Table 4. Averaged structural interaction fingerprints calculated over all successfully docked poses among two receptor conformations and 29 ligands presented for all identified interacting residues.
amino acid | any | backbone | side chain | polar | hydrophobic | H-bond acceptor | H-bond donor | aromatic | charged |
E12 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 |
E15 | 0.3 | 0 | 0.32 | 0 | 0.32 | 0 | 0 | 0 | 0 |
K43 | 1 | 0.20 | 1 | 0 | 1 | 0 | 0 | 0 | 0 |
G70 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
R71 | 1 | 0.77 | 1 | 0.41 | 1 | 0.41 | 0 | 0 | 0 |
C100 | 0.9 | 0 | 0.96 | 0.14 | 1 | 0.14 | 0 | 0 | 0 |
H101 | 1 | 0 | 1 | 0.14 | 1 | 0.14 | 0 | 0 | 0 |
Y120 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 |
V150 | 0.4 | 0 | 0.41 | 0 | 0.41 | 0 | 0 | 0 | 0 |
R471 | 1 | 1 | 1 | 0.36 | 1 | 0.36 | 0 | 0 | 0 |
E474 | 1 | 0 | 1 | 0.16 | 1 | 0 | 0 | 0 | 0.16 |
R475 | 0.3 | 0.14 | 0.36 | 0 | 0.36 | 0 | 0 | 0 | 0 |