5TE2

Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with a mechanism-based inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (B, A)	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, F (B, A)	[5-hydroxy-4-({[6-(3-hydroxypropyl)-4-oxo-1,4-dihydropyridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate	non-polymer		399.3	2	Chemie (7B9)
3	D (B)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	1	Chemie (PEG)
4	E (B)	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
5	G (A)	TRIETHYLENE GLYCOL	non-polymer		150.2	1	Chemie (PGE)
6	H, I (B, A)	water	water		18.0	447	Chemie (HOH)

Sequence modifications

B, A: 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	5
	Total formula weight	1117.0
All*	Total formula weight	98190.1

*Water molecules are not included.