Table 2 The bunOBP-chemical cues interaction.
S. No | Compound Name | Glide Score (kcal/mol) | Total binding energy | H-bonds | Residues involved in Hydrogen bond | van der Waals interactions | Pi interactions |
|---|---|---|---|---|---|---|---|
1 | Oleic acid | −8.078 | −103.251 | 2 | Phe98, Glu99 | Pro50, Leu51, Asn55, Ile73, Phe82, Gly84, Leu86, Ile96, Ile102, Leu104, Tyr118, Asn120, Val129 | Cys53, Leu69, Phe71 |
2 | p-Cresol | −8.029 | −56.515 | 2 | Asn55, Glu131 | Thr34, Leu51, Phe71, Gly84, Leu104 | Cys53, Leu69, Leu86, Ile96, Phe98, Ile102, Tyr118 |
3 | 1-Aminoanthracene | −7.392 | −81.378 | 1 | Asn55 | Phe71, Phe82, Gly84, Leu86, Phe98, Asn120, Glu131 | Leu51, Cys53, Leu69, Ile96, Ile102, Tyr118, Val129 |
4 | Diphenylmethanone | −6.439 | −70.707 | — | — | Leu69, Phe71, Phe82, Gly84, Leu86, Phe98, Leu104, Asn120, Glu131 | Cys53, Leu51, Ile96, Ile102, Tyr118 |
5 | 1-iodo 2-methyl undecane | −6.324 | −67.785 | — | — | Thr34, Cys53, Asn55, Ile58, Phe71, Leu86, Ile96, Phe98, Asn120, Glu131 | Leu51, Leu69, Ile102, Phe116, Tyr118, Val129 |
6 | 3,ethyl-2-methyl hexane | −6.19 | −58.023 | — | — | Asn55, Leu104, Glu131 | Leu51, Cys53, Leu69, Phe71, Leu86, Ile96, Phe98, Ile102, Tyr118, Val129 |
7 | 1-octen-3-ol | −5.706 | −28.732 | 3 | Asn55, Tyr118, Glu131 | Leu69, Phe71, Leu86, Ile96, Phe98, Leu104, Asn120 | Leu51, Cys53, Ile102 |
8 | Farnesol | −5.534 | −88.31 | 3 | Asn55, Tyr118, Glu131 | Lys44, Arg52, Cys53, Phe71, Leu86, Phe98, Asn120, Thr130, Ile164 | Ala37, Ala39, Ile45, Leu51, Leu69, Ile96, Ile102, Leu104, Val129 |
9 | Undecanal | −5.15 | −58.602 | 2 | Asn55, Glu131 | Leu69, Phe71, Phe82, Leu86, Ile96, Phe98, Ile102, Leu104, Asn120, Val129 | Leu51, Cys53, Tyr118 |
10 | Pyridine | −4.321 | −31.111 | — | — | Leu51, Leu69, Phe71, Leu86, Leu104, Glu131 | Cys53, Ile96, Phe98, Ile102, Tyr118 |
11 | 2-Isobutyl-3-Methoxypyrazine | −3.022 | −65.811 | 1 | Glu131 | Asn55, Phe82, Gly84, Ile102, Val129 | Leu51, Cys53, Leu69, Phe71, Leu86, Phe98, Leu104 |
