4KWD

Crystal structure of Aspergillus terreus aristolochene synthase complexed with (1R,8R,9aS)-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	36221.4	4	UniProt (Q9UR08) Pfam (PF19086)	Aspergillus terreus	AS, Sesquiterpene cyclase
2	E, M, P, V (A, B, C, D)	PYROPHOSPHATE 2-	non-polymer		176.0	4	Chemie (POP)
3	F, G, H, J, K... (A, B, C, D)	MAGNESIUM ION	non-polymer		24.3	12	Chemie (MG)
4	I, N, T, Z (A, B, C, D)	(1R,5R,8R,9aS)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydro-2H-quinolizinium	non-polymer		208.4	4	Chemie (JF2)
5	O, U (B, C)	GLYCEROL	non-polymer		92.1	2	Chemie (GOL)
6	AA, BA, CA, DA (A, B, C, D)	water	water		18.0	1049	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Met 1	-	expression tag
His 2	-	expression tag
His 3	-	expression tag
His 4	-	expression tag
His 5	-	expression tag
His 6	-	expression tag
His 7	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	144885.6
Non-Polymers*	Number of molecules	22
	Total formula weight	2013.1
All*	Total formula weight	146898.7

*Water molecules are not included.