4RN1

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 (A, B)	Histone deacetylase 8	polymer	389	43260.0	2	UniProt (Q9BY41) Pfam (PF00850)	Homo sapiens (human)	HD8
2	C, I (A, B)	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
3	D, E, J, K (A, B)	POTASSIUM ION	non-polymer		39.1	4	Chemie (K)
4	F, L (A, B)	(5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3-thia-7,10,14,20,21-pentaazatricyclo[14.3.1.1~2,5~]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione	non-polymer		489.7	2	Chemie (L8G)
5	G (A)	IMIDAZOLE	non-polymer		69.1	1	Chemie (IMD)
6	H (A)	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
7	M, N (A, B)	water	water		18.0	349	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	1427.7
All*	Total formula weight	87947.7

*Water molecules are not included.