Structure of PDB 6htg Chain A Binding Site BS02

Receptor Information
>6htg Chain A (length=399) 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
LDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPLSGYLYAIKKILS
WKVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYF
SRYGPDFELDIDYFPDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQLY
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 A Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure 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]
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 H142 D186 H188 F216 H292 Y341
Binding residue
(residue number reindexed from 1)		K19 H141 D176 H178 F206 H277 Y313
Annotation score1
Binding affinityMOAD: ic50=67nM
PDBbind-CN: -logKd/Ki=7.17,Kd=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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6htg, PDBe:6htg, PDBj:6htg
PDBsum6htg
PubMed30347148
UniProtA5H660

[Back to BioLiP]