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Table 5 Average values of hydrogen bonds, RMSD, RMSF, RoG, SASA, trace of the covariance matrix values and MM/PBSA binding free energy values of the different UGT2B10 with putative substrates

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

Complex

Average number of intra-molecular hydrogen bonds ± SD

Average number of inter-molecular hydrogen bonds ± SD

Average RMSD [nm ± SD]

Average RoG [nm]

Average RMSF [nm ± SD]

Average SASA [nm2 ± SD]

Trace of the covariance matrix [nm2]

MMPBSAbinding free energy [kcal/mol]

UGT2B10 apo form

302.73 ± 9.60

N/A

0.39 ± 0.05

2.26 ± 1.38*10− 2

0.20 ± 0.08

216.39 ± 4.74

42.08

NA

UGT2B10-UDPGlcA

305.29 ± 11.70

7.54 ± 2.01

0.43 ± 0.05

2.28 ± 9.57*10− 4

0.19 ± 0.09

221.01 ± 5.74

38.82

NC

UGT2B10-UDPGlcA-AMT

290.12 ± 10.25

0.21 ± 0.41

0.49 ± 0.05

2.29 ± 1.16*10− 2

0.21 ± 0.12

227.45 ± 4.47

55.6

− 160.85 ± 10.99

UGT2B10-UDPGlcA-APAP

304.67 ± 8.96

1.16 ± 0.68

0.47 ± 0.08

2.24 ± 2.84*10− 2

0.25 ± 0.11

224.61 ± 4.02

76.97

− 174.24 ± 13.38

UGT2B10-UDPGlcA-BIL

292.97 ± 11.69

0.00 ± 0.00

0.39 ± 0.07

2.31 ± 1.88*10− 2

0.21 ± 0.13

234.64 ± 3.93

65.10

−104.00 ± 11.06

UGT2B10-UDPGlcA-ITZ

310.11 ± 10.43

0.24 ± 0.44

0.51 ± 0.05

2.33 ± 1.29*10− 2

0.23 ± 0.14

244.84 ± 6.86

60.70

− 127.79 ± 15.25

UGT2B10-UDPGlcA-LOR

300.25 ± 8.69

0.65 ± 0.79

0.42 ± 0.06

2.28 ± 1.14*10− 2

0.20 ± 0.10

230.58 ± 3.67

48.81

− 162.07 ± 19.30

UGT2B10- UDPGlcA-MPA

303.7 ± 9.09

2.48 ± 1.33

0.47 ± 0.05

2.33 ± 1.21*10− 2

0.22 ± 0.16

230.48 ± 6.97

60.23

− 158.46 ± 11.95

UGT2B10-UDPGlcA-VCZ

301.51 ± 9.69

0.76 ± 0.96

0.49 ± 0.07

2.31 ± 2.16*10− 2

0.24 ± 0.16

234.23 ± 5.28

87.61

−59.56 ± 17.13

UGT2B10-UDPGlcA-HVCZ

311.18 ± 9.89

0.87 ± 0.66

0.46 ± 0.05

2.27 ± 1.13*10− 2

0.19 ± 0.09

224.92 ± 5.18

40.50

−85.43 ± 14.23

UGT2B10-UDPGlcA-DHVCZ

308.33 ± 9.97

1.21 ± 0.83

0.43 ± 0.04

2.29 ± 1.13*10− 2

0.20 ± 0.10

227.99 ± 4.71

43.27

−86.34 ± 25.35

UGT2B10-UDPGlcA-4HVCZ

309.36 ± 11.59

0.00 ± 0.00

0.44 ± 0.03

2.26 ± 8.81*10− 3

0.18 ± 0.09

223.49 ± 6.05

38.55

−95.43 ± 18.47

UGT2B10-UDPGlcA-VCZ-N-O

303.01 ± 10.28

1.38 ± 0.78

0.43 ± 0.05

2.30 ± 1.28*10− 2

0.22 ± 0.11

233.91 ± 5.20

58.16

− 12.41 ± 19.02

UGT2B10-UDPGlcA-VCZ-N-O-intermediate UK-215,364 [35]

305.54 ± 12.28

0.72 ± 0.52

0.38 ± 0.03

2.3 ± 1.19*10− 2

0.18 ± 0.1

227.28 ± 4.55

37.75

− 164.44 ± 13.38

  1. Results are indicated as mean ± SD of the MD simulation’s analysis results. 4HVCZ 4-hydroxy voriconazole, AMT amitriptyline, APAP acetaminophen, BIL bilirubin, DHVCZ Di-hydroxy voriconazole, HVCZ Hydroxy voriconazole, ITZ itraconazole, LOR lorazepam, MPA mycophenolic acid, NC Not calculated, VCZ-N-O voriconazole N-oxide, RMSD root mean square deviation, RMSF root mean square fluctuation, RoG radius of gyration, UDPGlcA UDP-glucuronic acid
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BMC Molecular and Cell Biology

ISSN: 2661-8850

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