5LT7

Structure of the Epigenetic Oncogene MMSET and inhibition by N-Alkyl Sinefungin Derivatives

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Histone-lysine N-methyltransferase SETD2	polymer	295	34098.8	1	UniProt (Q9BYW2) Pfam (PF17907) Pfam (PF00856)	Homo sapiens (Human)	HIF-1,Huntingtin yeast partner B,Huntingtin-interacting protein 1,HIP-1,Huntingtin-interacting protein B,Lysine N-methyltransferase 3A,SET domain-containing protein 2,hSET2,p231HBP
2	B, C, D (A)	ZINC ION	non-polymer		65.4	3	Chemie (ZN)
3	E, F (A)	THIOCYANATE ION	non-polymer		58.1	2	Chemie (SCN)
4	G (A)	[(2~{S},5~{R})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-[(2~{R})-2-oxidanylpropyl]azanium	non-polymer		441.5	1	Chemie (76L)
5	H (A)	water	water		18.0	442	Chemie (HOH)

Sequence modifications

A: 1433 - 1711 (UniProt: Q9BYW2)

PDB	External Database	Details
Met 1417	-	initiating methionine
His 1418	-	expression tag
His 1419	-	expression tag
His 1420	-	expression tag
His 1421	-	expression tag
His 1422	-	expression tag
His 1423	-	expression tag
Ser 1424	-	expression tag
Ser 1425	-	expression tag
Gly 1426	-	expression tag
Arg 1427	-	expression tag
Glu 1428	-	expression tag
Asn 1429	-	expression tag
Leu 1430	-	expression tag
Tyr 1431	-	expression tag
Phe 1432	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	34098.8
Non-Polymers*	Number of molecules	6
	Total formula weight	753.9
All*	Total formula weight	34852.7

*Water molecules are not included.