Table 6 Docking Results and various interactions of the template, the designed compounds and Sunitinib
S/NO | Mol Dock Score | Rerank score | Amino acid types | Bond Type | Interactions | Bond distance |
|---|---|---|---|---|---|---|
Template (11) | − 161.031 | − 70.669 | ARG1027 | Hydrogen bond | Conventional H-bond | 1.50848 |
LEU1049 | Hydrogen bond | Conventional H-bond | 1.83371 | |||
PHE845 | Hydrogen bond | Conventional H-bond | 1.56865 | |||
LEU1067 | Hydrogen bond | Carbon Hydrogen bond | 3.09219 | |||
PRO1068 | Hydrogen bond | Carbon Hydrogen bond | 2.00453 | |||
MET1072 | Hydrogen bond | Carbon Hydrogen bond | 2.84089 | |||
ARG1027 | Hydrogen bond | Carbon Hydrogen bond | 2.99178 | |||
ASP1028 | Electrostatic | Pi-Anion | 4.64831 | |||
PRO1068 | Hydrophobic | Alkyl | 4.51888 | |||
MET1072 | Hydrophobic | Alkyl | 3.88605 | |||
ALA844 | Hydrophobic | Pi-Alkyl | 4.4949 | |||
LEU1049 | Hydrophobic | Pi-Alkyl | 4.61566 | |||
ILE1053 | Hydrophobic | Pi-Alkyl | 4.06039 | |||
ALA1065 | Hydrophobic | Pi-Alkyl | 5.05293 | |||
ARG1027 | Hydrophobic | Pi-Alkyl | 5.34500 | |||
PRO1068 | Hydrophobic | Pi-Alkyl | 5.09420 | |||
N1 | − 164.847 | − 68.0186 | SER1090 | Hydrogen Bond | Conventional H-bond | 1.83299 |
LEU1049 | Hydrogen Bond | Conventional H-bond | 1.8799 | |||
ASP1028 | Electrostatic | Pi-Anion | 4.48378 | |||
PRO1068 | Hydrophobic | Alkyl | 5.21075 | |||
MET1072 | Hydrophobic | Alkyl | 4.29418 | |||
ALA844 | Hydrophobic | Pi-Alkyl | 4.58803 | |||
LEU1049 | Hydrophobic | Pi-Alkyl | 4.6593 | |||
ILE1053 | Hydrophobic | Pi-Alkyl | 3.95547 | |||
ALA1065 | Hydrophobic | Pi-Alkyl | 4.96749 | |||
ARG1027 | Hydrophobic | Pi-Alkyl | 5.48065 | |||
PRO1068 | Hydrophobic | Pi-Alkyl | 4.77751 | |||
N2 | − 144.005 | − 97.0301 | ASP1052 | Hydrogen Bond | Conventional H-bond | 1.70417 |
SER877 | Hydrogen Bond | Conventional H-bond | 1.96384 | |||
LEU802 | Hydrogen Bond | Carbon Hydrogen Bond | 2.92791 | |||
ARG1027 | Hydrogen Bond | Carbon Hydrogen Bond | 2.86848 | |||
ARG1027 | Hydrogen Bond | Carbon Hydrogen Bond | 2.53228 | |||
SER877 | Hydrogen Bond | Carbon Hydrogen Bond | 2.31897 | |||
H22 | Hydrogen Bond | Carbon Hydrogen Bond | 2.47958 | |||
SER803 | Hydrogen Bond | Carbon Hydrogen Bond | 2.92212 | |||
ASP1046 | Hydrogen Bond | Carbon Hydrogen Bond | 2.97715 | |||
GLY1048 | Hydrogen Bond | Carbon Hydrogen Bond | 2.20309 | |||
ARG1051 | Hydrogen Bond | Carbon Hydrogen Bond | 2.89556 | |||
LEU802 | Electrostatic | Pi-Cation | 4.84151 | |||
ARG880 | Hydrophobic | Alkyl | 4.72145 | |||
PHE845 | Hydrophobic | Pi-Alkyl | 4.91766 | |||
ALA844 | Hydrophobic | Pi-Alkyl | 3.58993 | |||
ILE1053 | Hydrophobic | Pi-Alkyl | 5.10813 | |||
LEU1049 | Hydrophobic | Pi-Alkyl | 5.22761 | |||
ILE1053 | Hydrophobic | Pi-Alkyl | 5.36263 | |||
ALA881 | Hydrophobic | Pi-Alkyl | 3.2445 | |||
LEU1049 | Hydrophobic | Pi-Alkyl | 4.87718 | |||
N3 | − 173.302 | − 86.3997 | LEU1049 | Hydrogen Bond | Conventional H-bond | 1.95757 |
ARG1027 | Hydrogen Bond | Conventional H-bond | 1.45923 | |||
PRO1068 | Hydrogen Bond | Carbon Hydrogen Bond | 2.31537 | |||
ARG1027 | Hydrogen Bond | Carbon Hydrogen Bond | 2.6565 | |||
ARG1027 | Hydrogen Bond | Carbon Hydrogen Bond | 1.44017 | |||
ASP1028 | Hydrogen Bond | Carbon Hydrogen Bond | 2.83918 | |||
AASP1028 | Electrostatic | Pi-Anion | 4.56026 | |||
ALA1065 | Hydrophobic | Alkyl | 4.35837 | |||
PRO1068 | Hydrophobic | Alkyl | 4.29098 | |||
MET1072 | Hydrophobic | Alkyl | 3.84271 | |||
ILE1053 | Hydrophobic | Alkyl | 3.53044 | |||
LEU1067 | Hydrophobic | Alkyl | 4.49437 | |||
TYR1054 | Hydrophobic | Pi-Alkyl | 4.45661 | |||
ALA844 | Hydrophobic | Pi-Alkyl | 4.43002 | |||
LEU1049 | Hydrophobic | Pi-Alkyl | 4.61885 | |||
ILE1053 | Hydrophobic | Pi-Alkyl | 3.82494 | |||
ALA1065 | Hydrophobic | Pi-Alkyl | 5.27784 | |||
PRO1068 | Hydrophobic | Pi-Alkyl | 4.90503 | |||
N4 | − 163.074 | − 52.7342 | SER1090 | Hydrogen Bond | Conventional H-bond | 2.57474 |
ASP1028 | Hydrogen Bond | Conventional H-bond | 2.13103 | |||
GLY1048 | Hydrogen Bond | Conventional H-bond | 2.45948 | |||
ARG1051 | Hydrogen Bond | Conventional H-bond | 1.84307 | |||
ALA1065 | Hydrogen Bond | Carbon Hydrogen Bond | 2.21613 | |||
SER1086 | Hydrogen Bond | Carbon Hydrogen Bond | 2.62078 | |||
LEU1049 | Hydrogen Bond | Carbon Hydrogen Bond | 2.48759 | |||
ARG1051 | Hydrogen Bond | Carbon Hydrogen Bond | 2.43736 | |||
ARG1051 | Hydrogen Bond | Carbon Hydrogen Bond | 2.32368 | |||
ASP1052 | Hydrogen Bond | Carbon Hydrogen Bond | 2.50523 | |||
MET1072 | Other | Pi-Sulfur | 4.23317 | |||
ALA844 | Hydrophobic | Alkyl | 3.30182 | |||
PRO1068 | Hydrophobic | Alkyl | 4.04401 | |||
ARG1027 | Hydrophobic | Alkyl | 4.37398 | |||
MET1072 | Hydrophobic | Alkyl | 4.60028 | |||
PHE845 | Hydrophobic | Pi-Alkyl | 5.14405 | |||
TYR1054 | Hydrophobic | Pi-Alkyl | 5.25941 | |||
TRP1071 | Hydrophobic | Pi-Alkyl | 5.04143 | |||
TYR1082 | Hydrophobic | Pi-Alkyl | 3.65961 | |||
ALA1065 | Hydrophobic | Pi-Alkyl | 4.63313 | |||
LEU1067 | Hydrophobic | Pi-Alkyl | 4.88646 | |||
PRO1068 | Hydrophobic | Pi-Alkyl | 4.15487 | |||
ARG1027 | Hydrophobic | Pi-Alkyl | 5.08995 | |||
ARG1051 | Hydrophobic | Pi-Alkyl | 4.99503 | |||
ILE1053 | Hydrophobic | Pi-Alkyl | 4.63802 | |||
N5 | − 173.853 | − 84.8435 | LEU1049 | Hydrogen Bond | Conventional H-bond | 2.03526 |
ARG1027 | Hydrogen Bond | Conventional H-bond | 1.41506 | |||
PRO1068 | Hydrogen Bond | Carbon Hydrogen Bond | 2.23911 | |||
ARG1027 | Hydrogen Bond | Carbon Hydrogen Bond | 2.68609 | |||
ARG1027 | Hydrogen Bond | Carbon Hydrogen Bond | 3.00698 | |||
ARG1027 | Hydrogen Bond | Carbon Hydrogen Bond | 1.41551 | |||
ASP1052 | Hydrogen Bond | Carbon Hydrogen Bond | 2.37466 | |||
ASP1028 | Electrostatic | Pi-Anion | 4.53676 | |||
PRO1068 | Hydrophobic | Alkyl | 4.32468 | |||
MET1072 | Hydrophobic | Alkyl | 3.85875 | |||
ILE1053 | Hydrophobic | Alkyl | 4.8813 | |||
LEU1067 | Hydrophobic | Alkyl | 5.42047 | |||
ALA844 | Hydrophobic | Pi-Alkyl | 4.4595 | |||
LEU1049 | Hydrophobic | Pi-Alkyl | 4.56107 | |||
ILE1053 | Hydrophobic | Pi-Alkyl | 3.74416 | |||
ALA1065 | Hydrophobic | Pi-Alkyl | 5.00924 | |||
ARG1027 | Hydrophobic | Pi-Alkyl | 5.49749 | |||
PRO1068 | Hydrophobic | Pi-Alkyl | 4.97686 | |||
Sunitinib | − 134.939 | − 5.23604 | SER803 | Hydrogen Bond | Conventional H-Bond | 2.93499 |
GLY1048 | Hydrogen Bond | Conventional H-Bond | 1.65356 | |||
ARG1027 | Hydrogen Bond | Carbon Hydrogen Bond | 1.49939 | |||
ARG1027 | Hydrogen Bond | Carbon Hydrogen Bond | 2.94602 | |||
PRO1068 | Hydrogen Bond | Carbon Hydrogen Bond | 2.69622 | |||
ILE1053 | Hydrophobic | Alkyl | 4.26599 | |||
LEU1067 | Hydrophobic | Alkyl | 5.42047 | |||
PRO1068 | Hydrophobic | Alkyl | 5.325 | |||
PRO1068 | Hydrophobic | Alkyl | 4.62629 | |||
MET1072 | Hydrophobic | Alkyl | 3.70685 | |||
TYR1059 | Hydrophobic | Pi-Alkyl | 5.45143 | |||
TRP1071 | Hydrophobic | Pi-Alkyl | 5.31488 | |||
TYR1082 | Hydrophobic | Pi-Alkyl | 5.22115 | |||
ALA844 | Hydrophobic | Pi-Alkyl | 5.47748 | |||
ILE1053 | Hydrophobic | Pi-Alkyl | 4.24619 | |||
ARG1051 | Hydrophobic | Pi-Alkyl | 5.06549 | |||
ILE1053 | Hydrophobic | Pi-Alkyl | 4.27781 |