Table 6 Binding affinity and interaction profile of test compounds with CDK2.
Compound | Binding Affinity (kcal/mol) | H-Bond Interactions | Hydrophobic Interactions | Number of H-bonds |
|---|---|---|---|---|
1 | −7.792 | None | Ile10, Val18, Ala31, Lys33, Val64, Phe80, Leu134 | 0 |
2a | −8.595 | Lys33 | Ile10, Val18, Ala31, Val64, Phe80, Leu134, Ala144 | 1 |
2b | −9.269 | Lys33, Thr14 | Ile10, Val18, Ala31, Val64, Phe80, Lys129, Leu134, Ala144 | 2 |
2c | −9.312 | Lys33, Thr14 | Ile10, Val18, Ala31, Val64, Phe80, Leu134, Ala144 | 2 |
2d | −9.303 | Lys33, Thr14 | Ile10, Val18, Ala31, Val64, Phe80, Lys129, Leu134, Ala144 | 2 |
2e | −9.090 | Lys33, Val164ᵃ | Ile10, Val18, Ala31, Val64, Phe80, Lys129, Leu134, Ala144 | 2 |
2f | −8.175 | Lys33, Thr14, Gly13ᵃ, Leu83ᵃ | Ile10, Val18, Ala31, Val64, Phe80, Leu134, Ala144 | 4 |
2g | −8.462 | Lys33, Tyr15, Leu83ᵃ, Asn132ᵃ | Ile10, Val18, Ala31, Val64, Phe80, Leu134 | 4 |
2h | −7.949 | Glu81ᵃ, His84ᵃ | Ile10, Val18, Ala31, Lys33, Val64, Phe80, Leu134 | 2 |
2i | −8.105 | Glu12, His84ᵃ | Ile10, Val18, Ala31, Lys33, Val64, Phe80, Leu134 | 2 |
3 | −6.664 | Glu12, Asn132ᵃ, Glu162ᵃ | Val18, Ala144 | 3 |
ATP | −8.460 | Tyr15, Asp86, Gln131, Asp145, Gly13ᵃ | Ile10, Val18, Ala31, Lys33, Lys129, Leu134 | 5 |
