4WYA

Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with a 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, C, D (A, B, C, D)	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase	polymer	457	48536.5	4	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	E, G, H, J (A, B, C, D)	PYRIDOXAL-5'-PHOSPHATE	non-polymer		247.1	4	Chemie (PLP)
3	F, I (B, D)	5-(pyridin-2-yl)thiophene-2-carboxamide	non-polymer		204.2	2	Chemie (3VQ)
4	K, L, M, N (A, B, C, D)	water	water		18.0	114	Chemie (HOH)

Sequence modifications

A, B, C, D: 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	4
	Total formula weight	194146.1
Non-Polymers*	Number of molecules	6
	Total formula weight	1397.1
All*	Total formula weight	195543.1

*Water molecules are not included.