7C9N

Crystal structure of SETDB1 tudor domain in complexed with Compound 1.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (B, A)	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, D (B, A)	3,5-dimethyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]pyrrolo[3,2-d]pyrimidin-4-one	non-polymer		351.4	2	Chemie (FN9)
3	E, F (B, A)	water	water		18.0	78	Chemie (HOH)

Sequence modifications

B, A: 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	2
	Total formula weight	702.9
All*	Total formula weight	55930.0

*Water molecules are not included.