Table 2. List of interfacial warm and hot residues (ΔGmut→Ala > 1kcal/mol) for top 6 docked structures obtained from computational alanine scanning.
| Docked Structure | CRM1 Residues (10 ns) | CRM1 Residues (50 ns) | DDX3 Residues (10 ns) | DDX3 Residues (50 ns) |
|---|---|---|---|---|
| (3NBZ) ClusPro #6 | F386* L394* E510 † E511 R515 † * R553 † R556 † R596 R597 † Q601* V604 N767 D768 † Q853 S857 * T899 N903 † E907 L1052 | D401 * E510 † R596 Q895 Q902 Y948 | E180* S181* S183 E196 * L197 R199 E249* M254* N257 * R259* Y260 R262 R292* S293 † * R294 R296 D474 † Q477 † * T498 † R503 † * S520* E523 † * N551 * | E196* L197 M254* R478* R503 † * |
| (3NBZ) ClusPro #7 | Y381* F386 * D401* K446 † * R458 † E510 † R553 † R556 † R596 Y639 R765 Q770 E774 I806 K810 S857* F860 † Q895 F898 T899 Q902 N903 † Q906* E907 | F386 * D401* R458 † Y463 † * R596 R765 Q902 | E169 * T171 * R259* Y260 R263 E332 F340 D354 † * D368 T384 † * F385 † * E388* R394 D398 R480 † R534 † * N537* | N173 * R259* Y260 E388* Q477 † * R478* |
| (3NBZ) ClusPro #10 | Y381 * F386* D447 † * K455 † R458 † E459 † * Y463 † * E513 † R556 † K594 † R596 N767 D768 † Q770 K810 Q853 T899 Q902 N903 † E907 Y948 | Y381* E383* F386 * Y463 † * R596 R597 † R765 N767 | K255* Y260 R263 K264 I310 R311 D329 † E332 R333 K335 D339 E358 † * R362 † R363 D368 T369 K387 * E388 * Q390 † R394 D398 R534 † * | Q225 † * Y260 D368 D398 R488 Y580* |
| (3NBZ) FireDock #2 | N616* D624 † E655* L659 L660* Q663 D666 S667 I669 Q670 * Q671 T673* Q687 R712 * D716 † * N719* | L660* Q663 D666 S667 Q670* T673* R712 * D716 † * | N173* Q225 † T384 † * R394 F402 † * N414 † R488 D506 † * N509 K511 R534 † * N537 * | F385 † * Q390 † Y400 F402 † * R534 † * |
| (3NBZ) GRAMM-X #8 | K446 † * E459 † * R596 R765 K810 F898 Q902 I1008 | R596 | W421 E423 K440 D441 E464 L538 S543 † K564 | R548 K564 |
| (3GB8) ClusPro #7 | L67 † * K104 † E201 † Q990 * D991* Q993 † * L996* D1017 † * E1024 † | R62* W91 † K104 † Y105 * D196 D991* Q993 † * | E249* R259 * R276 † * E277 † * Q281 † * R287* K288 † * Y291* R294 R296 R311 D312 R315 Y576 * | L197 R276 † * R294 R315 D555* Y576 * |
bold face indicates the hot residues (i.e., ΔGmut→Ala >2 kcal/mol)
* Indicates the residues predicted by SPPIDER.
† Indicates the highly conserved residues based on ConSurf data.