9MY6

Structure of the BasE double mutant V336A/S247C, an NRPS adenylation domain in the acinetobactin biosynthetic pathway bound to 4-fluoro salicylic Acid

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	62935.5	2	UniProt (A0A505MWF2) Pfam (PF00501) Pfam (PF13193)	Acinetobacter baumannii	2,3-dihydroxybenzoate-AMP ligase, BasE
2	C, H (B, A)	4-fluorosalicyclic acid	non-polymer		156.1	2	Chemie (OOI)
3	D, I (B, A)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	2	Chemie (PEG)
4	E, F, G, K, L... (B, A)	CALCIUM ION	non-polymer		40.1	8	Chemie (CA)
5	J (A)	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
6	P, Q (B, A)	water	water		18.0	214	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
Cys 247	Ser 247	engineered mutation
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	125871.0
Non-Polymers*	Number of molecules	13
	Total formula weight	907.2
All*	Total formula weight	126778.1

*Water molecules are not included.