8OWP

Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP and 2-(1-(4-hydroxyphenyl)-5-phenyl-1H-indol-3-yl)-2-oxoacetic acid

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D	Coenzyme A biosynthesis bifunctional protein CoaBC	polymer	237	24774.0	4	UniProt (A0QWT2) Pfam (PF04127) In PDB	Mycolicibacterium smegmatis MC2 155	DNA/pantothenate metabolism flavoprotein
2	A, B, C, D	CYTIDINE-5'-TRIPHOSPHATE	non-polymer		483.2	4	Chemie (CTP)
3	A, B, C, D	CALCIUM ION	non-polymer		40.1	4	Chemie (CA)
4	A, C	2-[1-(4-hydroxyphenyl)-5-phenyl-indol-3-yl]-2-oxidanylidene-ethanoic acid	non-polymer		357.4	3	Chemie (W52)
5	C	ACETATE ION	non-polymer		59.0	1	Chemie (ACT)
6		water	water		18.0	340	Chemie (HOH)

Sequence modifications

A, B, C, D: 186 - 414 (UniProt: A0QWT2)

PDB	External Database	Details
Met 178	-	initiating methionine
Ala 179	-	expression tag
His 180	-	expression tag
His 181	-	expression tag
His 182	-	expression tag
His 183	-	expression tag
His 184	-	expression tag
His 185	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	99096.0
Non-Polymers*	Number of molecules	12
	Total formula weight	3224.1
All*	Total formula weight	102320.0

*Water molecules are not included.