5QT2

PanDDA analysis group deposition -- Partial occupancy interpretation of PanDDA event map: SETDB1 in complex with FMOPL000074a

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 SETDB1	polymer	225	26337.3	1	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	B, C (A)	DIMETHYL SULFOXIDE	non-polymer		78.1	2	Chemie (DMS)
3	D (A)	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
4	E, F (A)	2-[4-(1~{H}-pyrazol-3-yl)phenoxy]pyrimidine	non-polymer		238.2	2	Chemie (AW7)
5	AA, BA, CA, DA, EA... (A)	UNKNOWN ATOM OR ION	non-polymer			36	Chemie (UNX)
6	QA, RA (A)	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
7	SA (A)	water	water		18.0	101	Chemie (HOH)

Sequence modifications

A: 196 - 397 (UniProt: Q15047)

PDB	External Database	Details
Met 179	-	initiating methionine
His 180	-	expression tag
His 181	-	expression tag
His 182	-	expression tag
His 183	-	expression tag
His 184	-	expression tag
His 185	-	expression tag
Ser 186	-	expression tag
Ser 187	-	expression tag
Gly 188	-	expression tag
Arg 189	-	expression tag
Glu 190	-	expression tag
Asn 191	-	expression tag
Leu 192	-	expression tag
Tyr 193	-	expression tag
Phe 194	-	expression tag
Gln 195	-	expression tag
Met 398	-	expression tag
Phe 399	-	expression tag
Ser 400	-	expression tag
Met 401	-	expression tag
Lys 402	-	expression tag
Thr 403	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	26337.3
Non-Polymers*	Number of molecules	43
	Total formula weight	887.0
All*	Total formula weight	27224.3

*Water molecules are not included.