Structure of PDB 6hu0 Chain A Binding Site BS02

Receptor Information
>6hu0 Chain A (length=387) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDS
PSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDC
PGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGF
CYLNDIVLAIHRLVSSTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHA
SPGFFPGTGTWNPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDS
LNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPNLSGYLYAIKKILSWK
VPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFSR
YGPDFELDIDYFPDSIQKHHRRILEQLRNYADLNKLI
Ligand information
Ligand IDT86
InChIInChI=1S/C15H12Cl2N2O4/c1-23-13-5-2-8(14(20)19-22)6-12(13)18-15(21)10-4-3-9(16)7-11(10)17/h2-7,22H,1H3,(H,18,21)(H,19,20)
InChIKeyDSWXYOCCSDFQSQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(cc1NC(=O)c2ccc(cc2Cl)Cl)C(=O)NO
CACTVS 3.385COc1ccc(cc1NC(=O)c2ccc(Cl)cc2Cl)C(=O)NO
FormulaC15 H12 Cl2 N2 O4
Name3-[(2,4-dichlorophenyl)carbonylamino]-4-methoxy-~{N}-oxidanyl-benzamide
ChEMBLCHEMBL3797442
DrugBank
ZINCZINC000653841632
PDB chain6hu0 Chain A Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hu0 Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants.
Resolution1.746 Å
Binding residue
(original residue number in PDB)		K20 D100 H141 H142 G150 D186 H188 F216 H292 Y341
Binding residue
(residue number reindexed from 1)		K19 D99 H140 H141 G149 D175 H177 F205 H274 Y311
Annotation score1
Binding affinityMOAD: ic50=122nM
PDBbind-CN: -logKd/Ki=6.91,IC50=122nM
BindingDB: IC50=120nM
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:6hu0, PDBe:6hu0, PDBj:6hu0
PDBsum6hu0
PubMed30347148
UniProtA5H660

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