Structure of PDB 6gx3 Chain C Binding Site BS03

Receptor Information
>6gx3 Chain C (length=408) 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
SPGFFPGTGTWNIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSL
NIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPLSGYLYAIKKILSWKVP
TLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFSRYG
PDFELDIDYFPHLDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQLYNLT
GMGSLVPR
Ligand information
Ligand IDFF2
InChIInChI=1S/C9H6ClNO2S/c10-6-2-1-3-7-5(6)4-8(14-7)9(12)11-13/h1-4,13H,(H,11,12)
InChIKeyIHGVZTXLHUWVIA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(cc(s2)C(=O)NO)c(c1)Cl
CACTVS 3.385ONC(=O)c1sc2cccc(Cl)c2c1
FormulaC9 H6 Cl N O2 S
Name4-chloranyl-~{N}-oxidanyl-1-benzothiophene-2-carboxamide
ChEMBLCHEMBL2403448
DrugBank
ZINCZINC000096924290
PDB chain6gx3 Chain C Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6gx3 Synthesis, Crystallization Studies, and in vitro Characterization of Cinnamic Acid Derivatives as SmHDAC8 Inhibitors for the Treatment of Schistosomiasis.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E131 V132 L327 K330 V331 V361
Binding residue
(residue number reindexed from 1)		E128 V129 L295 K298 V299 V329
Annotation score1
Binding affinityMOAD: ic50=250nM
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:6gx3, PDBe:6gx3, PDBj:6gx3
PDBsum6gx3
PubMed29806110
UniProtA5H660

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