Structure of PDB 6gxw Chain A Binding Site BS02

Receptor Information
>6gxw Chain A (length=397) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDS
PSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDC
PGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGF
CYLNDIVLAIHRLVSSQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHH
ASPGFFPGTGTWNPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILD
SLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPLSGYLYAIKKILSWK
VPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFSR
YGPDFELDIDYFPDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQLY
Ligand information
Ligand IDFGN
InChIInChI=1S/C16H13Cl2NO3/c17-13-5-3-6-14(18)12(13)10-22-15-7-2-1-4-11(15)8-9-16(20)19-21/h1-9,21H,10H2,(H,19,20)/b9-8+
InChIKeyYTQRIEFQVODUBZ-CMDGGOBGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C=CC(=O)NO)OCc2c(cccc2Cl)Cl
CACTVS 3.385ONC(=O)\C=C\c1ccccc1OCc2c(Cl)cccc2Cl
CACTVS 3.385ONC(=O)C=Cc1ccccc1OCc2c(Cl)cccc2Cl
OpenEye OEToolkits 2.0.6c1ccc(c(c1)/C=C/C(=O)NO)OCc2c(cccc2Cl)Cl
FormulaC16 H13 Cl2 N O3
Name(~{E})-3-[2-[[2,6-bis(chloranyl)phenyl]methoxy]phenyl]-~{N}-oxidanyl-prop-2-enamide
ChEMBL
DrugBank
ZINC
PDB chain6gxw 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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PDB6gxw Synthesis, Crystallization Studies, and in vitro Characterization of Cinnamic Acid Derivatives as SmHDAC8 Inhibitors for the Treatment of Schistosomiasis.
Resolution2.071 Å
Binding residue
(original residue number in PDB)		K20 H142 H188 F216 H292 Y341
Binding residue
(residue number reindexed from 1)		K19 H141 H178 F206 H275 Y311
Annotation score1
Binding affinityMOAD: ic50=440nM
PDBbind-CN: -logKd/Ki=3.36,IC50=440uM
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:6gxw, PDBe:6gxw, PDBj:6gxw
PDBsum6gxw
PubMed29806110
UniProtA5H660

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