Structure of PDB 6hsz Chain B Binding Site BS02

Receptor Information
>6hsz Chain B (length=412) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDS
PSRMYEAVTAFHSTEYVDALKKLQMLHCELTADDELLMDSFSLNYDCPGF
PSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYL
NDIVLAIHRLVSSTQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHAS
PGFFPGTGTWNKLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILD
SLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPLSGYLYAIKKILSWK
VPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFSR
YGPDFELDIDYFPHETLDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQL
YNLTGMGSLVPR
Ligand information
Ligand IDGOW
InChIInChI=1S/C15H14N2O3/c1-10-7-8-12(15(19)17-20)9-13(10)16-14(18)11-5-3-2-4-6-11/h2-9,20H,1H3,(H,16,18)(H,17,19)
InChIKeyROYNQMDXPFEFHJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.6		Cc1ccc(cc1NC(=O)c2ccccc2)C(=O)NO
FormulaC15 H14 N2 O3
Name3-benzamido-4-methyl-~{N}-oxidanyl-benzamide
ChEMBLCHEMBL3797597
DrugBank
ZINCZINC000653843991
PDB chain6hsz Chain B Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6hsz Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants.
Resolution2.374 Å
Binding residue
(original residue number in PDB)		K20 H141 H142 G150 D186 H188 F216 H292 Y341
Binding residue
(residue number reindexed from 1)		K19 H137 H138 G146 D174 H176 F204 H275 Y311
Annotation score1
Binding affinityMOAD: ic50=116nM
BindingDB: IC50=116nM
Enzymatic activity
Enzyme Commision number 3.5.1.98: histone deacetylase.
Gene Ontology
Molecular Function
GO:0004407 histone deacetylase activity
GO:0046872 metal ion binding
Biological Process
GO:0000122 negative regulation of transcription by RNA polymerase II
GO:0006338 chromatin remodeling
Cellular Component
GO:0005634 nucleus

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6hsz, PDBe:6hsz, PDBj:6hsz
PDBsum6hsz
PubMed30347148
UniProtA5H660

[Back to BioLiP]