Structure of PDB 6hrq Chain A Binding Site BS01

Receptor Information

>6hrq Chain A (length=401) Species: 6183 (Schistosoma mansoni)

SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDS
PSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDC
PGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGF
CYLNDIVLAIHRLVSSTQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVH
HASPGFFPGTGTWNLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPI
LDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPSLSGYLYAIKKIL
SWKVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSY
FSRYGPDFELDIDYFPLDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQL
Y

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 6hrq Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6hrq Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants.
• Resolution: 1.845 Å
• Binding residue (original residue number in PDB): D186 H188 D285
• Binding residue (residue number reindexed from 1): D177 H179 D270
• Annotation score: 1

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

External links

• PDB: RCSB:6hrq, PDBe:6hrq, PDBj:6hrq
• PDBsum: 6hrq
• PubMed: 30347148
• UniProt: A5H660