Structure of PDB 6hu1 Chain D Binding Site BS02

Receptor Information
>6hu1 Chain D (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
ASPGFFPGTGTWNMLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPI
LDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPNSLSGYLYAIKKI
LSWKVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHS
YFSRYGPDFELDIDYFPHDSIQKHHRRILEQLRNYADLNKLIYDYDQ
Ligand information
Ligand IDGT2
InChIInChI=1S/C14H9Cl3N2O3/c15-8-2-3-9(11(17)6-8)14(21)18-12-5-7(13(20)19-22)1-4-10(12)16/h1-6,22H,(H,18,21)(H,19,20)
InChIKeyUYUPOQDZJBPUTQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(cc1C(=O)NO)NC(=O)c2ccc(cc2Cl)Cl)Cl
CACTVS 3.385ONC(=O)c1ccc(Cl)c(NC(=O)c2ccc(Cl)cc2Cl)c1
FormulaC14 H9 Cl3 N2 O3
Name4-chloranyl-3-[(2,4-dichlorophenyl)carbonylamino]-~{N}-oxidanyl-benzamide
ChEMBLCHEMBL3797232
DrugBank
ZINCZINC000653848799
PDB chain6hu1 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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PDB6hu1 Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants.
Resolution1.996 Å
Binding residue
(original residue number in PDB)		K20 H142 G150 H188 F216 H292 Y341
Binding residue
(residue number reindexed from 1)		K19 H141 G149 H178 F206 H277 Y315
Annotation score1
Binding affinityMOAD: ic50=191nM
BindingDB: IC50=191nM
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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Biological Process
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Cellular Component
External links
PDB RCSB:6hu1, PDBe:6hu1, PDBj:6hu1
PDBsum6hu1
PubMed30347148
UniProtA5H660

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