Structure of PDB 6hu2 Chain C Binding Site BS02

Receptor Information
>6hu2 Chain C (length=414) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDS
PSRMYEAVTAFHSTEYVDALKKLQMLHCEELTADDELLMDSFSLNYDCPG
FPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCY
LNDIVLAIHRLVSSTQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHA
SPGFFPGTGTWNLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILD
SLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPSLSGYLYAIKKILSW
KVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFS
RYGPDFELDIDYFPHEKTLDSIQKHHRRILEQLRNYADLNKLIYDYDQVY
QLYNLTGMGSLVPR
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 C Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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 H188 F216 Y341
Binding residue
(residue number reindexed from 1)		K19 H139 G147 H177 F205 Y312
Annotation score1
Binding affinityMOAD: 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

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Molecular Function
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Cellular Component
External links
PDB RCSB:6hu2, PDBe:6hu2, PDBj:6hu2
PDBsum6hu2
PubMed30347148
UniProtA5H660

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