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Structure of PDB 6hth Chain C Binding Site BS02

Receptor Information >6hth Chain C (length=407) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDS PSRMYEAVTAFHSTEYVDALKKLQMLHCELTADDELLMDSFSLNYDCPGF PSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYL NDIVLAIHRLVSSQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASP GFFPGTGTWNMIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLN IVIQPSYVVVQCGADCLATDPHRIFRLTNFYPLSGYLYAIKKILSWKVPT LILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFSRYGP DFELDIDYFPHEDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQLYNLTG MGSLVPR

Ligand information Ligand ID GQN InChI InChI=1S/C21H18N2O4/c1-27-19-12-11-17(21(25)23-26)13-18(19)22-20(24)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-13,26H,1H3,(H,22,24)(H,23,25) InChIKey MRHRACKJKBOJEI-UHFFFAOYSA-N SMILES Software SMILES CACTVS 3.385 OpenEye OEToolkits 2.0.6 COc1ccc(cc1NC(=O)c2ccc(cc2)c3ccccc3)C(=O)NO Formula C21 H18 N2 O4 Name 4-methoxy-~{N}-oxidanyl-3-[(4-phenylphenyl)carbonylamino]benzamide ChEMBL CHEMBL3800394 DrugBank ZINC ZINC000653841655 PDB chain 6hth Chain C Residue 504 [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 6hth Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants. Resolution 1.95 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 D96 H137 H138 D173 H175 F203 P271 H272 Y308 Annotation score 1 Binding affinity MOAD: ic50=75nM BindingDB: IC50=76nM

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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