5IMP

Crystal structure of N299A Aspergillus terreus aristolochene synthase complexed with (1S,8S,9aR)-1,9a-dimethyl-8-(prop-1-en-2-yl)decahydroquinolizin-5-ium

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D (A, B, C, D)	Aristolochene synthase	polymer	314	36178.4	4	UniProt (Q9UR08) Pfam (PF19086)	Aspergillus terreus	AS,Sesquiterpene cyclase
2	E, K, P, W (A, B, C, D)	PYROPHOSPHATE 2-	non-polymer		176.0	4	Chemie (POP)
3	F, G, H, L, M... (A, B, C, D)	MAGNESIUM ION	non-polymer		24.3	12	Chemie (MG)
4	AA, I, O, T (D, A, B, C)	(1S,5S,8S,9aR)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydro-2H-quinolizinium	non-polymer		208.4	4	Chemie (JF1)
5	J, U, V (A, C)	GLYCEROL	non-polymer		92.1	3	Chemie (GOL)
6	BA, CA, DA, EA (A, B, C, D)	water	water		18.0	999	Chemie (HOH)

Sequence modifications

A, B, C, D: 8 - 314 (UniProt: Q9UR08)

PDB	External Database	Details
Met 1	-	initiating methionine
His 2	-	expression tag
His 3	-	expression tag
His 4	-	expression tag
His 5	-	expression tag
His 6	-	expression tag
His 7	-	expression tag
Ala 299	Asn 305	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	144713.5
Non-Polymers*	Number of molecules	23
	Total formula weight	2105.2
All*	Total formula weight	146818.7

*Water molecules are not included.