Structure of PDB 6gxu Chain A Binding Site BS02

Receptor Information
>6gxu Chain A (length=391) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDS
PSRMYEAVTAFHSTEYVDALKKLQMLHCEEKLTADDELLMDSFSLNYDCP
GFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFC
YLNDIVLAIHRLVSSQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHA
SPGFFPGTGTWNLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILD
SLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPSLSGYLYAIKKILSW
KVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFS
RYGPDFELDIDYFPDSIQKHHRRILEQLRNYADLNKLIYDY
Ligand information
Ligand IDFG8
InChIInChI=1S/C15H12ClNO2S/c16-12-6-8-13(9-7-12)20-14-4-2-1-3-11(14)5-10-15(18)17-19/h1-10,19H,(H,17,18)/b10-5+
InChIKeyLOPNSVKBMZZEHH-BJMVGYQFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C=CC(=O)NO)Sc2ccc(cc2)Cl
OpenEye OEToolkits 2.0.6c1ccc(c(c1)/C=C/C(=O)NO)Sc2ccc(cc2)Cl
CACTVS 3.385ONC(=O)\C=C\c1ccccc1Sc2ccc(Cl)cc2
CACTVS 3.385ONC(=O)C=Cc1ccccc1Sc2ccc(Cl)cc2
FormulaC15 H12 Cl N O2 S
Name(~{E})-3-[2-(4-chlorophenyl)sulfanylphenyl]-~{N}-oxidanyl-prop-2-enamide
ChEMBLCHEMBL4872913
DrugBank
ZINC
PDB chain6gxu 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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PDB6gxu Synthesis, Crystallization Studies, and in vitro Characterization of Cinnamic Acid Derivatives as SmHDAC8 Inhibitors for the Treatment of Schistosomiasis.
Resolution1.917 Å
Binding residue
(original residue number in PDB)		K20 D100 H141 H142 D186 H188 F216 P291 H292 Y341
Binding residue
(residue number reindexed from 1)		K19 D98 H139 H140 D175 H177 F205 P274 H275 Y312
Annotation score1
Binding affinityMOAD: ic50=180nM
PDBbind-CN: -logKd/Ki=3.74,IC50=180uM
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:6gxu, PDBe:6gxu, PDBj:6gxu
PDBsum6gxu
PubMed29806110
UniProtA5H660

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