8XB0

Structure-Based Design and Optimization of Methionine Adenosyltransferase 2A (MAT2A) Inhibitors with SAM and Compound 292

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	1,2-ETHANEDIOL	non-polymer		62.1	3	Chemie (EDO)
3	A	7-chloranyl-5-(2-cyclopropylpyridin-3-yl)-8-fluoranyl-2-methyl-pyrazolo[3,4-c]quinolin-4-one	non-polymer		368.8	1	Chemie (YN8)
4	A	S-ADENOSYLMETHIONINE	non-polymer		398.4	1	Chemie (SAM)
5	A	CHLORIDE ION	non-polymer		35.5	5	Chemie (CL)
6	A	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
7		water	water		18.0	474	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	11
	Total formula weight	1153.7
All*	Total formula weight	46716.3

*Water molecules are not included.