Journal of Plant Biotechnology : eISSN 2384-1397 / pISSN 1229-2818

Table. 8.

Table. 8.

Hydrogen bonds, hydrophobic interactions, electrostatic interactions between ligands and receptors

No Compound Hydrogen Bond Electrostatic interaction Hydrophobic interaction

Amino acid residue Distance (Å) Amino acid-ligan
1 Native ligand Ser759 (A)*** 3.08 N-H Thr687 (A)***

Asn691 (A)* 3.33 N-H Ala688 (A)*
3.16 O-H Asp623 (A)***

Ser682 (A)* 3.04 O-H Cys622 (A)*

Asp760 (A)* 3.39 O-H Arg555(A)*

2 Remdesivir Arg555(A)** 3.09 O-H Arg553(A)** Cys622 (A)
3.15 O-H Lys545 (A)** Val557 (A)

Ser759 (A)*** 2.82 O-H Asp623 (A)***
Ser682 (A)
Thr687 (A)***
Asp760 (A)**

3 Dodecanoic acid Arg555(A)** 3.11 O-H Arg553(A)**

Asn691(A)* 3.30 O-H Asp623 (A)***
Ser682 (A)**
Thr687 (A)***
Ala688 (A)*
Ser758 (A)
Ser759 (A)
Asp760 (A)**

4 Tetradecanoic acid Arg553 (A) 2.90 O-H Ser759 (A) Ala688 (A)
3.04 O-H Asn691 (A)

Arg555 (A)** 3.10 O-H Asp623 (A)***

Ala688 (A) 3.04 O-H Thr687 (A)***

Asp760 (A)**

5 9-Amino-8-imino-2-(2-imino-2H-chromen-3-yl) Arg555(A)** 2.99 O-H Lys545(A)**

Ser682(A)* 3.69 O-H Val557 (A)
Ser759 (A)
Asp760 (A)**
Asn691 (A)
Thr680 (A)*
Thr687 (A)***
Cys622 (A)*
Asp623 (A)***
Asp618 (A)
Tyr619 (A)

6 1,5,7,10-tetraaza-phenanthren-9-one Arg555(A)** 2.86 O-H Ser759 (A) Ala688 (A)
2.93 O-H Arg553(A) Thr687 (A)

Thr680 (A) 3.05 O-H Asp623(A)

Asn691 (A)* 3.16 O-H Ser682
O-H Asp760

Details :

*: amino acids similar to the native ligands

**: amino acids similar to the comparator (remdesivir)

***: amino acids similar to the native ligand and comparator (remdesivir)

J Plant Biotechnol 2021;48:289-303
© 2021 J Plant Biotechnol