8XAR

Structure-Based Design and Optimization of Methionine Adenosyltransferase 2A (MAT2A) Inhibitors with SAM and Compound 54

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	S-adenosylmethionine synthase isoform type-2	polymer	409	45562.6	1	UniProt (P31153) Pfam (PF00438) Pfam (PF02772) Pfam (PF02773) In PDB	Homo sapiens (human)
2	A	7-chloranyl-2-ethyl-5-pyridin-3-yl-pyrazolo[3,4-c]quinolin-4-one	non-polymer		324.8	1	Chemie (YMW)
3	A	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
4	A	S-ADENOSYLMETHIONINE	non-polymer		398.4	1	Chemie (SAM)
5	A	1,2-ETHANEDIOL	non-polymer		62.1	2	Chemie (EDO)
6	A	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
7		water	water		18.0	534	Chemie (HOH)

Sequence modifications

A: 1 - 395 (UniProt: P31153)

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
Glu -6	-	expression tag
Asn -5	-	expression tag
Leu -4	-	expression tag
Tyr -3	-	expression tag
Phe -2	-	expression tag
Gln -1	-	expression tag
Ser 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	45562.6
Non-Polymers*	Number of molecules	6
	Total formula weight	974.9
All*	Total formula weight	46537.5

*Water molecules are not included.