6B7E

Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-4-(5-(difluoromethyl)-1H-imidazol-1-yl)-3,3-dimethylisochroman-1-one

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Phosphopantetheine adenylyltransferase	polymer	167	18902.7	2	UniProt (P0A6I6) Pfam (PF01467)	Escherichia coli (strain K12)	Dephospho-CoA pyrophosphorylase,Pantetheine-phosphate adenylyltransferase,PPAT
2	C, D, E, H, I... (A, B)	SULFATE ION	non-polymer		96.1	7	Chemie (SO4)
3	F, L (A, B)	DIMETHYL SULFOXIDE	non-polymer		78.1	2	Chemie (DMS)
4	G (B)	(4R)-4-[5-(difluoromethyl)-1H-imidazol-1-yl]-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one	non-polymer		292.3	1	Chemie (CWA)
5	M, N (A, B)	water	water		18.0	306	Chemie (HOH)

Sequence modifications

A, B: 1 - 159 (UniProt: P0A6I6)

PDB	External Database	Details
Val 160	-	expression tag
Asp 161	-	expression tag
His 162	-	expression tag
His 163	-	expression tag
His 164	-	expression tag
His 165	-	expression tag
His 166	-	expression tag
His 167	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	37805.5
Non-Polymers*	Number of molecules	10
	Total formula weight	1121.0
All*	Total formula weight	38926.4

*Water molecules are not included.