2V5X

Crystal structure of HDAC8-inhibitor complex

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	388	43202.9	2	UniProt (Q9BY41) Pfam (PF00850)	HOMO SAPIENS (HUMAN)	HDAC8, 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)	(2R)-N~8~-HYDROXY-2-{[(5-METHOXY-2-METHYL-1H-INDOL-3-YL)ACETYL]AMINO}-N~1~-[2-(2-PHENYL-1H-INDOL-3-YL)ETHYL]OCTANEDIAMIDE	non-polymer		623.7	2	Chemie (V5X)
5	K, L (A, B)	water	water		18.0	321	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Asp 39	Ser 39	engineered mutation

A, B: 378 - 388 (PDB: 2V5X)

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	86405.9
Non-Polymers*	Number of molecules	8
	Total formula weight	1534.7
All*	Total formula weight	87940.6

*Water molecules are not included.