Table 2.
List of Protein-Ligand interactions showing Vanderwaals interactions, Hydrogen bonds, Alkyl+Pi-Alkyl and Pi-sigma bonds between the twelve PYLs and the ABA molecule obtained in AutoDock.
| Interactions (PYL-ABA) | Docking Score | Vander-Waals | Conventional-H Bond | Alkyl+Pi-Alkyl | Pi-Sigma |
|---|---|---|---|---|---|
| pyl1 | -6.62 | Glu112, Phe174, Pro106, Val178, His71, Lys70 | Asn182, Phe72, Ala107 | Val99, Leu105, Val101, Ile73, Leu135 | - |
| pyl2 | -7.02 | Val77, Arg94, Phe123, Ser107, Ala104 | Glu109, Lys74, His130, Leu132, Arg131 | Val185, Phe180, Val125, Val184, Tyr135 | - |
| pyl3 | -7.66 | Pro75, Phe128, Ala109, Val130, Val186, Phe81 | Arg99, Lys79, Glu114, Ser112, His135, Leu137 | Val103, Val101, Ile82, | Tyr140 |
| pyl4 | -5.71 | Val147, Phe174, Asp231, Phe127, Ser158 | Lys125, Glu160, Arg182 | Ile128, Ile176, His181, Leu183, Phe223, Ile227, Val149 | - |
| pyl5 | -7.25 | Val113, Ile194, Phe89, Leu149, Val176 | Asn198, Lys87, Glu126, Ser124 | Ile90, Val115, Phe140, Ala121, His147, Val142, Tyr152 | - |
| pyl6 | -8.15 | Arg158, Ile205, Val202, Tyr162, Val152, Ser134, Glu136 | - | Pro130, Leu129, Phe201, Leu159, His157, Ala131, Val125 | - |
| pyl7 | -5.72 | Gly137, Asn180, Lys85, Pro86, Arg 115, Ala113, Ser116 | Glu118 | Val107, Val88, Ile105, Phe87, Leu176 | Phe134 |
| pyl8 | -6.26 | Glu118, Asn191, Leu188, Ala113, Val107, Arg115, Ser116, Lys84 | - | Leu141, Tyr191, Ile184, Val187, Leu111, phe183 | Phe134, His139 |
| pyl9 | -6.71 | Leu188, Ile184, Ser116, Pro112, Val107 | Lys84, Asn191, Ala113 | Phe86, Leu111, Phe183, Leu141, Phe134, Val187 | - |
| pyl10 | -7.05 | Phe78, Asn182, Leu178, Leu132, Arg131, Phe174, Ser107, Asn97, Val79, Arg94 | Lys76, Glu109 | Phe125, His130, Leu102, Ala104, Val98, Val96 | - |
| pyl11 | -6.09 | Arg99, Lys80, Val101, Val103, Leu137, Ser112 | Asn187, Glu114, Ala109 | Val183, Phe82, Leu107, His135, Phe130, Try140 | - |
| pyl12 | -5.88 | Phe148, Pro137, His104, Ala78 | Arg105, Thr145 | Phe76, Pro77, Val149, Leu106 | - |