8G0V

Crystal Structure of Acetyl-CoA synthetase in complex with a propyne ester AMP inhibitor from Cryptococcus neoformans H99

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	polymer	694	77475.8	3	UniProt (A0A854QMN0) Pfam (PF16177) Pfam (PF00501) Pfam (PF13193) UniProt (by SIFTS) (J9VFT1)	Cryptococcus neoformans
2	D, F, G (A, B)	1,2-ETHANEDIOL	non-polymer		62.1	3	Chemie (EDO)
3	E, I, J (A, B, C)	5'-O-{(S)-hydroxy[(prop-2-yn-1-yl)oxy]phosphoryl}adenosine	non-polymer		385.3	3	Chemie (YHT)
4	H (B)	PHOSPHATE ION	non-polymer		95.0	1	Chemie (PO4)
5	K, L, M (A, B, C)	water	water		18.0	635	Chemie (HOH)

Sequence modifications

A, B, C: 2 - 680 (UniProt: A0A854QMN0)

PDB	External Database	Details
Met -13	-	initiating methionine
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
His -9	-	expression tag
His -8	-	expression tag
His -7	-	expression tag
His -6	-	expression tag
His -5	-	expression tag
Glu -4	-	expression tag
Asn -3	-	expression tag
Leu -2	-	expression tag
Tyr -1	-	expression tag
Phe 0	-	expression tag
Gln 1	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	232427.3
Non-Polymers*	Number of molecules	7
	Total formula weight	1437.0
All*	Total formula weight	233864.2

*Water molecules are not included.