Table 3. Hydrogen bond (HB) dynamics in SARAH domain dimers (MST2-MST2, MST2-RASSF5 and MST2-RASSF1A).
Only HBs with more than 1% occupancy are shown. HBs formed in more than 10% of the trajectory are highlighted in bold. Top: MST2 domains acting as an HB donor, Bottom: MST2 acting as a HB acceptor.
| MST2 (HB Donor) | MST2 | RASSF5 | RASSF1A |
|---|---|---|---|
| K441 | E412 (21.2%) | ||
| E408 (4.0%) | |||
| E446 | |||
| Q449 | |||
| R467 | Q389 (12.5%) | E316 (48.3%) | |
| E388 (52.0%) | |||
| R469 | E462 (98.7%) | E366 (3.0%) | E294 (4.0%) |
| Y470 | E462 (59.6%) | E387(24.2%) | H319 (23.6%) |
| E315 (9.2%) | |||
| K473 | E366 (7.0%) | E294 (1.1%) | |
| R474 | D456 (47.4%) | E388 (45.4%) | E316 (54.8%) |
| E385 (9.8%) | Q313 (11.1%) | ||
| K484 | L443 (6.0%) | F372 (3.0%) | D298 (18.9%) |
| K441 (4.8%) | D370 (9.4%) | F300 (3.3%) | |
| MST2 (HB Acceptor) | |||
| K441 | K484 (5.2%) | S413 (1.3%) | |
| L443 | K484 (4.5%) | S413 (17.1%) | |
| D438 | K333 (1.2%) | ||
| Q449 | |||
| D456 | R474 (25.4%) | R403 (1.6%) | R331 (62.1%) |
| E462 | R469 (88.6%) | Y399 (58.7) | K326 (28.8%) |
| Y470 (56.0%) | K398 (38.6) | Y327 (51.2%) | |
| E465 | |||
| Y470 | K391 (1.8%) | ||
| P476 | W369 (2.3%) |