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Table 4 Nonbonding interactions of selected two DHB with six proteins (pose predicted by FireDock). CH conventional hydrogen bond, H hydrogen bond, C carbon hydrogen bond

From: Investigating the binding affinity, molecular dynamics, and ADMET properties of 2,3-dihydrobenzofuran derivatives as an inhibitor of fungi, bacteria, and virus protein

Interaction residue Distance Bond category Bond type Interaction residue Distance Bond category Bond type
DHB 2 + 1kum DHB 3 + 4k6l
 TRP563 2.215 H CH  GLY135 2.522 H C
 THR525 2.407 H C  PRO136 1.963 H C
 SER558 2.288 H C  LEU125 2.407 H Pi-D H
 THR525 2.607 Other Pi-Lone Pair  PRO136 4.231 Hydrophobic Alkyl
 THR524
THR525
4.930 Hydrophobic Amide-Pi Stacked  LEU85 4.128 Hydrophobic Alkyl
 ALA553 5.087 Hydrophobic Alkyl  LEU125 3.829 Hydrophobic Alkyl
 ALA553 4.238 Hydrophobic Alkyl  TRP25 5.244 Hydrophobic Pi-Alkyl
 ILE531 4.933 Hydrophobic Alkyl     
 TYR556 4.083 Hydrophobic Pi-Alkyl     
 TRP563 5.086 Hydrophobic Pi-Alkyl     
 TRP563 4.961 Hydrophobic Pi-Alkyl     
 TRP563 4.139 Hydrophobic Pi-Alkyl     
DHB 2 + 1ru7 DHB 3 +3rda
 SER291 2.564 H C  LEU63 2.524 H CH
 PRO307 2.034 H C  ASN143 2.333 H CH
 LEU293 1.966 H C  LEU58 2.020 G C
 CYS278 2.522 Other Sulfur-X  ASP98 3.335 Electrostatic Pi-Anion
 LYS281 3.333 Electrostatic Pi-Cation  ALA96 4.587 Hydrophobic Alkyl
 SER291 3.091 H Pi-Donor H  ALA96 3.843 Hydrophobic Alkyl
 LYS281 2.484 Hydrophobic Pi-Sigma  TRP106 4.791 Hydrophobic Pi-Alkyl
 LYS281 5.284 Hydrophobic Alkyl  ILE95 5.495 Hydrophobic Pi-Alkyl
 PRO307 3.699 Hydrophobic Alkyl     
DHB 3 +6og7 DHB 2 + 4tyd
 ASP83 1.843 H CH  GLY137 1.318 H CH
 ARG86 2.920 H CH  SER139 2.840 H CH
 PRO21 2.956 H C  VAL163 3.035 H CH
 PRO21 2.124 H C  LYS136 2.351 H C
 ASN20 2.545 H Pi-D H  LYS136 2.994 H C
 VAL18 4.884 Hydrophobic Alkyl  SER139 2.135 H C
 VAL18 5.293 Hydrophobic Alkyl  GLY162 1.365 H C
 VAL19 3.656 Hydrophobic Alkyl  HIS57 2.729 H C
 LEU23 5.444 Hydrophobic Alkyl  LYS136 4.992 Electrostatic Pi-Cati
 TYR82 4.897 Hydrophobic Pi-Alkyl  CYS159 5.342 Other Pi-Sulfur
 TYR82 5.358 Hydrophobic Pi-Alkyl  VAL132 4.192 Hydrophobic Alkyl
 HIS199 5.393 Hydrophobic Pi-Alkyl  ALA157 4.471 Hydrophobic Alkyl
 VAL19 4.222 Hydrophobic Pi-Alkyl  CYS159 3.009 Hydrophobic Alkyl
      HIS57 4.399 Hydrophobic Pi-Alkyl
      PHE154 3.796 Hydrophobic Pi-Alkyl
      LYS136 5.418 Hydrophobic Pi-Alkyl
      ALA156 5.132 Hydrophobic Pi-Alkyl
      ALA157 3.578 Hydrophobic Pi-Alkyl
DHB 2 + 3rda DHB 8 + 3rda
 ASN180 2.082 H CH  ASN180 2.497 H CH
 ASN224 1.866 H CH  PHE187 3.781 Hydrophobic Pi-Pi Stacked
 PHE187 3.674 Hydrophobic Pi-Pi Stacked  PHE187 4.996 Hydrophobic Pi-Alkyl
 ARG232 4.106 Hydrophobic Alkyl  TYR225 4.896 Hydrophobic Pi-Alkyl
 PHE187 5.312 Hydrophobic Pi-Alkyl     
 TYR225 5.360 Hydrophobic Pi-Alkyl