Structure of PDB 7p3s Chain D Binding Site BS01

Receptor Information
>7p3s Chain D (length=400) 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
HASPGFFPGTGTWNMLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGP
ILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPLSGYLYAIKKIL
SWKVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSY
FSRYGPDFELDIDYFPDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQLY
Ligand information
Ligand ID5IB
InChIInChI=1S/C21H16N2O5/c1-27-18-10-9-12(20(24)23-26)11-16(18)22-21(25)15-7-4-6-14-13-5-2-3-8-17(13)28-19(14)15/h2-11,26H,1H3,(H,22,25)(H,23,24)
InChIKeyRFROQVRGDKTHLN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1NC(=O)c2cccc3c2oc4c3cccc4)C(=O)NO
CACTVS 3.385COc1ccc(cc1NC(=O)c2cccc3c2oc4ccccc34)C(=O)NO
FormulaC21 H16 N2 O5
Name~{N}-[2-methoxy-5-(oxidanylcarbamoyl)phenyl]dibenzofuran-4-carboxamide
ChEMBLCHEMBL4847326
DrugBank
ZINC
PDB chain7p3s Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7p3s Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 12
Resolution1.546 Å
Binding residue
(original residue number in PDB)		K20 H141 H142 D186 H188 F216 H292 Y341
Binding residue
(residue number reindexed from 1)		K19 H140 H141 D177 H179 F207 H278 Y314
Annotation score1
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:7p3s, PDBe:7p3s, PDBj:7p3s
PDBsum7p3s
PubMed34392190
UniProtA5H660

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