5A2S

Potent, selective and CNS-penetrant tetrasubstituted cyclopropane class IIa histone deacetylase (HDAC) inhibitors

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 4	polymer	395	42755.6	2	UniProt (P56524) Pfam (PF00850) In PDB	HOMO SAPIENS (HUMAN)	HD4
2	A, B	(1S,2S,3S)-1-fluoranyl-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide	non-polymer		367.3	2	Chemie (OTF)
3	A, B	ZINC ION	non-polymer		65.4	4	Chemie (ZN)
4	A, B	SODIUM ION	non-polymer		23.0	2	Chemie (NA)
5		water	water		18.0	87	Chemie (HOH)

Sequence modifications

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

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

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	85511.1
Non-Polymers*	Number of molecules	8
	Total formula weight	1042.3
All*	Total formula weight	86553.4

*Water molecules are not included.