Structure of PDB 6htz Chain A Binding Site BS02

Receptor Information
>6htz Chain A (length=401) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDS
PSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDC
PGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGF
CYLNDIVLAIHRLVSSTQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVH
HASPGFFPGTGTWNLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPI
LDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPSLSGYLYAIKKIL
SWKVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSY
FSRYGPDFELDIDYFPLDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQL
Y
Ligand information
Ligand IDGRK
InChIInChI=1S/C16H16N2O4/c1-22-14-8-7-12(16(20)18-21)10-13(14)17-15(19)9-11-5-3-2-4-6-11/h2-8,10,21H,9H2,1H3,(H,17,19)(H,18,20)
InChIKeyDFZIVCDTMKHRDI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.6		COc1ccc(cc1NC(=O)Cc2ccccc2)C(=O)NO
FormulaC16 H16 N2 O4
Name4-methoxy-~{N}-oxidanyl-3-(2-phenylethanoylamino)benzamide
ChEMBLCHEMBL3799265
DrugBank
ZINCZINC000653851521
PDB chain6htz 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]
PDB6htz Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants.
Resolution1.841 Å
Binding residue
(original residue number in PDB)		K20 H141 H142 G150 D186 H188 F216 Y341
Binding residue
(residue number reindexed from 1)		K19 H140 H141 G149 D177 H179 F207 Y314
Annotation score1
Binding affinityMOAD: ic50=183nM
PDBbind-CN: -logKd/Ki=6.74,IC50=183nM
BindingDB: IC50=183nM
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:6htz, PDBe:6htz, PDBj:6htz
PDBsum6htz
PubMed30347148
UniProtA5H660

[Back to BioLiP]