Structure of PDB 6ht8 Chain B Binding Site BS02

Receptor Information
>6ht8 Chain B (length=414) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDS
PSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDC
PGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGF
CYLNDIVLAIHRLVSSTQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVH
HASPGFFPGTGTWNPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPIL
DSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPSLSGYLYAIKKILS
WKVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYF
SRYGPDFELDIDYFPHETLDSIQKHHRRILEQLRNYADLNKLIYDYDQVY
QLYNLTGMGSLVPR
Ligand information
Ligand IDGQE
InChIInChI=1S/C15H14N2O4/c1-21-13-8-7-11(15(19)17-20)9-12(13)16-14(18)10-5-3-2-4-6-10/h2-9,20H,1H3,(H,16,18)(H,17,19)
InChIKeyXJRKOVTYPFIMNR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.6		COc1ccc(cc1NC(=O)c2ccccc2)C(=O)NO
FormulaC15 H14 N2 O4
Name3-benzamido-4-methoxy-~{N}-oxidanyl-benzamide
ChEMBLCHEMBL3798870
DrugBank
ZINCZINC000653852853
PDB chain6ht8 Chain B Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ht8 Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants.
Resolution2.497 Å
Binding residue
(original residue number in PDB)		K20 D100 H141 H142 G150 D186 H188 F216 P291 H292 Y341
Binding residue
(residue number reindexed from 1)		K19 D99 H140 H141 G149 D177 H179 F207 P275 H276 Y313
Annotation score1
Binding affinityMOAD: ic50=190nM
BindingDB: IC50=190nM
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:6ht8, PDBe:6ht8, PDBj:6ht8
PDBsum6ht8
PubMed30347148
UniProtA5H660

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