5BWZ

Crystal structure of S39E HDAC8 in complex with Droxinostat

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 deacetylase 8	polymer	389	43274.0	2	UniProt (Q9BY41) Pfam (PF00850)	Homo sapiens (Human)	HD8
2	C, G (A, B)	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
3	D, E, H, I (A, B)	POTASSIUM ION	non-polymer		39.1	4	Chemie (K)
4	F, J (A, B)	Droxinostat	non-polymer		243.7	2	Chemie (XCH)
5	K (B)	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
6	L, M (A, B)	water	water		18.0	764	Chemie (HOH)

Sequence modifications

A, B: 1 - 377 (UniProt: Q9BY41)

PDB	External Database	Details
Glu 39	Ser 39	engineered mutation
Ile 378	-	expression tag
Glu 379	-	expression tag
Gly 380	-	expression tag
Arg 381	-	expression tag
Gly 382	-	expression tag
Ser 383	-	expression tag
His 384	-	expression tag
His 385	-	expression tag
His 386	-	expression tag
His 387	-	expression tag
His 388	-	expression tag
His 389	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	86548.1
Non-Polymers*	Number of molecules	9
	Total formula weight	866.7
All*	Total formula weight	87414.7

*Water molecules are not included.