Table 5.
Docking of compounds on EGFR
| Length of H-bond Å | Amino acid residues forming the hydrogen bonds | Atom of ligand involved | No. of H-bonds | ICM score (∆G) | Cpd No |
|---|---|---|---|---|---|
|
1.90
1.75 2.01 |
Met769
Cys773 Gln767 |
m of M n3
m of M o4 m of M h7 |
3 | -90.54 | Erlotinib |
| 1.66 | Lys721 | m of M o1 | 1 | -50.98 | 2d |
| 2.65 1.97 |
Thr766 Met769 |
m of M n1 m of M n2 |
2 | -54.01 | 3a |
| 2.73 | Ile 758 | m of M o3 | 1 | -54.34 | 3b |
| 1.64 | Gln958 | m of M o2 | 1 | -56.61 | 3d |
| 2.62 2.11 2.67 |
Lys721 Met769 Thr766 |
m of M n3 m of M o1 m of M h5 |
3 | -50.44 | 4a |
| 2.65 1.35 |
Thr766 Met769 |
m of M o2 m of M o1 |
2 | -58.07 | 4b |
| 2.08 1.82 2.37 |
Asn784 Ile 785 Gly 959 |
m of M o2 m of M o2 m of M n2 |
3 | -40.86 | 5a |
| 2.27 1.96 |
Gly 786 Gln 788 |
m of M n2 m of M o2 |
2 | -53.34 | 5b |
| 1.59 2.31 2.40 1.59 2.29 2.61 |
Lys721 Lys721 Glu738 Asp831 Asp831 Asp831 |
m of M n4 m of M n5 m of M h13 m of M h11 m of M h11 m of M h12 |
6 | -50.45 | 6a |
| 2.72 2.33 2.32 1.07 1.22 2.28 |
Asp 783 Gln958 Lys 782 Lys 782 Lys 782 Asp 783 |
m of M n3 m of M n2 m of M h12 m of M h13 m of M h14 m of M h12 |
6 | -49.58 | 6b |
| 2.32 1.94 2.62 2.50 |
Gln 677 Arg 752 Arg 807 Arg 807 |
m of M o1 m of M n3 m of M n2 m of M n2 |
4 | -42.33 | 7c |
| 2.39 1.46 2.19 |
Lys 782 Asp 783 Asp 783 |
m of M h16 m of M h15 m of M h16 |
3 | -56.93 | 7d |
| 2.78 2.05 |
Thr766 Met769 |
m of M o2 m of M o1 |
2 | -66.51 | 8d |
| 1.98 | Met769 | m of M o1 | 1 | -59.05 | 9c |
| 1.55 | Asp 783 | m of M h15 | 1 | -62.33 | 9d |
| 1.81 | Asp 783 | m of M h10 | 1 | -54.63 | 10c |
| 2.18 2.80 2.38 |
Lys721 Asp831 Asp831 |
m of M o1 m of M h15 m of M h16 |
3 | -73.01 | 10d |
| 1.53 | Gln958 | m of M o1 | 1 | -50.55 | 11c |
| 1.34 1.59 |
Gly 786 Glu961 |
m of M o2 m of M h15 |
2 | -66.26 | 11d |
| 2.46 | Gln958 | m of M n5 | 1 | -56.70 | 12c |
| 2.13 1.35 |
Gly786 Glu961 |
m of M n2 m of M h9 |
2 | -68.71 | 12d |