Supporting Information

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Supporting Information

1

Table 1s. The results of (S)- and (R)-serine docked into crystal structure of the NR3B ligand binding core (PDB ID: 2RCB).

The lowest and highest values of MolDock Score, green and red were marked, respectivelly.

No. Ligand Chiral center coordinates

¹

MolDock Score

¹

RMSD

¹ fRMSDchiral²

X Y Z 0 1 2

Ref. (R)-serine 0 0 0 -72.2763 0 0 0 0

1 (S)-serine 3.171 5.021 3.07 -55.9995 7.3032 5.4993 6.3623 7.712 2 (S)-serine 2.91 5.593 3.843 -46.6982 7.9774 6.5729 10.1116 7.5533 3 (S)-serine 3.323 5.807 2.902 -52.4827 7.5157 5.9982 8.908 5.6971 4 (S)-serine 3.185 5.063 2.963 -59.7198 7.3210 6.6751 6.7422 7.6712 5 (S)-serine 3.261 5.473 4.442 -43.8705 8.0733 6.5868 9.7309 6.7338 6 (S)-serine 3.092 5.007 3.358 -50.2919 7.2374 6.4369 6.5328 8.0266 7 (S)-serine 3.231 5.504 1.971 -51.9979 6.9638 6.1405 8.1281 4.9838 8 (S)-serine 3.334 5.574 2.019 -50.4359 6.8454 6.3871 7.3211 5.1325 9 (S)-serine 0.171 0.277 -0.211 -43.1784 2.6604 6.4535 3.8016 4.0498 10 (S)-serine 0.392 0.287 -0.422 -45.4701 2.4527 6.4137 3.3817 3.0381 11 (S)-serine 4.087 4.997 1.723 -44.1496 6.8350 6.5060 5.2459 7.7875 12 (S)-serine 3.491 5.484 1.638 -50.0314 6.8666 6.4671 7.5994 4.8118 13 (S)-serine 3.483 5.482 1.642 -49.9049 6.8655 6.4942 7.6027 4.806 14 (S)-serine 3.189 5.387 3.794 -43.2126 7.5716 6.6297 7.1364 6.7412 15 (S)-serine 3.749 4.876 2.19 -49.9892 6.7862 6.4733 5.4546 7.4977 16 (S)-serine 3.199 5.864 3.526 -45.5931 7.6283 6.6535 7.2581 6.6069 17 (S)-serine 3.271 5.716 2.72 -50.6804 7.1890 6.3153 7.4339 5.7358 18 (S)-serine -0.347 0.453 -1.074 -58.9689 2.5399 4.7977 3.6569 3.8069 19 (S)-serine 3.173 5.388 3.595 -43.0886 7.4507 6.4935 6.9815 6.6524 20 (S)-serine 3.202 5.598 3.887 -44.4870 7.6703 6.4941 7.3633 6.5640 21 (S)-serine 3.173 5.391 3.021 -41.3909 7.3957 6.9468 6.7925 8.6648

Minimum : -59.7198 2.4527 4.7977 3.3817 3.0381

Maximum : -41.3909 8.0733 6.6751 10.1116 8.6648

Average : -48.6496 6.6261 6.3335 6.8355 6.2035

1 Results taken to the graph (Picture 4, Picture 5) in the main text;

2 Values correspond to selection of atom (Picture 3) reported in the article.

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Supporting Information

2

Table 2s. The results molecular dynamics of (S,S’)-fenoterol in catalytic center of SULT1A3 (PDB ID: 2A3R).

Time [fs] RMSD

¹ fRMSDchiral¹

0 1 2

0 0 0 0 0

10 2.4852 2.2893 1.7744 2.3938

30 2.6055 1.6785 1.6785 5.0386

50 2.186 1.7527 2.3046 2.6461

70 4.6954 5.2394 4.2696 6.0876

90 4.3424 4.5118 4.4969 4.6112

110 4.9222 5.3766 4.8225 4.9444

130 5.2871 5.9216 4.5837 7.110

150 4.6147 4.826 4.7151 5.3764

170 4.2479 4.5522 4.1513 5.2011

190 5.2246 5.6678 4.6742 6.2629

220 5.6715 6.2556 5.0437 7.5604

260 4.4895 5.1215 3.7884 5.7493

300 3.9342 4.3249 3.1681 4.935

340 4.1105 5.5412 2.9365 3.2482

380 5.5976 7.4029 4.751 4.7072

420 6.4874 7.8710 5.9499 6.1343

460 8.4109 9.7388 7.7404 9.1289

500 7.7806 9.1727 6.8437 8.7126

540 10.3876 12.6543 9.994 10.5105

580 9.136 11.4662 8.6918 9.0581

620 9.1753 11.1686 8.7251 10.6324

660 6.3971 7.6795 5.5206 7.4364

700 6.4014 7.9512 6.2027 5.9458

720 6.711 8.1828 5.84 8.1047

780 8.1256 9.9462 7.5404 10.1756

820 8.9111 10.9049 8.3635 10.0649

860 7.9788 9.6278 7.1534 9.6297

900 8.4591 10.3479 7.7225 10.1718

940 9.145 11.2075 8.6287 10.3778

980 7.5694 9.3209 7.3475 7.5238

1020 7.8949 9.3495 6.9845 9.6399

1060 6.3806 6.9398 5.969 7.7552

1100 7.5265 8.4678 7.4988 9.1578

1140 9.799 11.7344 9.2421 11.1625 1180 8.7841 10.3295 7.9634 9.9707 1220 10.3304 11.9447 10.3562 11.8596

1260 8.7006 9.8085 8.7925 8.8902

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Supporting Information

3 1300 6.9329 8.0516 6.8205 6.5717

1340 8.0034 8.9133 7.9428 9.1583

1380 9.1303 9.1976 9.0573 12.3478 1420 9.0947 9.7776 8.9124 11.6465 1460 9.7184 10.5528 9.2994 12.5954 1500 10.5734 11.7628 10.0007 13.7711 Minimum: 2.186 1.6785 1.6785 2.3938 Maximum: 10.5734 12.6543 10.3562 13.7711

Average: 6.780905 7.830277 6.324143 7.818323

1 Values correspond to selection of atom (Picture6) reported in the article.