Table 1.
Summary of the protein-ligand interactions generated with LigPlot+ for the top 18 hits and 2 inhibitors. The binding energies, number of hydrogen bonds, hydrogen bond interacting residues with their respective bond lengths, and hydrophobic contacts of the compounds are shown.
| ZINC ID/Drug Name | Binding Energy (kcal/mol). | Number of Hydrogen Bonds | Hydrogen Bond Residues | Hydrogen Bond Length (Å) | Hydrophobic Contacts |
|---|---|---|---|---|---|
| ZINC95486106 | −12.1 | 1 | Met109 | 3.03 | Val30, Ala51, Val38, Leu171, Leu108, Gly170, Lys53, Tyr35, Phe169 |
| ZINC95913720 | −11.8 | 1 | Lys53 | 3.26 | Val30, Ala51, Val38, Leu108, Gly170, Tyr35, Phe169 |
| ZINC33832090 | −11.8 | 1 | Lys53 | 3.18 | Ala51, Val38, Gly170, Tyr35, Phe169 |
| ZINC95919076 | −11.7 | 1 | Lys53 | 2.89 | Val30, Ala51, Val38, Leu108, Gly170, Tyr35, Phe169, Val138, Met109 |
| ZINC1691180 | −11.6 | 1 | Tyr35 | 3.17 | Val30, Ala51, Val38, Phe169, Glu71, Leu75, Leu104, Thr106, Gly31 |
| ZINC5519433 | −11.6 | Ala51, Val38, Gly170, Lys53, Tyr35, Phe169, Leu75, Leu86, Ile84, Leu104, Val105, Thr106 | |||
| ZINC4520996 | −11.6 | 1 | Tyr35 | 3.16 | Ala51, Val38, Val30, Lys53, Gly31, Glu71, Thr106 Phe169, Leu104, Thr106 |
| ZINC1531907 | −11.6 | Ala51, Val38, Gly170, Lys53, Tyr35, Phe169, Leu75, Leu86, Ile84, Leu104, Val105, Thr106 | |||
| ZINC4098804 | −11.6 | Ala51, Val38, Gly170, Lys53, Tyr35, Phe169, Leu75, Leu86, Ile84, Leu104, Val105, Thr106 | |||
| ZINC95919075 | −11.5 | Ala51, Val30, Gly170, Lys53, Tyr35, Phe169, Val38, Met109, Leu108 | |||
| ZINC13302897 | −11.4 | Ala51, Gly170, Lys53, Tyr35, Phe169, Val38, | |||
| ZINC4215683 | −11.2 | 3 | Glu71, Lys53 [2] | 2.81, 3.12, 2.90 | Gly170, Tyr35, Phe169, Val38, Leu86, Leu104, Leu171, Thr106, Leu75, Val105 |
| ZINC13302884 | −11.2 | Val30, Val38, Ala51, Thr106, Leu104, Glu71, Leu75, Lys53, Phe169, Tyr35 | |||
| ZINC13302890 | −11.2 | Leu171, Val38, Gly170, Tyr35, Lys53, Phe169, Ala51 | |||
| ZINC4023706 | −11.1 | 3 | Tyr35, Gly170 [2] | 3.22, 3.18, 3.17 | Phe169, Leu104, Leu75, Glu71, Thr106, Val38, Ala51, Lys53, Val20, Gly31 |
| ZINC5733756 | −11.1 | Leu75, Ile84, Leu104, Lys53, Phe169, Leu171, Tyr35, Val38, Leu171, Thr106 | |||
| ZINC70454959 | −11.1 | 1 | Lys53 | 2.95 | Tyr35, Gly170, Leu171, la51, Val138, Phe169 |
| ZINC85993836 | −11.1 | Tyr35, Val38, Ala51, Lys53, Leu75, Ile84, Val105, Leu104, Thr106, Phe169, Gly170 | |||
| SB 202190 | −11.0 | Tyr35, Val38, Ala51, Lys53, Leu104, Thr106, Leu108, Met109, Phe169, Gly170, Leu171 | |||
| SB 203580 | −10.9 | Tyr35, Val38, Ala51, Lys53, Leu104, Thr106, Leu108, Met109, Val30, Phe169, Gly170, Leu171 |