Table 3 Polar and non-polar interacting residues with compounds in binding pocket of CDK-2 protein

Reference

Dinaciclib

Polar

Gln-131, Lys-9

Non-polar

Asp-86, Asp-92, Glu-12, Glu-162, Gly-11, Thr-158, Thr-160, Thr-165, Tyr-159, Tyr-168, Trp-167, Lys-88, Lys-89, Lys-129, Val-163, Val-164

1

Chlorogenic acid

Polar

Asp-145, His-84, Lys-89, Ile-10

Non-polar

Ala-31, Ala-144, Asn-132, Asp-86, Gln-131, Gln-85, Gly-11, Gly-13, Glu-8, Glu-81, Lys-9,

Lys-33, Lys-20, Leu-148, Leu-298, Leu-134, Leu-83, Phe-80, Phe-82, Val-18, Val-64

2

Quercetin

Polar

Asp-145, His-84

Non-polar

Ala-31, Ala-144, Asn-132, Asp-86, Gln-131, Gln-85, Gly-11, Gly-13, Glu-81, Ile-10,

Lys-33, Lys-89, Leu-83, Leu-134, Leu-298, Phe-80, Phe-82, Val-18, Val-64

3

Ellagic acid

Polar

Asp-145, Asp-86, Leu-83

Non-polar

Ala-31, Ala-144, Asn-132, Gln-131, Gln-85, Glu-81, Glu-12, Gly-11, Gly-13, His-84,

Ile-10, Lys-33, Lys-89, Leu-134, Phe-80, Phe-82, Thr-14, Val-18, Val-64

4

Niazirin

Polar

Asp-145, Asn-132, Gln-131, Lys-89

Non-polar

Ala-31, Ala-144, Asp-86, Gln-85, Glu-8, Gly-11, Gly-13, His-84, Ile-10, Lys-20, Lys-129

, Lys-33, Leu-83, Leu-134, Leu-148, Phe-80, Phe-82, Val-18, Val-64

5

Kaempferol

Polar

Asp-145, His-84

Non-polar

Ala-31, Ala-144, Asn-132, Asp-86, Gln-131, Gln-85, Glu-81, Gly-11, Gly-13, Ile-10, Lys-33, Lys-89, Leu-134, Leu-298, Leu-83, Phe-80, Phe-82, Val-18, Val-64