4XS9

Determining the Molecular Basis for Starter Unit Selection During Daunorubicin Biosynthesis

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Daunorubicin-doxorubicin polyketide synthase	polymer	373	39430.5	2	UniProt (Q54816) Pfam (PF08541) In PDB	Streptomyces peucetius	DpsC
2	A, B	N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-[2-(propanoylamino)ethyl]-beta-alaninamide	non-polymer		397.4	2	Chemie (42X)
3		water	water		18.0	435	Chemie (HOH)

Sequence modifications

A, B: 1 - 353 (UniProt: Q54816)

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

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	78860.9
Non-Polymers*	Number of molecules	2
	Total formula weight	794.7
All*	Total formula weight	79655.7

*Water molecules are not included.