7DVK

PyrI4 in complex with intermolecular Diels-Alder product

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	Spiro-conjugate synthase	polymer	194	20526.2	4	UniProt (K7QVW7) Pfam (PF18678) In PDB	Streptomyces rugosporus	[4+2] cyclase PyrI4
2	A, B, C, D	methyl 4-[[(1S,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamoyloxymethyl]benzoate	non-polymer		360.4	4	Chemie (HOF)
3	A, B, C, D	GLYCEROL	non-polymer		92.1	4	Chemie (GOL)
4		water	water		18.0	51	Chemie (HOH)

Sequence modifications

A, B, C, D: 11 - 184 (UniProt: K7QVW7)

PDB	External Database	Details
Met -9	-	initiating methionine
Gly -8	-	expression tag
Ser -7	-	expression tag
Ser -6	-	expression tag
His -5	-	expression tag
His -4	-	expression tag
His -3	-	expression tag
His -2	-	expression tag
His -1	-	expression tag
His 0	-	expression tag
Ser 1	-	expression tag
Ser 2	-	expression tag
Gly 3	-	expression tag
Leu 4	-	expression tag
Val 5	-	expression tag
Pro 6	-	expression tag
Arg 7	-	expression tag
Gly 8	-	expression tag
Ser 9	-	expression tag
His 10	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	82104.9
Non-Polymers*	Number of molecules	8
	Total formula weight	1810.0
All*	Total formula weight	83914.9

*Water molecules are not included.