Structure of PDB 6htt Chain A Binding Site BS02

Receptor Information
>6htt Chain A (length=397) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDS
PSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDC
PGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGF
CYLNDIVLAIHRLVSSQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHH
ASPGFFPGTGTWNPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILD
SLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPSLSGYLYAIKKILSW
KVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFS
RYGPDFELDIDYFDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQLY
Ligand information
Ligand IDGQZ
InChIInChI=1S/C14H12N2O3/c17-13(15-12-7-2-1-3-8-12)10-5-4-6-11(9-10)14(18)16-19/h1-9,19H,(H,15,17)(H,16,18)
InChIKeyNXHPVXNYPQJIOB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385ONC(=O)c1cccc(c1)C(=O)Nc2ccccc2
OpenEye OEToolkits 2.0.6c1ccc(cc1)NC(=O)c2cccc(c2)C(=O)NO
FormulaC14 H12 N2 O3
Name~{N}1-oxidanyl-~{N}3-phenyl-benzene-1,3-dicarboxamide
ChEMBLCHEMBL2381520
DrugBank
ZINCZINC000095921741
PDB chain6htt Chain A Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6htt Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants.
Resolution1.748 Å
Binding residue
(original residue number in PDB)		K20 H141 H142 D186 H188 F216 P291 H292 Y341
Binding residue
(residue number reindexed from 1)		K19 H140 H141 D176 H178 F206 P274 H275 Y312
Annotation score1
Binding affinityMOAD: ic50=220nM
PDBbind-CN: -logKd/Ki=6.66,IC50=220nM
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:6htt, PDBe:6htt, PDBj:6htt
PDBsum6htt
PubMed30347148
UniProtA5H660

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