3PFC

Crystal structure of the Lactobacillus johnsonii cinnamoyl esterase LJ0536 S106A mutant in complex with ferulic acid

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Cinnamoyl esterase	polymer	270	30010.5	1	UniProt (D3YEX6) Pfam (PF12146) In PDB	Lactobacillus johnsonii
2	A	3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID	non-polymer		194.2	1	Chemie (FER)
3	A	SODIUM ION	non-polymer		23.0	3	Chemie (NA)
4	A	CHLORIDE ION	non-polymer		35.5	11	Chemie (CL)
5	A	2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL	non-polymer		354.4	1	Chemie (PE4)
6		water	water		18.0	214	Chemie (HOH)

Sequence modifications

A: 1 - 249 (UniProt: D3YEX6)

PDB	External Database	Details
Met -20	-	expression tag
Gly -19	-	expression tag
Ser -18	-	expression tag
Ser -17	-	expression tag
His -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
Arg -7	-	expression tag
Glu -6	-	expression tag
Asn -5	-	expression tag
Leu -4	-	expression tag
Tyr -3	-	expression tag
Phe -2	-	expression tag
Gln -1	-	expression tag
Gly 0	-	expression tag
Ala 106	Ser 106	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	30010.5
Non-Polymers*	Number of molecules	16
	Total formula weight	1007.6
All*	Total formula weight	31018.1

*Water molecules are not included.