Table 2.
Average differences in deuteration levels (in %) of apo ERαLBD in the presence of different ligands.
| Structure | AA | Daidzein | Genistein | Quercetin | Zearalenone | Kaempferol | Coumestrol | Fisetin | Resveratrol | Estradiol | 4-Hydroxy-Tamoxifen | Raloxifene | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| # | End | ||||||||||||
| H2 | 311 | 319 | −15.8 | −11.7 | −14.0 | −4.6 | −6.5 | −9.2 | −4.2 | −13.1 | −13.0 | −2.9 | −7.3 |
| H2/LOOP | 320 | 327 | −11.5 | −11.6 | −12.6 | −2.1 | −5.6 | −7.0 | −3.9 | −6.1 | −2.3 | −0.5 | −2.0 |
| LOOP/H3 | 328 | 339 | −7.9 | −2.6 | −13.0 | −0.1 | −2.6 | −0.6 | −3.8 | −2.1 | −8.2 | −2.3 | −8.2 |
| LOOP/H3 | 330 | 342 | −10.1 | −6.6 | −14.3 | −3.2 | −4.7 | −6.1 | −7.1 | −6.3 | −4.1 | −4.6 | −3.5 |
| H3 | 343 | 349 | −13.8 | −10.5 | −15.1 | −6.3 | −0.8 | −14.3 | −5.2 | −12.2 | −15.1 | −10.2 | −10.1 |
| H3/LOOP/H4 | 350 | 367 | −10.2 | −10.3 | −12.5 | −13.2 | −8.4 | −9.6 | −6.1 | −11.8 | −11.1 | −12.6 | −12.1 |
| H3/LOOP/H4 | 350 | 369 | −9.3 | −7.3 | −11.1 | −10.3 | −4.4 | −8.0 | −4.8 | −10.5 | −10.0 | −12.7 | −12.3 |
| H3/LOOP/H4 | 350 | 370 | −8.7 | −8.4 | −10.2 | −5.8 | −6.9 | −7.2 | −3.6 | −8.5 | −4.3 | −12.7 | −13.8 |
| H3/LOOP/H4 | 358 | 367 | −10.1 | −9.6 | −2.9 | −8.5 | −8.7 | −5.5 | −8.6 | −8.6 | −12.1 | −15.1 | −10.4 |
| H4/LOOP/H5 | 368 | 378 | −2.9 | −0.8 | −2.4 | 0.5 | 4.7 | −1.3 | 3.9 | −2.6 | 7.3 | 0.6 | 2.6 |
| H4/LOOP/H5 | 368 | 380 | −3.7 | 3.2 | 0.2 | 5.4 | 0.0 | 2.8 | 0.7 | −1.1 | 2.5 | −0.5 | 1.1 |
| H5 | 371 | 380 | −0.3 | −10.2 | 7.2 | 0.4 | 3.0 | 2.3 | 2.8 | 2.1 | 1.9 | −3.3 | −3.8 |
| H5 | 373 | 380 | −0.1 | 0.0 | 4.6 | 0.8 | 4.4 | 0.1 | 1.2 | 0.4 | −1.6 | −6.6 | 0.0 |
| LOOP/S1 | 391 | 402 | −3.3 | −4.0 | −7.3 | −3.5 | −5.8 | −4.9 | −4.1 | −2.6 | −7.2 | −6.4 | −6.4 |
| S1/LOOP/S2 | 403 | 410 | −15.6 | −16.4 | −17.3 | −13.8 | −7.1 | −17.7 | −8.1 | −12.8 | −18.6 | −5.9 | −17.5 |
| S1/LOOP/S2 | 403 | 408 | −7.9 | −9.0 | −11.9 | −9.8 | −0.6 | −13.8 | −3.5 | −7.0 | −12.4 | −9.5 | −11.5 |
| S2/H6/LOOP | 409 | 421 | −6.2 | −7.1 | −9.5 | −2.0 | −5.2 | −6.0 | −2.6 | −5.4 | −1.9 | −1.9 | −0.7 |
| S2/H6/LOOP | 409 | 423 | −6.4 | 0.0 | −11.2 | −1.7 | −1.1 | −4.7 | −0.5 | −5.8 | −0.8 | −0.1 | −0.4 |
| S2/H6/LOOP | 410 | 421 | −13.6 | −7.7 | −7.1 | −7.7 | 0.1 | −10.4 | −1.6 | −8.0 | 0.0 | −7.0 | −5.0 |
| S2/H6/LOOP | 411 | 421 | −6.5 | −5.7 | −4.6 | −3.1 | −5.9 | −6.2 | 0.4 | −4.6 | 0.0 | −2.4 | 1.1 |
| H7 | 422 | 428 | −8.7 | −6.2 | −6.3 | −3.5 | −2.9 | −5.4 | −0.5 | −6.1 | −1.4 | 1.4 | −1.7 |
| H7 | 429 | 435 | −5.8 | −2.4 | −4.5 | −4.7 | −2.0 | −3.4 | −1.1 | −4.4 | −2.8 | −4.6 | −1.8 |
| H7/LOOP | 429 | 440 | −7.7 | −6.1 | −11.1 | −2.6 | −7.0 | −4.9 | −5.9 | −5.7 | −7.7 | −6.2 | −6.9 |
| H7/LOOP/H8 | 429 | 445 | −4.9 | −4.8 | −8.2 | −2.9 | −3.3 | −3.2 | −5.7 | −3.8 | −6.1 | −5.3 | −6.3 |
| H7/LOOP/H8 | 436 | 444 | −6.7 | −4.1 | −6.1 | −5.8 | −4.4 | −6.4 | −2.4 | −5.4 | −5.4 | −4.6 | −3.2 |
| H7/LOOP/H8 | 436 | 445 | −4.0 | −1.1 | −5.5 | −0.8 | −2.9 | −0.8 | −1.8 | −2.1 | −3.2 | −3.5 | −2.6 |
| LOOP/H8 | 438 | 444 | −5.2 | −1.1 | −2.3 | −2.4 | 0.2 | −2.9 | 3.0 | −3.7 | 1.4 | −0.2 | 2.8 |
| H8/LOOP | 451 | 458 | −5.9 | −3.8 | −4.6 | 2.8 | −2.5 | −3.6 | 0.1 | −1.2 | 0.5 | 1.7 | 1.8 |
| H9/LOOP/H10 | 459 | 486 | −5.8 | −5.2 | −6.3 | −2.8 | −2.5 | −3.7 | −2.4 | −4.2 | −5.7 | −4.6 | −3.3 |
| H9/LOOP/H10 | 460 | 486 | −14.0 | −0.5 | −3.7 | −0.1 | −0.6 | −0.9 | −0.3 | −3.0 | −4.1 | −1.1 | 1.2 |
| H9/LOOP/H10 | 461 | 486 | −4.1 | −1.9 | −5.5 | −0.9 | −1.4 | −1.6 | −1.4 | −4.0 | −4.3 | −2.4 | −0.3 |
| LOOP/H10 | 462 | 486 | −3.9 | −3.8 | −7.2 | −2.4 | −2.0 | −2.6 | −2.2 | −4.4 | −4.0 | −2.8 | −3.4 |
| LOOP/H10 | 463 | 486 | −3.9 | −3.3 | −5.3 | −1.9 | −1.6 | −1.5 | −1.3 | −4.5 | −3.3 | −1.9 | −1.8 |
| H10/LOOP/H11 | 487 | 508 | −4.9 | −3.9 | −9.6 | 0.5 | −3.4 | −2.5 | −2.9 | −5.8 | −3.4 | −3.8 | −3.1 |
| H10/LOOP/H11 | 490 | 508 | −4.4 | −4.7 | −7.4 | 0.4 | −3.5 | −2.7 | −4.8 | −4.8 | −3.8 | −2.7 | −2.8 |
| H11 | 508 | 525 | −10.7 | −0.7 | −0.6 | 1.0 | −0.4 | −0.4 | 0.1 | 0.4 | −1.5 | −1.7 | −0.1 |
| H11 | 509 | 525 | −0.1 | 0.0 | −1.2 | 1.5 | 0.3 | −0.1 | −0.7 | 0.2 | −1.5 | −1.7 | 0.3 |
| H11 | 509 | 525 | −1.9 | −2.5 | −1.2 | −1.0 | −1.0 | −3.6 | −1.0 | −1.2 | −3.7 | −3.3 | −1.1 |
| H11 | 510 | 525 | −0.5 | −2.1 | −2.4 | −0.1 | −1.4 | −2.6 | −1.8 | −1.4 | −3.0 | −3.0 | −1.5 |
| H11 | 510 | 525 | −3.0 | −1.5 | −2.9 | −2.2 | 0.0 | −2.2 | −2.2 | −2.0 | −3.2 | −3.8 | −0.9 |
| H11/LOOP | 526 | 538 | −8.8 | −8.4 | −10.1 | −2.5 | −9.2 | −6.1 | −9.8 | −0.8 | −5.1 | −9.1 | |
| H11/LOOP/H12 | 526 | 540 | −7.4 | −6.7 | −12.4 | −2.1 | −4.3 | −2.1 | −3.5 | −6.4 | −7.2 | −7.7 | −6.4 |
| H12/LOOP | 541 | 554 | −5.8 | −2.5 | −7.6 | 1.5 | −2.3 | −2.8 | −3.1 | −2.7 | −1.4 | −2.0 | −1.9 |
| H12/LOOP | 542 | 554 | −7.0 | −4.1 | −5.5 | −2.5 | −3.0 | −3.1 | −3.4 | −1.8 | −1.1 | −1.9 | −3.3 |
| H12/LOOP | 545 | 554 | −3.9 | −2.4 | −2.7 | 1.4 | − 0.8 | −2.9 | 1.2 | −2.6 | −0.0 | 0.0 | −0.7 |