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Table 4 Important residues interacting with the putative UGT2B10 substrates obtained after docking calculations with AutoDock Vina. These results were obtained with Protein Ligand Interaction Profiler (PLIP) [49]

From: A potential implication of UDP-glucuronosyltransferase 2B10 in the detoxification of drugs used in pediatric hematopoietic stem cell transplantation setting: an in silico investigation

UDPGlcA

Hydrophobic interactions

Residue

Distance

Ligand atom

38A ILE

3.34

3

Hydrogen bonds

Residue

Distance H-A

Donor – acceptor atom

9A TYR

2.79

36 [O3] - 128 [O2]

9A TYR

2.45

136 [O3] - 31 [O.co2]

37A SER

2.9

404 [O3] - 36 [O3]

63A GLU

3.17

22 [O3] - 654 [O.co2]

87A GLN

3.13

904 [Nam] - 31 [O.co2]

287A SER

2.11

2894 [O3] - 19 [O3]

287A SER

2.25

2889 [Nam] - 29 [O3]

288A MET

3.12

2897 [Nam] - 29 [O3]

314A ARG

2.23

3154 [Ng+] - 15 [O3]

314A ARG

3.04

3155 [Ng+] - 15 [O3]

335A GLN

3.06

3362 [Nam] - 8 [Nam]

335A GLN

2.99

3369 [Nam] - 8 [Nam]

336A ASN

2.06

3374 [Nam] - 10 [O2]

358A GLU

1.95

8 [Nam] - 3586 [O-]

375A GLN

3.48

3737 [Nam] - 31 [O.co2]

Amitriptyline

Hydrophobic interactions

Residue

Distance

Ligand atom

11A LEU

2.8

11

62A PHE

3.12

19

91A ILE

3.76

18

94A ALA

3.78

19

98A ILE

3.9

18

129A TYR

3.01

11

129A TYR

3.45

10

129A TYR

3.19

8

150A PHE

2.91

11

150A PHE

2.88

12

150A PHE

3.41

5

176A LYS

3.33

14

196A PHE

3.48

15

200A PHE

3.37

18

372A PHE

3.79

5

373A PHE

3.57

5

373A PHE

2.71

6

Hydrogen bonds

Residue

Distance H-A

Donor – acceptor atom

59A LYS

2.41

586 [N3+] - 2 [N3]

Itraconazole

Hydrophobic interactions

Residue

Distance

Ligand atom

9A TYR

3.09

46

91A ILE

3.58

30

94A ALA

2.87

30

95A ILE

3.33

17

98A ILE

3.92

17

102A PHE

3.41

18

129A TYR

2.98

26

131A PRO

2

14

135A LEU

3.54

4

150A PHE

2.38

48

198A PHE

2.69

6

200A PHE

3.94

15

200A PHE

3.59

17

200A PHE

3.89

30

208A TRP

4

4

208A TRP

3.32

18

212A TYR

3.29

4

372A PHE

3.07

44

373A PHE

3.49

27

373A PHE

2.67

49

373A PHE

3.43

29

Hydrogen bonds

Residue

Distance H-A

Donor – acceptor atom

59A LYS

2.47

614 [N3+] - 41 [Nar]

227A ARG

3.22

2322 [Ng+] - 9 [O2]

Halogen bonds

Residue

Distance

Donor – acceptor atom

87A GLN

2.68

2 [Cl] - 907 [Nam]

Acetaminophen (APAP)

Hydrophobic interactions

Residue

Distance

Ligand atom

62A PHE

3.35

9

129A TYR

3.67

1

150A PHE

3.43

1

150A PHE

3.39

6

372A PHE

3.68

7

373A PHE

3.24

10

Hydrogen bonds

Residue

Distance H-A

Donor – acceptor atom

59A LYS

2.2

578 [N3+] - 3 [O2]

Bilirubine

Hydrophobic interactions

Residue

Distance

Ligand atom

11A LEU

3.07

28

62A PHE

2.33

1

62A PHE

3.03

8

91A ILE

3.73

12

94A ALA

3.04

1

98A ILE

3.03

43

98A ILE

2.63

1

102A PHE

3.68

41

128A ALA

2.07

26

129A TYR

3.58

34

129A TYR

3.2

14

131A PRO

2.55

41

148A HIS

3.73

27

150A PHE

3.58

20

150A PHE

2.72

28

150A PHE

3.47

30

176A LYS

2.98

12

194A LEU

3.35

25

196A PHE

3.97

21

200A PHE

3.3

34

208A TRP

3.27

42

373A PHE

3.4

30

373A PHE

2.51

7

Hydrogen bonds

Residue

Distance H-A

Donor – acceptor atom

9A TYR

2.56

33 [O.co2] - 139 [O3]

176A LYS

2.29

1778 [N3+] - 17 [Npl]

Lorazepam

Hydrophobic interactions

Residue

Distance

Ligand atom

11A LEU

2.93

9

62A PHE

3.82

14

91A ILE

3.77

16

91A ILE

3.42

15

94A ALA

3.97

14

129A TYR

2.8

11

129A TYR

3.27

3

196A PHE

3.59

16

200A PHE

2.93

15

373A PHE

3.37

12

Hydrogen bonds

Residue

Distance H-A

Donor – acceptor atom

59A LYS

1.67

588 [N3+] - 1 [Nam]

Mycophenolic acid

Hydrophobic interactions

Residue

Distance

Ligand atom

9A TYR

3.87

1

91A ILE

3.88

14

98A ILE

2.94

18

129A TYR

3.69

17

129A TYR

3.21

16

150A PHE

3.16

1

196A PHE

3.11

17

200A PHE

3.41

18

200A PHE

3.42

16

373A PHE

3.2

14

Hydrogen bonds

Residue

Distance H-A

Donor – acceptor atom

59A LYS

3.52

590 [N3+] - 12 [O3]

88A GLU

2.57

888 [Nam] - 7 [O2]

Voriconazole

Hydrophobic interactions

Residue

Distance

Ligand atom

11A LEU

3.56

18

129A TYR

3.13

16

150A PHE

2.97

18

150A PHE

3.76

20

150A PHE

2.61

8

176A LYS

3.82

21

373A PHE

3.25

8

373A PHE

2.72

7

Hydrogen bonds

Residue

Distance H-A

Donor – acceptor atom

59A LYS

2.95

591 [N3+] - 2 [Nar]

87A GLN

2.77

884 [Nam] - 2 [Nar]

Hydroxy voriconazole

Hydrophobic interactions

Residue

Distance

Ligand atom

11A LEU

3.58

22

129A TYR

3.16

18

150A PHE

3

22

150A PHE

3.71

20

150A PHE

2.62

10

176A LYS

3.79

19

373A PHE

3.36

10

373A PHE

2.67

9

Hydrogen bonds

Residue

Distance H-A

Donor – acceptor atom

59A LYS

2.96

593 [N3+] - 14 [Nar]

87A GLN

2.83

886 [Nam] - 14 [Nar]

88A GLU

2.45

891 [Nam] - 16 [O3]

dihydroxy voriconazole

Hydrophobic interactions

Residue

Distance

Ligand atom

62A PHE

2.83

21

91A ILE

3.35

23

98A ILE

3.65

21

129A TYR

2.92

20

150A PHE

2.93

10

200A PHE

3.79

23

372A PHE

3.65

9

373A PHE

3.17

19

373A PHE

2.95

10

Hydrogen bonds

Residue

Distance H-A

Donor – acceptor atom

59A LYS

2.92

595 [N3+] - 15 [N2]

87A GLN

3.12

888 [Nam] - 14 [O2]

88A GLU

2.28

893 [Nam] - 17 [O2]

4-Hydroxyvoriconazole

Hydrophobic interactions

Residue

Distance

Ligand atom

11A LEU

3.74

12

129A TYR

3.01

12

129A TYR

3.11

10

150A PHE

2.84

12

150A PHE

2.99

1

196A PHE

3.47

14

196A PHE

3.39

15

373A PHE

3.02

1

373A PHE

2.74

2

Hydrogen bonds

Residue

Distance H-A

Donor – acceptor atom

59A LYS

2.11

593 [N3+] - 6 [Nar]

Halogen bonds

Residue

Distance

Donor atom

59A LYS

3.15

25 [F] - 593 [N3+]

Voriconazole-N-oxide

Hydrophobic interactions

Residue

Distance

Ligand atom

11A LEU

3.63

18

91A ILE

2.98

8

128A ALA

3.92

20

129A TYR

3.05

18

150A PHE

3.78

20

176A LYS

3.71

8

196A PHE

3.57

20

373A PHE

3

8

Hydrogen bonds

Residue

Distance H-A

Donor – acceptor atom

59A LYS

2.91

592 [N3+] - 5 [Nar]

Halogen bonds

Residue

Distance

Donor – acceptor atom

59A LYS

3.55

25 [F] - 592 [N3+]

Voriconazole-N-oxide intermediate UK 215,364 [35]

Hydrophobic interactions

Residue

Distance

Ligand atom

62A PHE

3.48

4

Hydrogen bonds

Residue

Residue

Residue

59A LYS

2.42

583 [N3+] - 9 [N3]

63A GLU

2.26

11 [N3] - 627 [O.co2]

87A GLN

3.21

876 [Nam] - 11 [N3]

  1. Distance H-A: distance hydrogen/acceptor