crystal structure of aminoquinazoline 36 bound to Lck
2OG8
Primary Citation
 
 
  •   Molecular Description Hide
    Classification: Transferase
    Structure Weight: 62163.62
    Molecule: Proto-oncogene tyrosine-protein kinase LCK
    Polymer: 1 Type: protein Length: 265
    Chains: A, B
    EC#: 2.7.10.2   
    Fragment: Lck kinase domain, residues 236-498
    Organism: Homo sapiens
    Gene Name: Gene View for LCK
    UniProtKB: Protein Feature View | Search PDB | P06239  
     
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  •   Related Citations in PDB Entry (REMARK 1) Hide
     
  •   Source Hide
    Polymer: 1
    Scientific Name: Homo sapiens   Taxonomy   Common Name: Human Expression System: Insect cell  
     
  •   Related PDB Entries Hide
    Identifier Details
    2OFV   Discovery of Aminoquinazolines as Potent, Orally Bioavailable Inhibitors of Lck: Synthesis, SAR, and in Vivo Anti-Inflammatory Activity 
     
  •   Ligand Chemical Component Hide
    Identifier Formula Name View Interactions
    1N8
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    1N8 C30 H31 F3 N6 O2
    N-{2-[(N,N-DIETHYLGLYCYL)AMINO]-5-(TRIFLUOROMETHYL)PHENYL}- 4-METHYL-3-[2-(METHYLAMINO)QUINAZOLIN-6-YL]BENZAMIDE
    1N8:2OG8
     
  •   External Ligand Annotations Hide
    Identifier   Binding Affinity (Sequence Identity %)
    1N8
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    1N8
    IC50: 0.5 nM (100) - data from BindingDB  
    IC50: 0.5 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 1       
Biological assembly 1 assigned by authors
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  •   Deposition Summary Hide
    Authors:   Huang, X.

    Deposition:   2007-01-05
    Release:   2007-02-27
    Last Modified (REVDAT):   2009-02-24
     
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    2011-07-13
    Version format compliance
     
  •   Experimental Details Hide
    Method:   X-RAY DIFFRACTION
    Exp. Data:
    N/A
    Resolution[Å]:   2.30
    R-Value: 0.247 (work)
    R-Free: 0.300
    Space Group: P 21 21 21
    Unit Cell:
      Length [Å] Angles [°]
    a = 62.69 α = 90.00 
    b = 80.07 β = 90.00 
    c = 132.06 γ = 90.00