Structure of PDB 5fue Chain A Binding Site BS02

Receptor Information

>5fue Chain A (length=398) Species: 6183 (Schistosoma mansoni)

SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDS
PSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDC
PGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGF
CYLNDIVLAIHRLVSSQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHH
ASPGFFPGTGTWNPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILD
SLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPSLSGYLYAIKKILSW
KVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFS
RYGPDFELDIDYFPDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQLY

Ligand information

• Ligand ID: UV4
• InChI: InChI=1S/C14H10N2O3/c17-13(10-5-2-1-3-6-10)15-12-8-4-7-11(9-12)14(18)16-19/h1-9H,(H,15,17)
• InChIKey: BZGLPPUMZXGKFN-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1ccc(cc1)C(=O)Nc2cccc(c2)C(=O)N=O
  CACTVS 3.385: O=NC(=O)c1cccc(NC(=O)c2ccccc2)c1
  ACDLabs 12.01: c1ccc(C(=O)N=O)cc1NC(=O)c2ccccc2
• Formula: C14 H10 N2 O3
• Name: 3-(benzoylamino)-N-oxobenzamide
• ZINC: ZINC000584905702
• PDB chain: 5fue Chain A Residue 700

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5fue Structure-Based Design and Synthesis of Novel Inhibitors Targeting Hdac8 from Schistosoma Mansoni for the Treatment of Schistosomiasis.
• Resolution: 2.199 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 D176 H178 F206 H275 Y312
• Annotation score: 1
• Binding affinity: MOAD: ic50=468.2nM
  PDBbind-CN: -logKd/Ki=6.33,IC50=468.2nM

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:5fue, PDBe:5fue, PDBj:5fue
• PDBsum: 5fue
• PubMed: 26937828
• UniProt: A5H660