	2	Chemie (41O)
4	A	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
5	B	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
6	B	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
7		water	water		18.0	654	Chemie (HOH)

Sequence modifications

A, B: 1 - 437 (UniProt: P9WQ81)

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	7
	Total formula weight	1393.5
All*	Total formula weight	98466.5

*Water molecules are not included.