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Structure of PDB 6gxu Chain B Binding Site BS02

Receptor Information >6gxu Chain B (length=410) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDS PSRMYEAVTAFHSTEYVDALKKLQMLHCELTADDELLMDSFSLNYDCPGF PSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYL NDIVLAIHRLVSSTQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHAS PGFFPGTGTWNLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDS LNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPSLSGYLYAIKKILSWK VPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFSR YGPDFELDIDYFPHEDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQLYN LTGMGSLVPR

Ligand information Ligand ID FG8 InChI InChI=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+ InChIKey LOPNSVKBMZZEHH-BJMVGYQFSA-N SMILES Software SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)C=CC(=O)NO)Sc2ccc(cc2)Cl OpenEye OEToolkits 2.0.6 c1ccc(c(c1)/C=C/C(=O)NO)Sc2ccc(cc2)Cl CACTVS 3.385 ONC(=O)\C=C\c1ccccc1Sc2ccc(Cl)cc2 CACTVS 3.385 ONC(=O)C=Cc1ccccc1Sc2ccc(Cl)cc2 Formula C15 H12 Cl N O2 S Name (~{E})-3-[2-(4-chlorophenyl)sulfanylphenyl]-~{N}-oxidanyl-prop-2-enamide ChEMBL CHEMBL4872913 DrugBank ZINC PDB chain 6gxu Chain B Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 6gxu Synthesis, Crystallization Studies, and in vitro Characterization of Cinnamic Acid Derivatives as SmHDAC8 Inhibitors for the Treatment of Schistosomiasis. Resolution 1.917 Å Binding residue (original residue number in PDB) K20 H141 H142 D186 H188 F216 H292 Y341 Binding residue (residue number reindexed from 1) K19 H137 H138 D174 H176 F204 H274 Y311 Annotation score 1 Binding affinity MOAD: ic50=180nM

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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