Structure of PDB 6htg Chain B Binding Site BS01

Receptor Information
>6htg Chain B (length=412) 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
ASPGFFPGTGTWNLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPIL
DSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPSLSGYLYAIKKILS
WKVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYF
SRYGPDFELDIDYFPHEDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQL
YNLTGMGSLVPR
Ligand information
Ligand IDT61
InChIInChI=1S/C14H11ClN2O3/c15-11-7-6-10(14(19)17-20)8-12(11)16-13(18)9-4-2-1-3-5-9/h1-8,20H,(H,16,18)(H,17,19)
InChIKeyBBBOKCZDRCMPOZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385ONC(=O)c1ccc(Cl)c(NC(=O)c2ccccc2)c1
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(=O)Nc2cc(ccc2Cl)C(=O)NO
FormulaC14 H11 Cl N2 O3
Name3-benzamido-4-chloranyl-~{N}-oxidanyl-benzamide
ChEMBLCHEMBL3797843
DrugBank
ZINCZINC000653852787
PDB chain6htg Chain B Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6htg Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants.
Resolution1.939 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 P275 H276 Y313
Annotation score1
Binding affinityMOAD: ic50=67nM
BindingDB: IC50=68nM
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:6htg, PDBe:6htg, PDBj:6htg
PDBsum6htg
PubMed30347148
UniProtA5H660

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