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Crystal Structure of human SIRT3 with ELT inhibitor 11c [N-{2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl}-N'-ethylthiophene-2,5-dicarboxamide]
4JSR
Primary Citation
 
 
  •   Molecular Description Hide
    Classification: Hydrolase/hydrolase Inhibitor
    Structure Weight: 32164.59
    Molecule: NAD-dependent protein deacetylase sirtuin-3, mitochondrial
    Polymer: 1 Type: protein Length: 285
    Chains: A
    EC#: 3.5.1   
    Fragment: UNP residues 118-399
    Organism: Homo sapiens
    Gene Names: Gene View for SIRT3 SIR2L3
    UniProtKB: Protein Feature View | Search PDB | Q9NTG7  
     
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  •   Source Hide
    Polymer: 1
    Scientific Name: Homo sapiens   Taxonomy   Common Name: Human Expression System: Escherichia coli  
     
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    Identifier Details
    4JT8   
    4JT9   
     
  •   Ligand Chemical Component Hide
    Identifier Formula Name View Interactions
    1NQ
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    1NQ C22 H26 N6 O3 S2
    N-{2-[1-(6-carbamoylthieno[3,2-d]pyrimidin- 4-yl)piperidin-4-yl]ethyl}-N'-ethylthiophene- 2,5-dicarboxamide
    1NQ:4JSR
    ZN
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    ZN Zn
    ZINC ION
     
  •   External Ligand Annotations Hide
    Identifier   Binding Affinity (Sequence Identity %)
    1NQ
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    1NQ
    N/Ain BindingDB
    IC50: 4 nM - data from BindingMOAD  
    N/Ain PDBbind
     
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  •   Structural Biology Knowledgebase Data Hide
     
 
Data in orange boxes are gathered from external resources (when available).
 
  Biological Assembly       
Biological assembly 1 assigned by authors and generated by PISA (software)
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  •   Deposition Summary Hide
    Authors:   Dai, H.

    Deposition:   2013-03-22
    Release:   2013-04-24
    Last Modified (REVDAT):   2013-07-03
     
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    2013-07-03
    Citation
     
  •   Experimental Details Hide
    Method:   X-RAY DIFFRACTION
    Exp. Data:
      Structure Factors
    EDS  
    Resolution[Å]:   1.70
    R-Value: 0.200 (obs.)
    R-Free: 0.228
    Space Group: P 65
    Unit Cell:
      Length [Å] Angles [°]
    a = 119.32 α = 90.00 
    b = 119.32 β = 90.00 
    c = 44.53 γ = 120.00