Structure of PDB 6hu2 Chain A Binding Site BS02

Receptor Information
>6hu2 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
CYLNDIVLAIHRLVSSTRQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSV
HHASPGFFPGTGTWNLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGP
ILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPSLSGYLYAIKKI
LSWKVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHS
YFSRYGPDFELDIDYFPDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQL
Y
Ligand information
Ligand IDT34
InChIInChI=1S/C15H16N2O2/c1-11-7-8-13(15(18)17-19)9-14(11)16-10-12-5-3-2-4-6-12/h2-9,16,19H,10H2,1H3,(H,17,18)
InChIKeyPZBARTUEWCQNSN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.6		Cc1ccc(cc1NCc2ccccc2)C(=O)NO
FormulaC15 H16 N2 O2
Name4-methyl-~{N}-oxidanyl-3-[(phenylmethyl)amino]benzamide
ChEMBLCHEMBL4101727
DrugBank
ZINC
PDB chain6hu2 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]
PDB6hu2 Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants.
Resolution1.986 Å
Binding residue
(original residue number in PDB)		K20 H142 G150 D186 H188 F216 H292 Y341
Binding residue
(residue number reindexed from 1)		K19 H141 G149 D178 H180 F208 H278 Y315
Annotation score1
Binding affinityMOAD: ic50=1260nM
PDBbind-CN: -logKd/Ki=5.90,IC50=1260nM
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:6hu2, PDBe:6hu2, PDBj:6hu2
PDBsum6hu2
PubMed30347148
UniProtA5H660

[Back to BioLiP]