4RN0

Crystal structure of S39D HDAC8 in complex with a largazole analogue.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Histone deacetylase 8	polymer	389	43260.0	2	UniProt (Q9BY41) Pfam (PF00850) In PDB	Homo sapiens (human)	HD8
2	A, B	(5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3,17-dithia-7,10,14,19,20-pentaazatricyclo[14.2.1.1~2,5~]icosa-1(18),2(20),16(19)-triene-6,9,13-trione	non-polymer		495.7	2	Chemie (L6G)
3	A, B	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
4	A, B	POTASSIUM ION	non-polymer		39.1	4	Chemie (K)
5	A	IMIDAZOLE	non-polymer		69.1	1	Chemie (IMD)
6	A	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
7		water	water		18.0	740	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Asp 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	86520.0
Non-Polymers*	Number of molecules	10
	Total formula weight	1439.8
All*	Total formula weight	87959.8

*Water molecules are not included.