Structure of PDB 6hqy Chain B Binding Site BS02

Receptor Information
>6hqy Chain B (length=409) 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
PGFFPGTGTWNLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDS
LNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPLSGYLYAIKKILSWKV
PTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFSRY
GPDFELDIDYFPHEDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQLYNL
TGMGSLVPR
Ligand information
Ligand IDGKW
InChIInChI=1S/C17H16N2O3/c1-22-15-6-2-12(3-7-15)11-19-9-8-13-4-5-14(10-16(13)19)17(20)18-21/h2-10,21H,11H2,1H3,(H,18,20)
InChIKeyAJRGHIGYPXNABY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(cc1)Cn2ccc3c2cc(cc3)C(=O)NO
CACTVS 3.385COc1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1
FormulaC17 H16 N2 O3
Name1-[(4-methoxyphenyl)methyl]-~{N}-oxidanyl-indole-6-carboxamide
ChEMBLCHEMBL2170177
DrugBank
ZINCZINC000043178454
PDB chain6hqy 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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PDB6hqy Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants.
Resolution2.501 Å
Binding residue
(original residue number in PDB)		K20 H141 H142 D186 H188 F216 Y341
Binding residue
(residue number reindexed from 1)		K19 H137 H138 D174 H176 F204 Y310
Annotation score1
Binding affinityMOAD: Kd=367nM
BindingDB: IC50=436nM,Kd=367nM
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:6hqy, PDBe:6hqy, PDBj:6hqy
PDBsum6hqy
PubMed30347148
UniProtA5H660

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