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 |