Table 3 Docking scores and receptors amino acids involved in the interactions with the ligand compounds

ABZ

-7.67

Val236 (3.38), Ser165 (2.84), Gln134 (3.27)

-5.01

Glu201^a (3.21), His302^c (3.59)

-5.22

Gly168^a (3.05), Trp335^c (3.55)

-5.74

Tyr119^c (4.33)

1

58.53

Glu198^a (3.01), Val236^a (2.78), Leu250^b (2.87)

-6.42

Thr207^a (2.93), Glu201^a (2.97)

Arg162^b (3.11 & 3.05)

-7.00

Cys173^a (3.56), Asp166^a (3.49 & 2.97)

-7.61

Tyr151^b (3.07)

2

84.79

Ser165^{a, b} (2.52 & 3.06), Asn226^b (3.42), Cys12^b (3.23)

-7.23

Asp202^a (2.78), Arg199^b (2.98)

-7.32

Asp166^a (2.90 & 2.81), Cys173^a (3.38), Asn308^a (3.45 & 3.03), Trp335^c (4.35)

-9.70

Tyr119^c (3.60)

3

85.16

Val226^a (2.50), Ser165^b (3.14), Asn226^b (2.82), Phe200^c (3.70)

-6.88

Glu201^a (3.30), Asp202^a (2.82 & 3.47), Arg199^b (3.20)

Lys163^b (3.10)

-7.79

Asn308^a (3.35), Cys173^a (3.21)

Asp166^a (2.90 & 2.95 & 3.05)

-8.43

Leu120^a (2.92), Tyr151^b (2.79)

4

66.66

Asn204^a (3.08), Asn226^a (3.09), Glu198^a (2.73), Ser165^b (2.84), Gln134^b (2.61)

-7.96

Glu201^a (3.46), Arg199^b (3.12)

-7.82

Asn308^a (3.13), Cys173^a (3.04)

Trp335^a (3.42), Asp166^a (2.89)

-9.10

Tyr151^b (2.99), Tyr59^c (4.25)

5

102.98

Glu198^a (2.82 & 3.29), Val236^a (3.35), Ser165^a,b (2.87 & 2.53), Tyr222^b (2.79)

-7.69

Asp202^a (3.55), Ser185^a (3.14)

Asn183^b (3.39)

-8.34

Asn308^a (3.18), Glu212^a (2.98)

Cys173^a (4.06), Asp166^a (3.00)

Trp174^b (3.32), Trp335^c (4.30 & 3.99)

-9.97

Tyr151^b (2.72)

6

51.58

Met233^a (3.36), Gln134^b (2.50), Tyr50^b (2.93), His28^b (3.26)

-6.74

–

-7.50

Cys173^a (3.16), Gly214^b (3.07)

-8.21

Tyr119^b (2.90)

7

78.49

Glu198^a (2.56 & 2.61), Met233^a (2.68), Gln134^b (2.61)

-6.85

Lys157^b (3.10)

-7.34

Asn308^a (3.09), His309^a (3.44)

Cys173^a (3.68)

-7.94

Tyr151^b (3.02)

8

134.90

Met233^a (3.81), Ile202^a (3.30), Thr237^a (3.23), Glu198^a (2.40 & 2.37), Val236^a (3.03), Ser165^b (2.52), Leu250^b (2.82)

-7.18

Asp202^a (3.48), Glu187^a (3.17)

Glu201^a (2.85), Arg199^b (3.13)

Leu210^b (3.35)

-7.87

His309^a (3.13)

-9.64

Gly121^a (2.95), Tyr151^b (2.93)

Tyr59^c (4.48)

9

79.28

Ser168^a (3.15), Thr237^a (2.38), Phe20^c (4.11)

-6.68

Asp202^a (3.12 & 2.96)

-6.81

Cys173^a (3.49), Trp335^c (4.09 & 4.53)

-8.21

–

10

72.24

Met233^a (3.28), Ser165^a (3.19 & 2.39), Gln134^b (2.83), Thr237^b (2.93)

-7.35

Arg199^b (3.13)

-6.85

Ile294^a (2.93), His296^a (2.92)

-8.83

Tyr59^c (4.01)

11

95.55

Phe167^a (2.79), Met233^a (3.01), Val236^a (3.13), Thr237^a (2.41), Glu198^a (2.64 & 2.45), Asn204^a (2.55 & 2.66), Leu250^b (3.08), Ser165^b (2.56), Phe167^c (4.83)

-7.15

Asp202^a (3.41 & 2.86)

Glu187^a (2.89), Thr207^a (2.88)

Arg162^b (3.00), Lys194^b (3.05)

-8.15

Asn308^a (3.32 & 2.79), Cys173^a (3.24), Trp335^a,c (3.09 & 3.88), Asp166^a (2.81)

-9.03

Tyr119^a (3.04)

12

73.39

Met233^{a, b} (3.33 & 3.29), Val236^a (2.87), Ser165^b (2.91), Gln134^b (2.67), Thr238^b (2.67)

-6.85

Glu201^a (2.81), Asp202^a (2.90)

-7.51

Asp166^a (3.03), Asp166^a (3.16)

Trp335^c (3.86)

-7.83

Leu157^a (2.92), Lys98^b (3.10 &

3.18), Lys11^b (3.21), Tyr119^c (3.96)

13

89.38

Met233^a (2.50), Ser165^b (2.36 & 2.77), Leu250^b (2.97), Thr238^b (2.74)

-7.22

Glu201^a (2.95)

-8.02

Asn308^a (3.23), His309^c (4.14)

-8.21

Tyr119^a (3.27)

14

0.44

Cys12^a (4.01), Met233^c (3.93), Phe167^d (3.86)

-5.39

Leu210^b (3.17)

-6.13

His309^a (2.99), Trp335^d (3.77)

-6.98

Leu57^c (4.27), Tyr119^e (3.81)

15

6.07

Val236^a (2.93), Glu198^a (2.64), Gln134^a (2.57), Gln134^b (2.57), Thr238^b (2.97)

-5.98

Asp202^a (3.47), Arg162^b (3.38)

-6.69

Asn169^a (2.92), Asp166^a (3.20)

Cys173^a (3.37), Gly171^c (4.68)

Trp335^d (3.88)

-7.77

Tyr59^c (4.22)

16

4.57

Glu198^a (2.74), Asp249^a (2.84), Leu250^a (3.21), Ser165^b (3.16)

-6.08

Thr207^a (2.78), Glu201^a (2.95 & 2.90), Leu210^b (3.08)

-6.76

Cys173^a (3.18), Gly213^c (3.80)

-7.58

Tyr119^c (4.07)

17

6.16

Val236^a (3.14), Glu27^a (3.03), Ser165^a (3.11), Gln134^b (2.80)

-6.07

Asp202^a (2.99), His211^a (3.00)

Glu201^a (2.78), Leu210^b (3.02)

Arg162^b (2.99), Thr205^c (3.82)

-6.93

His309^a (3.48), Asp166^a (3.31)

Cys173^a (3.59), Met288^a (3.03)

Gln167^b (2.98)

-7.90

–

18

33.67

Ser230^a (3.19), Glu198^a (2.51), Val236^a (2.99), Gln134^b (2.44 & 2.63), Ser165^b (2.95)

-7.00

Asp202^a (2.90), Thr207^a (2.95)

His211^b (2.97 & 3.54)

-7.59

Asn169^a (3.11), Cys173^a (3.14)

Asp166^a (2.88), Asn169^a (3.00)

Trp335^{c, d} (4.57 & 3.80)

-8.53

Tyr119^{a, c} (2.94 & 4.69), Leu157^a (2.80), Lys11^b (3.04),

Tyr59^c (4.45)

19

58.36

Met233^a (3.51), Phe167^a (2.44), Thr237^a (2.38), Glu27^a (2.98), Gln134^b (2.78), Ser165^b (2.90)

-7.46

Asp202^a (3.40), Glu201^a (3.01)

His302^a (3.12), Arg162^b (3.09)

Arg199^b (2.97), Pro209^c (4.61)

Leu210^c (4.67)

-7.75

Asp166^a (3.43), Cys173^a (3.60)

Glu212^a (2.85), Gln167^b (2.97)

His309^c (3.99), Asn308^c (4.59)

Trp335^c (3.95)

-8.47

Tyr151^b (3.21)