Compound Name

PubChem CID

CDK-2

CDK-6

Binding Energy

(Kcal/mol)

Hydrogen Bonds, Distance (Å)

Interacting Amino Acids

Binding Energy

(Kcal/mol)

Hydrogen Bonds, Distance (Å)

Interacting Amino Acids

Kaempferol

5280863

−7.872

Val64, 2.22.

Val64, Ala144, Asp145, Leu134, Phe146, Phe80, Ala31, Val18.

−9.012

Lys43, 2.33;

Glu61, 2.14;

His100, 2.78;

Val101, 2.25;

Val101, 2.21;

Gln149, 1.71.

Ile19, Val27, Ala41, Lys43, His100, Gln103, Val101, Glu61, Ala162, Leu152, Gln149.

Myricetin

5281672

−8.137

Leu83, 2.13;

Leu83, 2.73;

Asp86, 1.64;

Asp145, 1.89.

Ile10, Val18, Asp86, Ala31, Leu83, Leu134, Phe80, Ala144, Asp145.

−9.622

Lys43, 2.78;

Glu61, 2.51;

Val101, 1.83;

Val101, 2.08;

Asp104, 1.81.

Ile19, Val27, Ala41, Lys43, His100, Glu99, Val101, Glu61, Gln103, Ala162, Asp163, Leu152, Asp163, Gln103.

P-Hydroxycinnamic Acid

637542

−7.149

Leu83, 2.06;

Asp145, 2.16.

Val18, Ala31, Phe82, Leu93, Val64, Ala144, Asp145.

−7.103

Lys43, 2.63;

Val101, 2.00;

Val101, 2.06;

Asp163, 2.39.

Val27, Lys43, His100, Val101, Asp163.

Quercetin

5280343

−8.298

Val64, 1.92;

Glu81, 1.99.

Val18, Asp145, Ala144, Leu134, Ala31, Leu83, Glu81, Val64, Phe80.

−8.559

Glu21, 1.70;

Val101, 2.56;

Asp163, 1.88.

Lys147, Leu152, Ala162, Asp163, Val101, Glu21, Val27, Ala41, His100.