Structure of PDB 6gx3 Chain A Binding Site BS01

Receptor Information

>6gx3 Chain A (length=397) Species: 6183 (Schistosoma mansoni)

SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDS
PSRMYEAVTAFHSTEYVDALKKLQMLHCEEELTADDELLMDSFSLNYDCP
GFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFC
YLNDIVLAIHRLVSSQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHA
SPGFFPGTGTWNLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILD
SLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPLSGYLYAIKKILSWK
VPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFSR
YGPDFELDIDYFPDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQLY

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: 6gx3 Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6gx3 Synthesis, Crystallization Studies, and in vitro Characterization of Cinnamic Acid Derivatives as SmHDAC8 Inhibitors for the Treatment of Schistosomiasis.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): D186 H188 D285
• Binding residue (residue number reindexed from 1): D175 H177 D268
• 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:6gx3, PDBe:6gx3, PDBj:6gx3
• PDBsum: 6gx3
• PubMed: 29806110
• UniProt: A5H660