6BOZ

Structure of human SETD8 in complex with covalent inhibitor MS4138

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)	N-lysine methyltransferase KMT5A	polymer	189	21748.4	2	UniProt (Q9NQR1) Pfam (PF00856)	Homo sapiens (Human)	H4-K20-HMTase KMT5A,Histone-lysine N-methyltransferase KMT5A,Lysine N-methyltransferase 5A,Lysine-specific methylase 5A,PR/SET domain-containing protein 07,PR/SET07,SET domain-containing protein 8
2	C (A)	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
3	D, E (A, B)	N-(3-{[7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)prop-2-enamide	non-polymer		414.5	2	Chemie (E1J)
4	F, G (A, B)	water	water		18.0	74	Chemie (HOH)

Sequence modifications

A, B: 232 - 393 (UniProt: Q9NQR1)

PDB	External Database	Details
Met 205	-	initiating methionine
Ser 206	-	expression tag
Tyr 207	-	expression tag
Tyr 208	-	expression tag
His 209	-	expression tag
His 210	-	expression tag
His 211	-	expression tag
His 212	-	expression tag
His 213	-	expression tag
His 214	-	expression tag
Asp 215	-	expression tag
Tyr 216	-	expression tag
Asp 217	-	expression tag
Ile 218	-	expression tag
Pro 219	-	expression tag
Thr 220	-	expression tag
Thr 221	-	expression tag
Glu 222	-	expression tag
Asn 223	-	expression tag
Leu 224	-	expression tag
Tyr 225	-	expression tag
Phe 226	-	expression tag
Gln 227	-	expression tag
Gly 228	-	expression tag
Ala 229	-	expression tag
Met 230	-	expression tag
Gly 231	-	expression tag
Ser 343	Cys 343	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	43496.8
Non-Polymers*	Number of molecules	3
	Total formula weight	891.1
All*	Total formula weight	44387.8

*Water molecules are not included.