4ICY

Tracing the Evolution of Angucyclinone Monooxygenases: Structural Determinants for C-12b Hydroxylation and Substrate Inhibition in PgaE

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Polyketide oxygenase PgaE	polymer	500	53623.6	1	UniProt (Q93LY7)	Streptomyces sp. PGA64
2	B (A)	FLAVIN-ADENINE DINUCLEOTIDE	non-polymer		785.5	1	Chemie (FAD)
3	C, D, G, J (A)	1,2-ETHANEDIOL	non-polymer		62.1	4	Chemie (EDO)
4	E, F (A)	GLYCEROL	non-polymer		92.1	2	Chemie (GOL)
5	H, I (A)	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
6	K, L (A)	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
7	M (A)	water	water		18.0	113	Chemie (HOH)

Sequence modifications

A: 2 - 491 (UniProt: Q93LY7)

PDB	External Database	Details
Ala -8	-	expression tag
His -7	-	expression tag
His -6	-	expression tag
His -5	-	expression tag
His -4	-	expression tag
His -3	-	expression tag
His -2	-	expression tag
His -1	-	expression tag
Arg 0	-	expression tag
Ser 1	-	expression tag
Gln 78	Pro 78	engineered mutation
Phe 79	Ile 79	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	53623.6
Non-Polymers*	Number of molecules	11
	Total formula weight	1481.0
All*	Total formula weight	55104.6

*Water molecules are not included.