Table 3.
Binding energy, conventional hydrogen bonds, and the closest interacting residues of 1JIJ and 2XCT for TyrRS and gyrase from S. aureus, respectively, complexed with the identified compounds.
| Compound name | Binding energy (kcal/mol) | Conventional H-bonds |
Closest interacting residue (distance, Å) | |||
|---|---|---|---|---|---|---|
| 1JIJ | 2XCT | 1JIJ | 2XCT | 1JIJ | 2XCT | |
| D-Turanose | −7.4 | −6.6 | 10 | 7 | Asp40 (2.01) | Gly584 (1.82) |
| Hexadecanoic acid | −5.8 | −4.0 | 4 | 3 | Asp 40 (2.29) | Asp1427 (2.38) |
| Indole-1-acetic acid | −7.1 | −5.8 | 2 | 3 | Gln174 (2.55) | Asp1024 (1.88) |
| Inositol | −7.2 | −5.4 | 6 | 8 | Tyr170 (1.73) | Arg1012 (2.29) |
| Octadecanoic acid | −6.0 | −5.1 | 3 | 1 | Asp80 (2.12) | Gln1095 (2.07) |
| Dihydroxyacetone | −4.1 | −3.4 | 6 | 4 | Gln174 (2.09) | Arg629 (1.98) |
| Methyl ester of heptadecanoic | −6.2 | −4.6 | 2 | 1 | Lys84 (2.12) | Gly1106 (2.79) |
| D-Gluco-hexodialdose | −6.3 | −4.5 | 7 | 7 | Asp40 (2.35) | Gly1178 (2.14) |
| Myo-inositol | −7.2 | −5.4 | 8 | 6 | Asp177 (1.97) | Asp1024 (2.12) |
| Altronic acid | −6.1 | −4.8 | 8 | 9 | Gln174 (2.04) | Arg601 (1.95) |
| 11-Eicosenoic acid | −6.1 | −5.3 | 2 | 1 | Asn124 (2.29) | Arg1495 (2.54) |
| 9-Octadecenoic acid | −5.0 | −4.1 | 4 | 6 | Gln196 (2.20) | Arg629 (2.18) |
| Methyl ester of 9-octadecenoic | −6.0 | −4.7 | 5 | 1 | Asp40 (1.99) | Glu1447 (2.19) |
| Hexanoic acid | −6.1 | −5.2 | 1 | 1 | Gln174 (2.71) | Lys1130 (2.23) |
| 2-Deoxy-galactopyranose | −5.0 | −3.7 | 3 | 4 | Gln190 (2.30) | Ile1289 (1.97) |
| Ribitol | −6.6 | −5.2 | 7 | 6 | Gln174 (2.21) | Arg629 (2.00) |
| 2-Phenyl-1,2-propanediol | −5.5 | −4.2 | 8 | 6 | Gln174 (2.09) | Asp1024 (2.07) |
| Monomethyl phosphate | −6.1 | −5.2 | 3 | 2 | Gln174 (1.91) | Asp1142 (1.77) |
| 9,10-Dihydro octadecanoic acid | −4.2 | −4.0 | 5 | 4 | Gln174 (2.13) | Arg1047 (2.18) |
| 2,3-Butandiol | −6.9 | −5.2 | 6 | 4 | Gly193 (2.05) | Asn1269 (2.31) |
| D-Mannose | −4.4 | −3.5 | 6 | 5 | Gln196 (2.19) | Lys446 (2.17) |
| Lyxose | −6.6 | −5.5 | 5 | 9 | Gln190 (1.95) | Arg517 (1.85) |
| Azelaic acid | −6.1 | −4.6 | 5 | 6 | Asp40 (2.24) | Thr507 (1.93) |
| Methyl ester of octadecanoic acid | −6.2 | −4.4 | 6 | 6 | Gln174 (2.17) | Arg1092 (2.12) |
| 9,12-Octadecadienoic acid | −6.0 | −5.2 | 2 | 1 | Gly193 (2.14) | Lys1373 (2.95) |