6B7F

Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-3,3-dimethyl-4-(5-vinyl-1H-imidazol-1-yl)isochroman-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	Phosphopantetheine adenylyltransferase	polymer	167	18902.7	2	UniProt (P0A6I6) Pfam (PF01467) In PDB	Escherichia coli (strain K12)	Dephospho-CoA pyrophosphorylase,Pantetheine-phosphate adenylyltransferase,PPAT
2	A, B	DIMETHYL SULFOXIDE	non-polymer		78.1	2	Chemie (DMS)
3	A	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL	non-polymer		122.1	1	Chemie (TRS)
4	A, B	SULFATE ION	non-polymer		96.1	4	Chemie (SO4)
5	A	PYROPHOSPHATE 2-	non-polymer		176.0	1	Chemie (POP)
6	B	POTASSIUM ION	non-polymer		39.1	1	Chemie (K)
7	B	(4R)-4-(5-ethenyl-1H-imidazol-1-yl)-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one	non-polymer		268.3	1	Chemie (CW4)
8		water	water		18.0	163	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	1146.0
All*	Total formula weight	38951.5

*Water molecules are not included.