4WYE

Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis complexed with a DSF fragment hit

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	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	phenyl(piperidin-4-yl)methanone	non-polymer		189.3	2	Chemie (3VW)
4	A, B	4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID	non-polymer		238.3	2	Chemie (EPE)
5	A	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
6	B	ACETONE	non-polymer		58.1	1	Chemie (ACN)
7		water	water		18.0	544	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	8
	Total formula weight	1503.5
All*	Total formula weight	98576.6

*Water molecules are not included.