JAK1 kinase (JH1 domain) in complex with the inhibitor (TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXYL)ACETONITRILE
4IVC
Primary Citation
 
 
  •   Molecular Description Hide
    Classification: Transferase/transferase Inhibitor
    Structure Weight: 70140.59
    Molecule: Tyrosine-protein kinase JAK1
    Polymer: 1 Type: protein Length: 302
    Chains: A, B
    EC#: 2.7.10.2   
    Fragment: UNP residues 854-1154
    Organism: Homo sapiens
    Gene Names: Gene View for JAK1 JAK1A JAK1B
    UniProtKB: Protein Feature View | Search PDB | P23458  
     
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  •   Source Hide
    Polymer: 1
    Scientific Name: Homo sapiens   Taxonomy   Common Name: Human Expression System: Spodoptera frugiperda  
     
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    Identifier Details
    4IVA    
    4IVB    
    4IVD    
     
  •   Ligand Chemical Component Hide
    Identifier Formula Name View Interactions
    1J6
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    1J6 C18 H21 N5 O
    (trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5- d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile
    1J6:4IVC
     
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    Identifier   Binding Affinity (Sequence Identity %)
    1J6
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    1J6
    N/Ain BindingDB
    Ki: 0.1 nM - data from BindingMOAD  
    N/Ain PDBbind
     
  •   Modified Residues Hide
    Identifier Formula Parent Type
    PTR
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    PTR C9 H12 N O6 P TYR lPeptideLinking
     
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  •   Structural Biology Knowledgebase Data Hide
     
 
Data in orange boxes are gathered from external resources (when available).
  Biological Assembly 1       
Biological assembly 1 assigned by authors and generated by PISA (software)
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  •   Deposition Summary Hide
    Authors:   Eigenbrot, C.,  Shia, S.

    Deposition:   2013-01-22
    Release:   2013-05-22
    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]:   2.35
    R-Value: 0.200 (obs.)
    R-Free: 0.263
    Space Group: P 1 21 1
    Unit Cell:
      Length [Å] Angles [°]
    a = 42.33 α = 90.00 
    b = 172.87 β = 94.75 
    c = 44.12 γ = 90.00