6ODA

Crystal structure of HDAC8 in complex with compound 2

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 (A, B, C)	Histone deacetylase 8	polymer	413	45975.9	3	UniProt (Q9BY41) Pfam (PF00850)	Homo sapiens (Human)	HD8
2	D, H, L (A, B, C)	N-{2-[3-(hydroxyamino)-3-oxopropyl]phenyl}-3-(trifluoromethyl)benzamide	non-polymer		352.3	3	Chemie (C7)
3	E, I, M (A, B, C)	ZINC ION	non-polymer		65.4	3	Chemie (ZN)
4	F, G, J, K, N... (A, B, C)	POTASSIUM ION	non-polymer		39.1	6	Chemie (K)
5	P, Q, R (A, B, C)	water	water		18.0	3	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Met -23	-	expression tag
His -22	-	expression tag
His -21	-	expression tag
His -20	-	expression tag
His -19	-	expression tag
His -18	-	expression tag
His -17	-	expression tag
Ser -16	-	expression tag
Ser -15	-	expression tag
Gly -14	-	expression tag
Val -13	-	expression tag
Asp -12	-	expression tag
Leu -11	-	expression tag
Gly -10	-	expression tag
Thr -9	-	expression tag
Glu -8	-	expression tag
Asn -7	-	expression tag
Leu -6	-	expression tag
Tyr -5	-	expression tag
Phe -4	-	expression tag
Gln -3	-	expression tag
Ser -2	-	expression tag
Asn -1	-	expression tag
Ala 0	-	expression tag
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	3
	Total formula weight	137927.7
Non-Polymers*	Number of molecules	12
	Total formula weight	1487.7
All*	Total formula weight	139415.5

*Water molecules are not included.