7CD9

Crystal Structure of SETDB1 tudor domain in complexed with Compound 6

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)	Histone-lysine N-methyltransferase SETDB1	polymer	240	27613.6	2	UniProt (Q15047) Pfam (PF18300) Pfam (PF18359) Pfam (PF18358)	Homo sapiens (Human)	ERG-associated protein with SET domain,ESET,Histone H3-K9 methyltransferase 4,H3-K9-HMTase 4,Lysine N-methyltransferase 1E,SET domain bifurcated 1
2	C, E (A, B)	3-methyl-2-[[(3R,5R)-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one	non-polymer		443.5	2	Chemie (FVR)
3	D, F (A, B)	CITRIC ACID	non-polymer		192.1	2	Chemie (CIT)
4	G, H (A, B)	water	water		18.0	404	Chemie (HOH)

Sequence modifications

A, B: 190 - 410 (UniProt: Q15047)

PDB	External Database	Details
Gly 171	-	expression tag
Ser 172	-	expression tag
Ser 173	-	expression tag
His 174	-	expression tag
His 175	-	expression tag
His 176	-	expression tag
His 177	-	expression tag
His 178	-	expression tag
His 179	-	expression tag
Ser 180	-	expression tag
Ser 181	-	expression tag
Gly 182	-	expression tag
Glu 183	-	expression tag
Asn 184	-	expression tag
Leu 185	-	expression tag
Tyr 186	-	expression tag
Phe 187	-	expression tag
Gln 188	-	expression tag
Gly 189	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	55227.1
Non-Polymers*	Number of molecules	4
	Total formula weight	1271.3
All*	Total formula weight	56498.4

*Water molecules are not included.