Structure of PDB 6tld Chain A Binding Site BS01

Receptor Information

>6tld Chain A (length=400) Species: 6183 (Schistosoma mansoni)

SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDS
PSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDC
PGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGF
CYLNDIVLAIHRLVSSQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHH
ASPGFFPGTGTWNKLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPI
LDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPSLSGYLYAIKKIL
SWKVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSY
FSRYGPDFELDIDYFPDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQLY

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: 6tld Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6tld Structure-Based Design, Synthesis, and Biological Evaluation of Triazole-Based smHDAC8 Inhibitors.
• Resolution: 1.61 Å
• Binding residue (original residue number in PDB): D186 H188 D285
• Binding residue (residue number reindexed from 1): D176 H178 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:6tld, PDBe:6tld, PDBj:6tld
• PDBsum: 6tld
• PubMed: 31816172
• UniProt: A5H660