Table 4.
Binding energy and molecular interactions of Escherichia coli with twelve ligands.
| Compound ID | Glide Score | Glide E-Model | Hydrogen Bond | Hydrophobic Interaction | Polar Interaction | Pi–Cation Interaction | Pi–Pi Stacking Interaction | Negative Interaction | Positive Interaction | Glycine Interaction |
|---|---|---|---|---|---|---|---|---|---|---|
| Escherichia coli (PDB: 1HNJ) | ||||||||||
| 5a | −5.007 | −38.227 | Asn210 (2) | Trp32, Ile155, Ile156, Met207,Val212, Phe213, Ala246, Ile250 | Thr37, Thr153, Thr206, Asn210, Asn247 | Arg36 | -- | Asp150 | Arg36, Arg249 | Gly152, Gly209, |
| 5b | −4.810 | −48.379 | Asn247 (2) | Trp32, Ile155, Ile156, Met207, Phe213, Ala246 | Thr28, Thr37, Asn210, Asn247 | Arg36, | Trp32 | Asp27 | Arg36, Arg151, Arg249 | Gly152, Gly209, |
| 5c | −4.797 | −40.220 | Arg36, Gly209, Gly152 | Trp32, Ile156, Phe157, Met207, Val212, Phe213, Ala246, Ile250 | Thr37, Asn210, Asn247, Asn274 |
-- | -- | -- | Arg36, Arg249 | Gly152, Gly209, |
| 5d | −4.570 | −40.380 | Arg36, Gly209 | Trp32, Ile155, Ile156,Met207, Phe213, Ala246 | Thr37, Asn210, Asn247 |
Arg36, | Trp32 | -- | Arg36, Arg151, Arg249 | Gly152, Gly209, |
| 5e | −5.119 | −47.951 | Asn247 (2) | Trp32, Ile155, Ile156,Met207, Phe213, Ala246 | Thr28, Thr37, Asn210, Asn247 | -- | Trp32 | Asp27 | Arg36, Arg151 | Gly152, Gly209, |
| 5f | −4981 | −44.531 | Asn247 (2) | Trp32, Ile155, Ile156, Met207, Phe213, Ala246 | Thr28, Thr37, Asn210, Asn247 | -- | Trp32 | Asp27 | Arg36, Arg151 | Gly152, Gly209, |
| 5g | −5.099 | −46.773 | Asn247 (2) | Trp32, Ile155, Ile156, Met207, Phe213, Ala246, | Thr28, Thr37, Asn210, Asn247 | -- | Trp32 | Asp27 | Arg36, Arg151, | Gly152, Gly209, |
| 5h | −5.237 | −42.775 | Asn210 | Trp32, Ile155, Ile156, Met207, Val212, Phe213, Ala246, Ile250 | Thr37, Thr153, Asn210, Asn247 | Arg36, | -- | Asp150 | Arg36, Arg249 | Gly152, Gly209, |
| 5i | −5.012 | −38.890 | Met207, Asn210 (2) | Trp32, Ile155, Ile156, Met207, Ala208, Phe213, Ala246, Ile250 | Thr37, Thr153, Asn210, Asn247 | Arg36, | -- | -- | Arg36, Arg249 | Gly152, Gly209, |
| 5j | −4.753 | −35.678 | Asn210 (2) | Trp32, Ile155, Ile156, Met207, Phe213, Ala246, Ile250 | Thr37, Thr153, Asn210, Asn247 | Arg36, | -- | Asp150 | Arg36, Arg249 | Gly152, Gly209, |
| 5k | −5.414 | −46.281 | Asn247 (2) | Trp32, Ile155, Ile156, Met207, Phe213, Ala246 | Thr28, Ser29, Thr37, Asn210, Asn247 | -- | Trp32 | Asp27 | Arg36, Arg151 | Gly152, Gly209, |
| 5l | −5.900 | −49.830 | Asn210 (2) | Trp32, Ile155, Ile156, Met207, Val212, Phe213,Ala246, Ile250 | Thr37, Thr153, Thr206, Asn210, Asn247 | Arg36, | -- | Asp150 | Arg36, Arg249 | Gly152, Gly209, |