5A80

Crystal structure of human JMJD2A in complex with compound 40

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	LYSINE-SPECIFIC DEMETHYLASE 4A	polymer	381	44326.3	2	UniProt (O75164) Pfam (PF02375) Pfam (PF02373)	HOMO SAPIENS (HUMAN)	JMJC DOMAIN-CONTAINING HISTONE DEMETHYLATION PROTEIN 3A, JUMONJI DOMAIN-CONTAINING PROTEIN 2A
2	C, L (A, B)	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
3	D, M (A, B)	MANGANESE (II) ION	non-polymer		54.9	2	Chemie (MN)
4	E, N (A, B)	2-[5-[2-(3-methoxyphenyl)ethanoylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid	non-polymer		378.4	2	Chemie (9CJ)
5	F, O (A, B)	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
6	G, H, I, J, K... (A, B)	1,2-ETHANEDIOL	non-polymer		62.1	10	Chemie (EDO)
7	U, V (A, B)	water	water		18.0	136	Chemie (HOH)

Sequence modifications

A, B: 1 - 359 (UniProt: O75164)

PDB	External Database	Details
Met -21	-	expression tag
His -20	-	expression tag
His -19	-	expression tag
His -18	-	expression tag
His -17	-	expression tag
His -16	-	expression tag
His -15	-	expression tag
Ser -14	-	expression tag
Ser -13	-	expression tag
Gly -12	-	expression tag
Val -11	-	expression tag
Asp -10	-	expression tag
Leu -9	-	expression tag
Gly -8	-	expression tag
Thr -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	2
	Total formula weight	88652.5
Non-Polymers*	Number of molecules	18
	Total formula weight	1810.3
All*	Total formula weight	90462.8

*Water molecules are not included.