Table 3 Ligand’s interaction toward EULP.

From: Structural elucidation of estrus urinary lipocalin protein (EULP) and evaluating binding affinity with pheromones using molecular docking and fluorescence study

S. No

Compound name

Binding energy kcal/mol

LibDock Score

H-Bonds

Bumps or Poses

Residue involved in Hydrogen bond

Bond length distance (Å)

Steric interaction

Bonded

Non-bonded

1

farnesol

32.7

92.7

1

10

Ser2

2.9

Met1, Ser2, Asp48, Leu67, Leu87

Lys45, Gly47, Val49, Ile50, Lys66, Val85, Thr86, Ala88

2

IBMP

32.6

60.8

2

13

Ser2

3.1

Asp48, Lys45, Ile50, Leu67

Met1, Gly47, Val49, Phy65, Lys66

Lue67

2.1

3

2-(octylthio) ethanol

18.1

59.9

2

73

Ser2

2.5

Ser2, Lys45, Asp48, Ile50, Leu67, Leu92

Met1, Phe5, Ile43, Val49, Phe65, Lys66, Leu87

Ser2

2.3

4

SBT

17.1

56.9

2

98

Arg107

2.2

Ile43, Leu92, Gln94, Ile105, Arg107

Ile52, Phe65, Glu73, Val85, Asn93, Lys106

5

HMH

8.9

51.5

3

97

Lys45

2.8

Lys45, Asp48, Leu67

Met1, Ser2, Lys45, Gly47, Val49, Ile50, Phy65, Lys66

Gly47

2.6

Asp48

2.2

Lue67

2.3

6

guanazole

13.1

45.1

1

9

Ser2

3.5

Lys45, Asp48, Ile50, Leu67

Met1, Gly47, Val49, Phe65

7

hydroperoxide

1.9

29.9

2

29

Leu67

2.8

Asp48, Ile50, Lys66

Ser2, Lys45, Val49, Phy65

Asp48

2.8

8

2-naphthol

21.1

59.7

1

21

Ser2

2.8

Lys45

Met1, Asp48, Ile50, Lys66, Leu67

  1. Notably, Protein-Ligand interactions observed and identified best interacting ligand based on binding energy and LibDock score of ligands towards EULP.
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