8SU3

F95S epi-Isozizaene Synthase: complex with 3 Mg2+, inorganic pyrophosphate, and benzyl triethyl ammonium cation

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Epi-isozizaene synthase	polymer	382	43655.9	1	UniProt (Q9K499) Pfam (PF19086) In PDB	Streptomyces coelicolor A3(2)	EIZS,Sesquiterpene cyclase,Sesquiterpene synthase
2	A	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
3	A	GLYCEROL	non-polymer		92.1	2	Chemie (GOL)
4	A	MAGNESIUM ION	non-polymer		24.3	3	Chemie (MG)
5	A	PYROPHOSPHATE 2-	non-polymer		176.0	1	Chemie (POP)
6	A	N-benzyl-N,N-diethylethanaminium	non-polymer		192.3	1	Chemie (BTM)
7		water	water		18.0	299	Chemie (HOH)

Sequence modifications

A: 2 - 361 (UniProt: Q9K499)

PDB	External Database	Details
Met -20	-	initiating methionine
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
Leu -7	-	expression tag
Val -6	-	expression tag
Pro -5	-	expression tag
Arg -4	-	expression tag
Gly -3	-	expression tag
Ser -2	-	expression tag
His -1	-	expression tag
Met 0	-	expression tag
Val 1	-	expression tag
Ser 95	Phe 95	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	43655.9
Non-Polymers*	Number of molecules	8
	Total formula weight	721.4
All*	Total formula weight	44377.4

*Water molecules are not included.