Table 3.
Key binding residues and binding interactions of initial XP and SP hits with GLP-1 allosteric site.
| Hit No. * | Coconut ID | Key Binding Residues and Binding Interactions with GLP-1 Receptor ** | Key Binding Residues and Binding Interactions with GLP-1 Peptide ** | Binding Calculations | |||||
|---|---|---|---|---|---|---|---|---|---|
| Leu 142 | Tyr 145 | Lys 202 | Phe 12 | Val 16 | Leu 20 | XP Score | MM-GBSA DG Bind *** | ||
| 11 | CNP0106755.1 | V | H | H | V | V | V | −7.361 | −37.91 |
| 12 | CNP0374155.0 | V | P | S | V | V | V | −7.314 | −42.18 |
| 13 | CNP0589516.7 | V | H | H | V | V | V | −7.285 | −39.36 |
| 14 | CNP0397387.1 | V | V | H | V | V | V | −7.224 | −52.77 |
| 15 | CNP0459806.1 | V | V | H | V | V | V | −7.177 | −40.16 |
| 16 | CNP0189210.0 | V | H | H, S | V | V | V | −7.128 | −33.88 |
| 17 | CNP0128412.1 | V | V | H, S | V | V | V | −7.01 | −36.1 |
| 18 | CNP0322671.0 | V | P | H, S | V | V | V | −6.974 | −39.96 |
| 19 | CNP0568544.1 | V | H | H | V | V | V | −6.928 | −30.82 |
| 20 | CNP0601342.1 | V | V | H, S | V | V | V | −6.896 | −36.72 |
| 21 | CNP0550130.1 | V | P | H | V | V | V | −6.745 | −50 |
| 22 | CNP0373056.1 | V | P | H | V | V | V | −6.673 | −38.72 |
| 23 | CNP0199757.0 | V | V | H, S | V | V | V | −6.661 | −43.63 |
| 24 | CNP0147599.0 | V | P | H, S | V | V | V | −6.582 | −38.88 |
| 25 | CNP0500018.1 | V | H | H, S | V | V | V | −6.548 | −37.05 |
| 26 | CNP0398016.0 | V | P | V | V | V | V | −6.444 | −40.23 |
| 27 | CNP0406443.1 | V | C | S | V | V | V | −6.417 | −35.03 |
| 28 | CNP0479169.0 | V | C | H, S | V | V | V | −6.387 | −48.67 |
| 29 | CNP0397485.1 | V | V | H | V | V | V | −6.383 | −28.54 |
| 30 | CNP0503600.0 | V | C | S | V | V | V | −6.353 | −46.59 |
| 31 | CNP0509516.1 | V | P | H | V | V | V | −6.294 | −43.08 |
| 32 | CNP0396587.1 | V | V | S | V | V | V | −6.29 | −33.45 |
| 33 | CNP0356955.1 | V | V | H, S | V | V | V | −6.288 | −30.24 |
| 34 | CNP0267548.6 | V | P | H, S | V | V | V | −6.279 | −42.9 |
| 35 | CNP0333128.1 | V | H | H | V | V | V | −6.21 | −40.1 |
| 36 | CNP0291690.0 | V | V | V | V | V | V | −6.2 | −35.25 |
| 37 | CNP0215663.1 | V | V | S | V | V | V | −6.111 | −30.42 |
| 38 | CNP0356563.1 | V | P | S | V | V | V | −6.09 | −43.02 |
| 39 | CNP0497470.1 | V | V | H, S | V | V | V | −6.09 | −33.34 |
| 40 | CNP0222232.2 | V | V | S | V | V | V | −6.075 | −37.67 |
| 41 | CNP0010878.1 | V | P | S | V | V | V | −6.069 | −44.52 |
| 42 | CNP0576443.0 | V | P | S | V | V | V | −5.952 | −29.69 |
| 43 | CNP0228837.0 | V | V | S | V | V | V | −5.911 | −34.97 |
| 44 | CNP0336583.6 | V | H | S | V | V | V | −5.839 | −31.27 |
| 45 | CNP0545924.1 | V | V | C | V | V | V | −5.815 | −38.99 |
| 46 | CNP0534848.0 | V | P | H, S | V | V | V | −5.804 | −45.32 |
| 47 | CNP0322292.3 | V | V | H, S | V | V | V | −5.742 | −44.64 |
| 48 | CNP0429573.0 | V | V | S | V | V | V | −5.644 | −13.02 |
| 49 | CNP0137202.1 | V | V | H, S | V | V | V | −5.617 | −26.19 |
| 50 | CNP0447500.2 | V | V | S | V | V | V | −5.548 | −30.9 |
| 51 | CNP0082143.1 | V | V | S | V | V | V | −5.521 | −23.5 |
| 52 | CNP0494492.1 | V | V | H | V | V | V | −5.438 | −34.27 |
| 53 | CNP0072475.0 | V | H | H, S | V | V | V | −5.437 | −24.42 |
| 54 | CNP0230498.0 | V | V | C | V | V | V | −5.423 | −31.45 |
| 55 | CNP0593935.1 | V | V | S | V | V | V | −5.401 | −41.93 |
| 56 | CNP0584646.1 | V | V | V | V | V | V | −5.306 | −26.65 |
| 57 | CNP0426972.1 | V | V | S | V | V | V | −5.271 | −28.24 |
| 58 | CNP0527671.1 | V | P | S | V | V | V | −5.231 | −29.94 |
| 59 | CNP0409130.2 | V | H | H | V | V | V | −5.205 | −47.38 |
| 60 | CNP0132892.1 | V | V | V | V | V | V | −5.107 | −35.67 |
| 61 | CNP0342805.1 | V | V | S | V | V | V | −5.047 | −21.43 |
| 62 | CNP0402166.0 | V | P | H, C | V | V | V | −4.929 | −45.77 |
| 63 | CNP0026895.0 | V | H | S | V | V | V | −4.734 | −33.7 |
| 64 | CNP0495360.0 | V | P | S | V | V | V | −4.643 | −26.87 |
| 65 | CNP0369082.2 | V | V | H | V | V | V | −4.49 | −30.31 |
| 66 | CNP0028540.0 | V | V | V | V | V | V | −4.4 | −27.38 |
| 67 | CNP0496673.2 | V | P | S | V | V | V | −3.917 | −25.68 |
| 68 | CNP0390445.1 | V | P | H, S | V | V | V | −3.685 | −33.48 |
* Hits are arranged according to their XP score. ** H: Hydrogen bond, S: Salt bridge, P: π-π stacking, C: π-Cation, V: van der Waals. *** Calculated in kJ/mol.