4CBY

Design, synthesis, and biological evaluation of potent and selective Class IIa HDAC inhibitors as a potential therapy for Huntington's disease

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D	HISTONE DEACETYLASE 4	polymer	395	42755.6	4	UniProt (P56524) Pfam (PF00850) In PDB	HOMO SAPIENS (HUMAN)	HD4, HDAC4
2	A, B, C, D	(1R,2R,3R)-2-[4-(1,3-oxazol-5-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide	non-polymer		320.3	4	Chemie (KEE)
3	A, B, C, D	ZINC ION	non-polymer		65.4	8	Chemie (ZN)
4	A, B, C, D	SODIUM ION	non-polymer		23.0	8	Chemie (NA)
5		water	water		18.0	91	Chemie (HOH)

Sequence modifications

A, B, C, D: 648 - 1033 (UniProt: P56524)

PDB	External Database	Details
Met 645	-	expression tag
Gly 646	-	expression tag
Ser 647	-	expression tag
Ala 728	Leu 728	engineered mutation
His 1034	-	expression tag
His 1035	-	expression tag
His 1036	-	expression tag
His 1037	-	expression tag
His 1038	-	expression tag
His 1039	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	171022.2
Non-Polymers*	Number of molecules	20
	Total formula weight	1988.6
All*	Total formula weight	173010.8

*Water molecules are not included.