Table 1.
Interacting residues of the best pose of non-camel (LVVYPWTQRF) and camel (LVVYPWTRRF) LVV-hemorphin-7 with MOR, ACE, and IRAP.
| Protein | Peptide | Glide docking score – GScore (kcal/mol) | MM-GBSA (kcal/mol) | Residues forming hydrogen bonds | Residues forming hydrophobic interactions | Residues forming π interactions |
|---|---|---|---|---|---|---|
| MOR | LVVYPWTQRF | −10.88 | −97.82 | Gln126, Asn129, Leu131, Asp149, Asn232, Lys305, Glu312, His321 | Leu58, Pro61, Pro65, Tyr77, Tyr130, Met132, Ile146, Tyr150, Ile217, Cys219, Leu221, Trp228, Ile298, Tyr301, Val302, Ala306, Val308, Trp320, Ile324, Tyr328 | His321 |
| MOR | LVVYPWTRRF | −10.53 | −115.08 | Asp149, Lys211, Tyr212, Glu231, Lys305, Ala306, Glu312 | Ile146, Tyr150, Cys219, Leu221, Phe223, Trp228, Leu234, Ile236, Val238, Ile298, Val302, Ile303, Leu307, Val308, Trp320, Ile324, Tyr328 | |
| ACE | LVVYPWTQRF | −10.66 | −119.32 | His331, Ala332, Ala334, Gln355, Glu362, Tyr501 | Val36, Tyr111, Leu139, Phe178, Tyr186, Tyr197, Trp198, Trp201, Trp257, Val329, Cys330, Ala335, Tyr338, Tyr369, Tyr372, Pro385, Phe435, Pro497, Val495, Tyr501, Phe505 | His388, Phe490 |
| ACE | LVVYPWTRRF | −12.31 | −151.57 | Asp140, Tyr186, Tyr197, Ala332, Tyr369, Glu389 | Leu32, Val36, Ala94, Leu98, Ala101, Tyr111, Leu115, Phe178, Tyr197, Trp201, Cys330, Ala332, Cys348, Ala334, Trp335, Phe435, Phe490, Val495, Tyr498, Tyr501, Phe505 | His388 |
| IRAP | LVVYPWTQRF | −14.86 | −148.04 | Gly428, Glu441, Lys460, Glu509, Asp510, Glu541, Glu818, Glu825, Glu895 | Tyr272, Pro296, Ala427, Ala429, Met430, Ala453, Leu457, Ile461, Tyr495, Ala514, Phe544, Tyr549, Phe550, Ala763, Leu769, Ala822, Phe826, Tyr961 | |
| IRAP | LVVYPWTRRF | −13.65 | −163.03 | Gly428, Glu441, Asp510, Glu541, Glu818, Glu825, Glu895 | Tyr272, Pro296, Ala427, Ala429, Met430, Ala453, Leu457, Ile461, Leu469, Tyr495, Ala514, Phe544, Tyr549, Phe550, Ala822, Phe826, Pro957, Tyr961 |