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Structure of PDB 6gx3 Chain B Binding Site BS03

Receptor Information >6gx3 Chain B (length=408) 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 PGFFPGTGTWNIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLN IVIQPSYVVVQCGADCLATDPHRIFRLTNFYPSLSGYLYAIKKILSWKVP TLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFSRYG PDFELDIDYFPHEDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQLYNLT GMGSLVPR

Ligand information Ligand ID FF2 InChI InChI=1S/C9H6ClNO2S/c10-6-2-1-3-7-5(6)4-8(14-7)9(12)11-13/h1-4,13H,(H,11,12) InChIKey IHGVZTXLHUWVIA-UHFFFAOYSA-N SMILES Software SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc(s2)C(=O)NO)c(c1)Cl CACTVS 3.385 ONC(=O)c1sc2cccc(Cl)c2c1 Formula C9 H6 Cl N O2 S Name 4-chloranyl-~{N}-oxidanyl-1-benzothiophene-2-carboxamide ChEMBL CHEMBL2403448 DrugBank ZINC ZINC000096924290 PDB chain 6gx3 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 6gx3 Synthesis, Crystallization Studies, and in vitro Characterization of Cinnamic Acid Derivatives as SmHDAC8 Inhibitors for the Treatment of Schistosomiasis. Resolution 2.1 Å Binding residue (original residue number in PDB) E131 L327 K330 V331 V361 Binding residue (residue number reindexed from 1) E127 L295 K298 V299 V329 Annotation score 1 Binding affinity MOAD: 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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