Table 4.
Molecular docking scores and related properties.
| Receptor | Drug | Affinity * | H-Bonds | Receptor’s Rgyr (nm) | System’s Rgyr (nm) | Receptor’s SASA (nm2) | Receptor’s Prob. Drugability | Ligand’s SASA (nm2) | System’s SASA (nm2) | Contact Area (nm2) | Detected H-Bonds with AA Residue |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2OLV (PBP2) | 13 | −6.9 | 3 | 3.29 | 3.29 | 295.26 | 0.82 | 7.60 | 295.24 | 3.80 | ASP 156, LYS 194, PRO 231 |
| 14 | −7.4 | 3 | 3.29 | 3.29 | 295.26 | 0.82 | 12.14 | 294.91 | 6.24 | ASP 156, LYS 194, PRO 231 | |
| 15 | −8.1 | 2 | 3.29 | 3.28 | 295.26 | 0.82 | 7.87 | 294.87 | 4.13 | ASP 89 | |
| 16 | −5.7 | 4 | 3.29 | 3.28 | 295.26 | 0.82 | 8.05 | 295.15 | 4.08 | THR 87, GLN 92, HIS 94, GLU 95 | |
| 17 | −7.8 | 1 | 3.29 | 3.32 | 295.26 | 0.82 | 7.90 | 299.57 | 3.13 | ASP 156 | |
| 18 | −7.9 | 1 | 3.29 | 3.29 | 295.26 | 0.82 | 10.77 | 295.17 | 5.43 | PRO 72 | |
| 19 | −7.2 | 1 | 3.29 | 3.30 | 295.26 | 0.82 | 9.35 | 295.14 | 4.73 | ASN 237 | |
| 4DKI * (PBP2a) | 13 | −6.7 | 1 | 3.66 | 3.66 | 317.73 | 0.76 | 7.09 | 316.08 | 4.10 | THR 398 |
| 14 | −7.2 | 3 | 3.66 | 3.65 | 317.73 | 0.76 | 11.21 | 316.08 | 6.43 | THR 398, GLY 520 | |
| 15 | −9.2 | 1 | 3.66 | 3.66 | 317.73 | 0.76 | 7.55 | 315.86 | 4.71 | LYS 394 | |
| 16 | −5.9 | 4 | 3.66 | 3.66 | 317.73 | 0.76 | 7.87 | 316.27 | 4.66 | THR 600, LEU 603, MER 605 | |
| 17 | −6.7 | 4 | 3.66 | 3.67 | 317.73 | 0.76 | 7.7 | 317.2 | 3.9 | ASP 516, GLN 521, MET | |
| 18 | −8.5 | 1 | 3.66 | 3.66 | 317.73 | 0.76 | 10.75 | 316.08 | 6.94 | SER 400 | |
| 19 | −9.8 | 4 | 3.66 | 3.67 | 317.73 | 0.76 | 11.57 | 315.25 | 7.02 | SER 403, GLN 521, THR 600, SER 400 | |
| 3VSL (PBP3) | 13 | −7.0 | 3 | 3.11 | 3.11 | 301.97 | 0.81 | 7.25 | 300.48 | 4.37 | TYR 525, GLU 623, GLN 626 |
| 14 | −7.0 | 3 | 3.11 | 3.11 | 301.97 | 0.81 | 12.00 | 299.12 | 7.42 | ||
| 15 | −8.6 | 3 | 3.11 | 3.11 | 301.97 | 0.81 | 7.80 | 300.81 | 4.48 | TYR 525, ASP 519, GLU 623 | |
| 16 | −5.3 | 1 | 3.11 | 3.11 | 301.97 | 0.81 | 8.01 | 301.13 | 4.42 | GLN 626 | |
| 17 | −6.9 | 0 | 3.11 | 3.11 | 301.97 | 0.81 | 7.69 | 300.78 | 4.44 | - | |
| 18 | −7.6 | 2 | 3.11 | 3.11 | 301.97 | 0.81 | 11.22 | 302.30 | 5.44 | GLU 623 | |
| 19 | −6.7 | 3 | 3.11 | 3.11 | 301.97 | 0.81 | 11.88 | 301.39 | 6.23 | GLU 623 | |
| 5TXI * (PBP4) | 13 | −6.3 | 0 | 2.16 | 2.17 | 151.84 | 0.8 | 7.7212 | 155.88 | 1.83 | - |
| 14 | −9.1 | 5 | 2.16 | 2.16 | 151.84 | 0.8 | 11.821 | 150.85 | 6.40 | GLU 114, SER 262, TYR 268, TYR 291, GLU 297 | |
| 15 | −7.0 | 0 | 2.16 | 2.17 | 151.84 | 0.8 | 7.951 | 156.74 | 1.5 | - | |
| 16 | −5.6 | 0 | 2.16 | 2.16 | 151.84 | 0.8 | 7.9606 | 150.89 | 4.45 | - | |
| 17 | −7.1 | 2 | 2.16 | 2.17 | 151.84 | 0.8 | 7.6 | 155.2 | 2.6 | THR 240, GLY 247 | |
| 18 | −8.1 | 3 | 2.16 | 151.84 | 0.8 | 10.5309 | 151.17 | 5.60 | GLU 114, SER 262, TYR 268, TYR 291 | ||
| 19 | −10.02 | 3 | 2.16 | 2.16 | 151.84 | 0.8 | 12.6803 | 151.04 | 6.73 | SER 116 | |
| 2W5Q (LtaS) | 13 | −6 | 1 | 2.07 | 2.06 | 177.84 | 0.81 | 7.25 | 178.03 | 3.53 | ASP 502 |
| 14 | −6.2 | 0 | 2.07 | 2.07 | 177.84 | 0.81 | 10.73 | 177.85 | 5.36 | - | |
| 15 | −7.8 | 1 | 2.07 | 2.07 | 177.84 | 0.81 | 7.99 | 178.05 | 3.89 | ASP 366 | |
| 16 | −5.7 | 0 | 2.07 | 2.06 | 177.84 | 0.81 | 7.94 | 176.11 | 4.83 | - | |
| 17 | −7.5 | 1 | 2.07 | 2.07 | 177.84 | 0.81 | 7.72 | 184 | 0.7 | ASP 521 | |
| 18 | −8.9 | 2 | 2.07 | 2.06 | 177.84 | 0.81 | 10.98 | 176.25 | 6.28 | GLY 296, GLY 478 | |
| 19 | −7.5 | 0 | 2.07 | 2.0697 | 177.84 | 0.81 | 9.2 | 177.15 | 4.98 | - | |
| 4WV J* (SpsB) | 13 | −7.3 | 2 | 2.77 | 2.75 | 239.62 | 0.82 | 7.26 | 238.84 | 4.02 | SER 343 |
| 14 | −8.3 | 2 | 2.77 | 2.75 | 239.62 | 0.82 | 12.90 | 237.89 | 7.31 | TYR 182, ALA 330 | |
| 15 | −9.5 | 2 | 2.77 | 2.76 | 239.62 | 0.82 | 7.76 | 238.10 | 4.64 | ASP 20 | |
| 16 | −6.1 | 0 | 2.77 | 2.75 | 239.62 | 0.82 | 8.09 | 237.67 | 5.02 | - | |
| 17 | −7.1 | 0 | 2.77 | 2.76 | 239.62 | 0.82 | 7.70 | 238.36 | 4.1 | - | |
| 18 | −7.5 | 2 | 2.77 | 2.75 | 239.62 | 0.82 | 8.89 | 238.49 | 5.01 | GLU 51, PRO 340 | |
| 19 | −8.9 | 2 | 2.77 | 2.74 | 239.62 | 0.82 | 10.14 | 238.36 | 5.70 | GLU 50, VAL 378 | |
| 6S7V * (LtaA) | 13 | −8.3 | 1 | 2.13 | 2.12 | 192.79 | 0.81 | 7.55 | 190.60 | 4.87 | GLY 259 |
| 14 | −8.6 | 1 | 2.13 | 2.12 | 192.79 | 0.81 | 11.06 | 187.8256 | 8.01 | ILE 256 | |
| 15 | −10.0 | 1 | 2.13 | 2.12 | 192.79 | 0.81 | 7.91 | 190.39 | 5.15 | TYR 377 | |
| 16 | −6.2 | 0 | 2.13 | 2.12 | 192.79 | 0.81 | 7.84 | 190.33 | 5.15 | - | |
| 17 | −8.0 | 0 | 2.13 | 2.12 | 192.79 | 0.81 | 7.8 | 189.5 | 3.8 | - | |
| 18 | −9.7 | 0 | 2.13 | 2.12 | 192.79 | 0.81 | 11.06 | 189.55 | 7.15 | - | |
| 19 | −10.2 | 2 | 2.13 | 2.12 | 192.79 | 0.81 | 9.71 | 189.48 | 6.51 | ILE 230, TYR 377 | |
| 6RYP * (LspA) | 13 | −7.4 | 1 | 1.86 | 1.84 | 108.41 | 0.82 | 7.31 | 107.33 | 4.19 | GLY 54 |
| 14 | −10.0 | 2 | 1.86 | 1.83 | 108.41 | 0.82 | 12.55 | 105.94 | 7.51 | ASP 136 | |
| 15 | −10.6 | 0 | 1.86 | 1.84 | 108.41 | 0.82 | 7.91 | 106.88 | 4.71 | - | |
| 16 | −7 | 0 | 1.86 | 1.84 | 108.41 | 0.82 | 7.82 | 105.99 | 5.15 | - | |
| 17 | −8.1 | 2 | 1.86 | 1.85 | 108.41 | 0.82 | 7.5 | 107.3 | 4.05 | ILE 120, THR 140 | |
| 18 | −9.2 | 2 | 1.86 | 1.83 | 108.41 | 0.82 | 9.76 | 106.50 | 5.83 | GLY 54, THR 140 | |
| 19 | −11.5 | 1 | 1.86 | 1.83 | 108.41 | 0.82 | 10.58 | 106.47 | 6.26 | THR 140 |
* Framed values indicate relative binding affinities < −9.0 kcal/mol.