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  • Data Discovery Studio

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    azzatul amira
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    From Discovery Studio Visualizer

    Original Title

    DATA DISCOVERY STUDIO

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    From Discovery Studio Visualizer

    Copyright:

    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd
    Flag for inappropriate content
    79 views15 pages

    Data Discovery Studio

    Uploaded by

    azzatul amira
    From Discovery Studio Visualizer

    Copyright:

    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd
    Flag for inappropriate content
    of 15

    COMPOUND NAME PROTEIN BONDING HYDROGEN HYDROPHOBIC

    RECEPTOR ENERGY BOND BOND


    (Kcal/mol)
    Curcumin -7.3 NAG 661:O7, -
    GLU67:OE1
    Gallic acid -6.1 NAG 661:O7, -
    GLU67:OE1
    Artemisinin Cyclooxgenase-2 -7.2 NAG 661:O7, -
    (PBD ID: 5COX) GLU67:OE1
    Andrographolide -7.3 NAG 661:O7, -
    GLU67:OE1
    Rosmarinic Acid -6.6 NAG 661:O7, -
    GLU67:OE1
    Flurbiprofen (drug) -6.6 NAG 661:O7, -
    GLU67:OE1
    CURCUMIN – 5COX

    Name A:NAG661:C3 - A:GLU67:OE1


    ID 0
    Visible Yes
    Visibility Locked No
    Color 220 255 220
    Parent Ligand Non-bond Monitor
    XYZ 30.077000 -6.467500 -6.636000
    Distance 3.712722
    Category Hydrogen Bond
    Types Carbon Hydrogen Bond
    From A:NAG661:C3
    From Chemistry H-Donor
    To A:GLU67:OE1
    To Chemistry H-Acceptor
    Angle XDA 19.566513
    Angle DAY 100.293091

    Name A:NAG661:H2 - A:GLU67:OE1


    ID 0
    Visible Yes
    Visibility Locked No
    Color 0 255 0
    Parent Ligand Non-bond Monitor
    XYZ 30.826500 -6.890500 -5.689000
    Distance 2.965749
    Category Hydrogen Bond
    Types Conventional Hydrogen Bond
    From A:NAG661:H2
    From Chemistry H-Donor
    To A:GLU67:OE1
    To Chemistry H-Acceptor
    Angle DHA 133.944077
    Angle HAY 113.685989

    Name A:ASN68:HD2 - A:NAG661:O7


    ID 0
    Visible Yes
    Visibility Locked No
    Color 0 255 0
    Parent Ligand Non-bond Monitor
    XYZ 28.559500 -4.084000 -2.981500
    Distance 1.978388
    Category Hydrogen Bond
    Types Conventional Hydrogen Bond
    From A:ASN68:HD2
    From Chemistry H-Donor
    To A:NAG661:O7
    To Chemistry H-Acceptor
    Angle DHA 119.142181
    Angle HAY 112.279182
    GALLIC ACID – 5COX

    Name A:ASN68:HD2 - A:NAG661:O7


    ID 0
    Visible Yes
    Visibility Locked No
    Color 0 255 0
    Parent Ligand Non-bond Monitor
    XYZ 28.559500 -4.084000 -2.981500
    Distance 1.978388
    Category Hydrogen Bond
    Types Conventional Hydrogen Bond
    From A:ASN68:HD2
    From Chemistry H-Donor
    To A:NAG661:O7
    To Chemistry H-Acceptor
    Angle DHA 119.142181
    Angle HAY 112.279182
    Name A:NAG661:H2 - A:GLU67:OE1
    ID 0
    Visible Yes
    Visibility Locked No
    Color 0 255 0
    Parent Ligand Non-bond Monitor
    XYZ 30.826500 -6.890500 -5.689000
    Distance 2.965749
    Category Hydrogen Bond
    Types Conventional Hydrogen Bond
    From A:NAG661:H2
    From Chemistry H-Donor
    To A:GLU67:OE1
    To Chemistry H-Acceptor
    Angle DHA 133.944077
    Angle HAY 113.685989

    Name A:NAG661:C3 - A:GLU67:OE1


    ID 0
    Visible Yes
    Visibility Locked No
    Color 220 255 220
    Parent Ligand Non-bond Monitor
    XYZ 30.077000 -6.467500 -6.636000
    Distance 3.712722
    Category Hydrogen Bond
    Types Carbon Hydrogen Bond
    From A:NAG661:C3
    From Chemistry H-Donor
    To A:GLU67:OE1
    To Chemistry H-Acceptor
    Angle XDA 19.566513
    Angle DAY 100.293091
    ARTEMISININ—5COX

    Name A:NAG661:C3 - A:GLU67:OE1


    ID 0
    Visible Yes
    Visibility Locked No
    Color 220 255 220
    Parent Ligand Non-bond Monitor
    XYZ 30.077000 -6.467500 -6.636000
    Distance 3.712722
    Category Hydrogen Bond
    Types Carbon Hydrogen Bond
    From A:NAG661:C3
    From Chemistry H-Donor
    To A:GLU67:OE1
    To Chemistry H-Acceptor
    Angle XDA 19.566513
    Angle DAY 100.293091
    Name A:NAG661:H2 - A:GLU67:OE1
    ID 0
    Visible Yes
    Visibility Locked No
    Color 0 255 0
    Parent Ligand Non-bond Monitor
    XYZ 30.826500 -6.890500 -5.689000
    Distance 2.965749
    Category Hydrogen Bond
    Types Conventional Hydrogen Bond
    From A:NAG661:H2
    From Chemistry H-Donor
    To A:GLU67:OE1
    To Chemistry H-Acceptor
    Angle DHA 133.944077
    Angle HAY 113.685989

    Name A:ASN68:HD2 - A:NAG661:O7


    ID 0
    Visible Yes
    Visibility Locked No
    Color 0 255 0
    Parent Ligand Non-bond Monitor
    XYZ 28.559500 -4.084000 -2.981500
    Distance 1.978388
    Category Hydrogen Bond
    Types Conventional Hydrogen Bond
    From A:ASN68:HD2
    From Chemistry H-Donor
    To A:NAG661:O7
    To Chemistry H-Acceptor
    Angle DHA 119.142181
    Angle HAY 112.279182
    ANDROGRAPHOLIDE –5COX

    Name A:ASN68:HD2 - A:NAG661:O7


    ID 0
    Visible Yes
    Visibility Locked No
    Color 0 255 0
    Parent Ligand Non-bond Monitor
    XYZ 28.559500 -4.084000 -2.981500
    Distance 1.978388
    Category Hydrogen Bond
    Types Conventional Hydrogen Bond
    From A:ASN68:HD2
    From Chemistry H-Donor
    To A:NAG661:O7
    To Chemistry H-Acceptor
    Angle DHA 119.142181
    Angle HAY 112.279182
    Name A:NAG661:H2 - A:GLU67:OE1
    ID 0
    Visible Yes
    Visibility Locked No
    Color 0 255 0
    Parent Ligand Non-bond Monitor
    XYZ 30.826500 -6.890500 -5.689000
    Distance 2.965749
    Category Hydrogen Bond
    Types Conventional Hydrogen Bond
    From A:NAG661:H2
    From Chemistry H-Donor
    To A:GLU67:OE1
    To Chemistry H-Acceptor
    Angle DHA 133.944077
    Angle HAY 113.685989

    Name A:NAG661:C3 - A:GLU67:OE1


    ID 0
    Visible Yes
    Visibility Locked No
    Color 220 255 220
    Parent Ligand Non-bond Monitor
    XYZ 30.077000 -6.467500 -6.636000
    Distance 3.712722
    Category Hydrogen Bond
    Types Carbon Hydrogen Bond
    From A:NAG661:C3
    From Chemistry H-Donor
    To A:GLU67:OE1
    To Chemistry H-Acceptor
    Angle XDA 19.566513
    Angle DAY 100.293091
    ROSMARINIC ACID + 5COX

    Name A:ASN68:HD2 - A:NAG661:O7


    ID 0
    Visible Yes
    Visibility Locked No
    Color 0 255 0
    Parent Ligand Non-bond Monitor
    XYZ 28.559500 -4.084000 -2.981500
    Distance 1.978388
    Category Hydrogen Bond
    Types Conventional Hydrogen Bond
    From A:ASN68:HD2
    From Chemistry H-Donor
    To A:NAG661:O7
    To Chemistry H-Acceptor
    Angle DHA 119.142181
    Angle HAY 112.279182
    Name A:NAG661:H2 - A:GLU67:OE1
    ID 0
    Visible Yes
    Visibility Locked No
    Color 0 255 0
    Parent Ligand Non-bond Monitor
    XYZ 30.826500 -6.890500 -5.689000
    Distance 2.965749
    Category Hydrogen Bond
    Types Conventional Hydrogen Bond
    From A:NAG661:H2
    From Chemistry H-Donor
    To A:GLU67:OE1
    To Chemistry H-Acceptor
    Angle DHA 133.944077
    Angle HAY 113.685989

    Name A:NAG661:C3 - A:GLU67:OE1


    ID 0
    Visible Yes
    Visibility Locked No
    Color 220 255 220
    Parent Ligand Non-bond Monitor
    XYZ 30.077000 -6.467500 -6.636000
    Distance 3.712722
    Category Hydrogen Bond
    Types Carbon Hydrogen Bond
    From A:NAG661:C3
    From Chemistry H-Donor
    To A:GLU67:OE1
    To Chemistry H-Acceptor
    Angle XDA 19.566513
    Angle DAY 100.293091
    FLURBIPROFEN + 5COX

    Name A:NAG661:H2 - A:GLU67:OE1


    ID 0
    Visible Yes
    Visibility Locked No
    Color 0 255 0
    Parent Ligand Non-bond Monitor
    XYZ 30.826500 -6.890500 -5.689000
    Distance 2.965749
    Category Hydrogen Bond
    Types Conventional Hydrogen Bond
    From A:NAG661:H2
    From Chemistry H-Donor
    To A:GLU67:OE1
    To Chemistry H-Acceptor
    Angle DHA 133.944077
    Angle HAY 113.685989
    Name A:NAG661:C3 - A:GLU67:OE1
    ID 0
    Visible Yes
    Visibility Locked No
    Color 220 255 220
    Parent Ligand Non-bond Monitor
    XYZ 30.077000 -6.467500 -6.636000
    Distance 3.712722
    Category Hydrogen Bond
    Types Carbon Hydrogen Bond
    From A:NAG661:C3
    From Chemistry H-Donor
    To A:GLU67:OE1
    To Chemistry H-Acceptor
    Angle XDA 19.566513
    Angle DAY 100.293091

    Name A:ASN68:HD2 - A:NAG661:O7


    ID 0
    Visible Yes
    Visibility Locked No
    Color 0 255 0
    Parent Ligand Non-bond Monitor
    XYZ 28.559500 -4.084000 -2.981500
    Distance 1.978388
    Category Hydrogen Bond
    Types Conventional Hydrogen Bond
    From A:ASN68:HD2
    From Chemistry H-Donor
    To A:NAG661:O7
    To Chemistry H-Acceptor
    Angle DHA 119.142181
    Angle HAY 112.279182
    FLURIBIPROFEN + 5COX

    Name A:NAG661:C3 - A:GLU67:OE1


    ID 0
    Visible Yes
    Visibility Locked No
    Color 220 255 220
    Parent Ligand Non-bond Monitor
    XYZ 30.077000 -6.467500 -6.636000
    Distance 3.712722
    Category Hydrogen Bond
    Types Carbon Hydrogen Bond
    From A:NAG661:C3
    From Chemistry H-Donor
    To A:GLU67:OE1
    To Chemistry H-Acceptor
    Angle XDA 19.566513
    Angle DAY 100.293091
    Name A:NAG661:H2 - A:GLU67:OE1
    ID 0
    Visible Yes
    Visibility Locked No
    Color 0 255 0
    Parent Ligand Non-bond Monitor
    XYZ 30.826500 -6.890500 -5.689000
    Distance 2.965749
    Category Hydrogen Bond
    Types Conventional Hydrogen Bond
    From A:NAG661:H2
    From Chemistry H-Donor
    To A:GLU67:OE1
    To Chemistry H-Acceptor
    Angle DHA 133.944077
    Angle HAY 113.685989

    Name A:ASN68:HD2 - A:NAG661:O7


    ID 0
    Visible Yes
    Visibility Locked No
    Color 0 255 0
    Parent Ligand Non-bond Monitor
    XYZ 28.559500 -4.084000 -2.981500
    Distance 1.978388
    Category Hydrogen Bond
    Types Conventional Hydrogen Bond
    From A:ASN68:HD2
    From Chemistry H-Donor
    To A:NAG661:O7
    To Chemistry H-Acceptor
    Angle DHA 119.142181
    Angle HAY 112.279182

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