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Table 2 The molecular docking study between ligands and the E. coli cell proteins

From: In vitro and in silico studies of enterobactin-inspired Ciprofloxacin and Fosfomycin first generation conjugates on the antibiotic resistant E. coli OQ866153

Proteins

Ligands

Docking score

Interact H-bonds

No. of H-bonds

Pi-cations

Pi-pi stacking

Salt bridges

AcrB

Ciprofloxacin

-4.151

GLN89, THR91

2

   

Fosfomycin

-4.964

SER79, GLU826

2

   

Enterobactin

-6.565

SER79, THR91, PHE617, GLU683, ASN719, GLU817, GLU826

8

   

TolC

Ciprofloxacin

-4.113

ASN58, GLN273

2

   

Fosfomycin

-4.917

ASP56

1

   

Enterobactin

-6.308

GLN273 (A), GLN273 (C), GLY271

3

   

FepA

Fe+3-enterobactin

-5.585

ARG283

1

   

Fe+3-enterobactin -Ciprofloxacin

-6.3

ARG283, PHE 337

2

   

Fe+3-enterobactin -Fosfomycin

-5.605

ARG283

1

  

ARG283

FepB

Fe+3-enterobactin

-4.388

ASN77, THR74

2

 

PHE300

 

Fe+3-enterobactin -Ciprofloxacin

-6.789

ARG87

1

LYS270

  

Fe+3-enterobactin -Fosfomycin

-5.986

ASN77, ARG78, THR200

3

 

PHE300

ARG78

FepC

Fe+3-enterobactin

-7.09

TRP65

1

 

TRP65

 

Fe+3-enterobactin -Ciprofloxacin

-7.120

TRP65, LEU26, THR52

3

 

TRP65

 

Fe+3-enterobactin -Fosfomycin

-7.675

VAL28

1

   

FepD

Fe+3-enterobactin

-6.217

GLN179, SER187, ASN192

4

   

Fe+3-enterobactin -Ciprofloxacin

-6.810

ASN 192, THR 195

2

   

Fe+3-enterobactin -Fosfomycin

-8.016

SER102, PHE182, TRP183

3

   

FepG

Fe+3-enterobactin

-5.318

GLU172

  

PHE111

 

Fe+3-enterobactin -Ciprofloxacin

-6.360

No Bonds

    

Fe+3-enterobactin -Fosfomycin

-6.3136

THR173, ALA107, LYS168

   

LYS168

DNA gyrase

Ciprofloxacin

-6.264

SER129, THR173

2

   

Fe+3-enterobactin -Ciprofloxacin

-8.597

GLU50, ASP57

3

   

MurA

Fosfomycin

-3.756

ASP211

2

   

Fe+3-enterobactin -Fosfomycin

-5.481

ASP260, ASP257, ARG212, ASP211

7

ARG212

  
  1. ALA Alanine, ARG Arginine, ASN Asparagine, ASP Aspartic acid, GLN Glutamine, GLU Glutamic acid, GLY Glycine, LEU Leucine, LYS Lysine, PHE Phenylalanine, SER Serine, THR Threonine, TRP Tryptophan, VAL Valine