6KJR

Functional and structural insights into the unusual oxyanion hole-like geometry in macrolactin acyltransferase selective for dicarboxylic acyl donors

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Putative beta-lactamase	polymer	391	44223.4	1	UniProt (A0A0U1X4V6) Pfam (PF00144)	Jeotgalibacillus marinus	MlnI
2	B (A)	4-[[(3~{E},5~{Z},8~{S},9~{E},11~{E},14~{S},16~{R},17~{Z},19~{E},24~{R})-24-methyl-14,16-bis(oxidanyl)-2-oxidanylidene-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxidanylidene-butanoic acid	non-polymer		502.6	1	Chemie (D9O)
3	C (A)	water	water		18.0	132	Chemie (HOH)

Sequence modifications

A: 1 - 363 (UniProt: A0A0U1X4V6)

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
Ala 73	Ser 85	engineered mutation
Leu 364	-	expression tag
Glu 365	-	expression tag
His 366	-	expression tag
His 367	-	expression tag
His 368	-	expression tag
His 369	-	expression tag
His 370	-	expression tag
His 371	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	44223.4
Non-Polymers*	Number of molecules	1
	Total formula weight	502.6
All*	Total formula weight	44726.0

*Water molecules are not included.