8W0L

Crystal structure of Acetyl-CoA synthetase 2 from Candida albicans in complex with a propyne AMP ester inhibitor and CoA

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 (A, B, C)	Acetyl-coenzyme A synthetase 2	polymer	686	75908.4	3	UniProt (Q8NJN3) Pfam (PF16177) Pfam (PF00501) Pfam (PF13193)	Candida albicans
2	BA, D, R (C, A, B)	5'-O-{(S)-hydroxy[(prop-2-yn-1-yl)oxy]phosphoryl}adenosine	non-polymer		385.3	3	Chemie (YHT)
3	CA, E (C, A)	COENZYME A	non-polymer		767.5	2	Chemie (COA)
4	F, G, H, S (A, B)	GLYCEROL	non-polymer		92.1	4	Chemie (GOL)
5	I, T (A, B)	TRIETHYLENE GLYCOL	non-polymer		150.2	2	Chemie (PGE)
6	AA, DA, EA, FA, J... (B, C, A)	SULFATE ION	non-polymer		96.1	16	Chemie (SO4)
7	U, V (B)	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
8	GA, HA (A, B)	water	water		18.0	66	Chemie (HOH)

Sequence modifications

A, B, C: 17 - 686 (UniProt: Q8NJN3)

PDB	External Database	Details
Met 1	-	initiating methionine
His 2	-	expression tag
His 3	-	expression tag
His 4	-	expression tag
His 5	-	expression tag
His 6	-	expression tag
His 7	-	expression tag
His 8	-	expression tag
His 9	-	expression tag
Glu 10	-	expression tag
Asn 11	-	expression tag
Leu 12	-	expression tag
Tyr 13	-	expression tag
Phe 14	-	expression tag
Gln 15	-	expression tag
Gly 16	-	expression tag
Ala 403	Val 388	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	227725.2
Non-Polymers*	Number of molecules	29
	Total formula weight	4967.5
All*	Total formula weight	232692.7

*Water molecules are not included.