3RI3

Actinorhodin Polyketide Ketoreductase Mutant P94L bound to NADPH and the Inhibitor Emodin

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	B, A	ketoacyl reductase	polymer	281	29480.4	2	UniProt (P16544) Pfam (PF00106) In PDB	Streptomyces coelicolor
2	B, A	NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		745.4	2	Chemie (NDP)
3	B, A	3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE	non-polymer		270.2	4	Chemie (EMO)
4		water	water		18.0	107	Chemie (HOH)

Sequence modifications

B, A: 1 - 261 (UniProt: P16544)

PDB	External Database	Details
Met -19	-	expression tag
Gly -18	-	expression tag
Ser -17	-	expression tag
Ser -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
Ser -9	-	expression tag
Ser -8	-	expression tag
Gly -7	-	expression tag
Leu -6	-	expression tag
Val -5	-	expression tag
Pro -4	-	expression tag
Arg -3	-	expression tag
Gly -2	-	expression tag
Ser -1	-	expression tag
His 0	-	expression tag
Leu 94	Pro 94	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	58960.8
Non-Polymers*	Number of molecules	6
	Total formula weight	2571.8
All*	Total formula weight	61532.6

*Water molecules are not included.