Structure of PDB 6hti Chain B Binding Site BS01

Receptor Information
>6hti 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
PSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDC
PGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGF
CYLNDIVLAIHRLVSSTTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHH
ASPGFFPGTGTWNLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPIL
DSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPSLSGYLYAIKKILS
WKVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYF
SRYGPDFELDIDYFPHEDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQL
YNLTGMGSLVPR
Ligand information
Ligand IDGQW
InChIInChI=1S/C16H11ClN2O3S/c17-12-5-4-10(15(20)19-22)8-13(12)18-16(21)11-3-1-2-9-6-7-23-14(9)11/h1-8,22H,(H,18,21)(H,19,20)
InChIKeyFRUVCGVXUWSDQY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2ccsc2c(c1)C(=O)Nc3cc(ccc3Cl)C(=O)NO
CACTVS 3.385ONC(=O)c1ccc(Cl)c(NC(=O)c2cccc3ccsc23)c1
FormulaC16 H11 Cl N2 O3 S
Name~{N}-[2-chloranyl-5-(oxidanylcarbamoyl)phenyl]-1-benzothiophene-7-carboxamide
ChEMBLCHEMBL4160522
DrugBank
ZINC
PDB chain6hti Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hti Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants.
Resolution1.693 Å
Binding residue
(original residue number in PDB)		K20 H141 H142 G150 D186 H188 F216 P291 H292 Y341
Binding residue
(residue number reindexed from 1)		K19 H140 H141 G149 D176 H178 F206 P275 H276 Y313
Annotation score1
Binding affinityMOAD: ic50=97nM
BindingDB: IC50=97nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6hti, PDBe:6hti, PDBj:6hti
PDBsum6hti
PubMed30347148
UniProtA5H660

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