Brand  (β version)

PDB ID: 3SFF

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Ligands
Code Name Style Show Link
0DI (2r)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one PoSSuM
K Potassium ion PoSSuM
ZN Zinc ion PoSSuM
Non-standard Residues
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Glycosylation
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Structure summary

Code : 3SFF   PDBj   RCSB PDB   PDBe
Header : HYDROLASE/HYDROLASE INHIBITOR
Title : Crystal Structure of Human HDAC8 Inhibitor Complex, an Amino Acid Derived Inhibitor
Release Data : 2011-07-20
Compound :
mol_id molecule chains synonym
1 Histone deacetylase 8 A HDAC8, HD8
ec: 3.5.1.98
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Spodoptera frugiperda  (taxid:7108)
gene: HDAC8, HDACL1, CDA07
expression_system_common: Fall armyworm
expression_system_strain: SF9
expression_system_vector_type: baculovirus
expression_system_plasmid: NPL007254
Authors : Stams, T., Vash, B.
Keywords : deacetylase, NVP-LCI785, HYDROLASE-HYDROLASE INHIBITOR complex
Exp. method : X-RAY DIFFRACTION ( 2.00 Å )
Citation :

Human HDAC isoform selectivity achieved via exploitation of the acetate release channel with structurally unique small molecule inhibitors.

Whitehead, L.,Dobler, M.R.,Radetich, B.  et al.
(2011)  Bioorg.Med.Chem.  19 : 4626 - 4634

PubMed: 21723733
DOI: 10.1016/j.bmc.2011.06.030

Reaction

Chain : A
UniProt : Q9BY41 (HDAC8_HUMAN)
Reaction: EC: Evidence:
Physiological Direction:
N(6)-acetyl-L-lysyl-[histone] + H2O = L-lysyl-[histone] + acetate 3.5.1.98 PubMed:10748112, PubMed:10922473, PubMed:10926844, PubMed:28497810
left-to-right
N(6)-acetyl-L-lysyl-[protein] + H2O = L-lysyl-[protein] + acetate - PubMed:22885700
left-to-right
N(6)-(2E)-butenoyl-L-lysyl-[protein] + H2O = (2E)-2-butenoate + L-lysyl-[protein] - PubMed:28497810
left-to-right
Cofactor: Evidence: Note:
a divalent metal cation ECO:0000269 | PubMed:15242608
Binds 1 divalent metal cation per subunit.