9MY5

Structure of the BasE mutant V336A, an NRPS adenylation domain in the acinetobactin biosynthetic pathway bound to 4-methyl salicylic Acid

This is a non-PDB format compatible entry.

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)	(2,3-dihydroxybenzoyl)adenylate synthase	polymer	562	62919.4	2	UniProt (A0A505MWF2) Pfam (PF00501) Pfam (PF13193)	Acinetobacter baumannii	2,3-dihydroxybenzoate-AMP ligase
2	C, I (B, A)	2-hydroxy-4-methylbenzoic acid	non-polymer		152.1	2	Chemie (A1BUB)
3	D (B)	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
4	E, F, G, H, J... (B, A)	CALCIUM ION	non-polymer		40.1	7	Chemie (CA)
5	M, N (B, A)	water	water		18.0	288	Chemie (HOH)

Sequence modifications

B, A: 1 - 542 (UniProt: A0A505MWF2)

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
Ser -10	-	expression tag
Ser -9	-	expression tag
Gly -8	-	expression tag
Glu -7	-	expression tag
Asn -6	-	expression tag
Leu -5	-	expression tag
Tyr -4	-	expression tag
Phe -3	-	expression tag
Gln -2	-	expression tag
Gly -1	-	expression tag
His 0	-	expression tag
Leu 45	Pro 45	engineered mutation
Thr 68	Ser 68	conflict
Asp 149	Glu 149	conflict
Ala 336	Val 336	engineered mutation
Arg 378	Lys 378	conflict
Ile 385	Val 385	conflict

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	125838.8
Non-Polymers*	Number of molecules	10
	Total formula weight	646.9
All*	Total formula weight	126485.7

*Water molecules are not included.