4XJL

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

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 (P9WQ81) Pfam (PF00202)	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	7,8-diamino-pelargonic acid aminotransferase,DAPA aminotransferase,8-diaminononanoate synthase,DANS,Diaminopelargonic acid synthase
2	C (A)	TRIETHYLENE GLYCOL	non-polymer		150.2	1	Chemie (PGE)
3	D, H (A, B)	PYRIDOXAL-5'-PHOSPHATE	non-polymer		247.1	2	Chemie (PLP)
4	E, F (B)	N-(1,2,3-benzothiadiazol-5-yl)-4-phenylpiperazine-1-carboxamide	non-polymer		339.4	2	Chemie (41F)
5	G (B)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	1	Chemie (PEG)
6	I, J (A, B)	water	water		18.0	256	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	6
	Total formula weight	1429.4
All*	Total formula weight	98502.4

*Water molecules are not included.