4YND

The Discovery of A-893, A New Cell-Active Benzoxazinone Inhibitor of Lysine Methyltransferase SMYD2

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	N-lysine methyltransferase SMYD2	polymer	461	53205.8	1	UniProt (Q9NRG4) Pfam (PF00856) Pfam (PF01753) In PDB	Homo sapiens (Human)	HSKM-B,Histone methyltransferase SMYD2,Lysine N-methyltransferase 3C,SET and MYND domain-containing protein 2
2	A	ZINC ION	non-polymer		65.4	3	Chemie (ZN)
3	A	N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[(2R)-2-hydroxy-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide	non-polymer		577.5	1	Chemie (4GQ)
4	A	S-ADENOSYLMETHIONINE	non-polymer		398.4	1	Chemie (SAM)
5		water	water		18.0	131	Chemie (HOH)

Sequence modifications

A: 1 - 433 (UniProt: Q9NRG4)

PDB	External Database	Details
Met -27	-	initiating methionine
Ser -26	-	expression tag
Tyr -25	-	expression tag
Tyr -24	-	expression tag
His -23	-	expression tag
His -22	-	expression tag
His -21	-	expression tag
His -20	-	expression tag
His -19	-	expression tag
His -18	-	expression tag
Asp -17	-	expression tag
Tyr -16	-	expression tag
Asp -15	-	expression tag
Ile -14	-	expression tag
Pro -13	-	expression tag
Thr -12	-	expression tag
Thr -11	-	expression tag
Glu -10	-	expression tag
Asn -9	-	expression tag
Leu -8	-	expression tag
Tyr -7	-	expression tag
Phe -6	-	expression tag
Gln -5	-	expression tag
Gly -4	-	expression tag
Ala -3	-	expression tag
Met -2	-	expression tag
Asp -1	-	expression tag
Pro 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	53205.8
Non-Polymers*	Number of molecules	5
	Total formula weight	1172.2
All*	Total formula weight	54378.0

*Water molecules are not included.