Structure of PDB 6gxw Chain C Binding Site BS02

Receptor Information
>6gxw Chain C (length=411) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDS
PSRMYEAVTAFHSTEYVDALKKLQMLHCEELTADDELLMDSFSLNYDCPG
FPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCY
LNDIVLAIHRLVSSTQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHA
SPGFFPGTGTWNMLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPIL
DSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPSLSGYLYAIKKILS
WKVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYF
SRYGPDFELDIDYFPHDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQLY
NLTGMGSLVPR
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 C Residue 805 [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 H141 H142 D186 H188 P291 H292 Y341
Binding residue
(residue number reindexed from 1)		K19 H138 H139 D175 H177 P275 H276 Y313
Annotation score1
Binding affinityMOAD: ic50=440nM
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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