Structure of PDB 6hth Chain D Binding Site BS03

Receptor Information
>6hth Chain D (length=384) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDS
PSRMYEAVTAFHSTEYVDALKKLQMLHCEELTADDELLMDSFSLNYDCPG
FPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCY
LNDIVLAIHRLVSSTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASP
GFFPGTGTWNLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSL
NIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPSLSGYLYAIKKILSWKV
PTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFSRY
GPDFELDIDYFPSIQKHHRRILEQLRNYADLNKL
Ligand information
Ligand IDGQN
InChIInChI=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)
InChIKeyMRHRACKJKBOJEI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.6		COc1ccc(cc1NC(=O)c2ccc(cc2)c3ccccc3)C(=O)NO
FormulaC21 H18 N2 O4
Name4-methoxy-~{N}-oxidanyl-3-[(4-phenylphenyl)carbonylamino]benzamide
ChEMBLCHEMBL3800394
DrugBank
ZINCZINC000653841655
PDB chain6hth Chain D Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hth Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		K20 D100 H141 H142 G150 D186 H188 F216 P291 H292 Y341
Binding residue
(residue number reindexed from 1)		K19 D97 H138 H139 G147 D173 H175 F203 P272 H273 Y310
Annotation score1
Binding affinityMOAD: 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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Molecular Function
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Cellular Component
External links
PDB RCSB:6hth, PDBe:6hth, PDBj:6hth
PDBsum6hth
PubMed30347148
UniProtA5H660

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