Project name: Mutant_aggregation

Status: done

submitted: 2018-12-13 10:08:37, status changed: 2018-12-13 10:28:52
Settings
Chain sequence(s) A: DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLPK
B: DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATVKSRWSGSHQFEQLSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLPK
Distance of aggregation 5 Å
Dynamic mode No
Mutated residues KB601N
Energy difference between WT (input) and mutated protein (by FoldX) -2.29117 kcal/mol

Changes in protein stability upon mutation are calculated using the FoldX forcefield. Computational prediction of protein stability is used with the intention of preventing the experimental characterization of proteins bearing mutations that significantly destabilize their structure. Mutations resulting in a predicted reduction in protein stability ≥ 1 kcal/mol are considered disruptive.

Show buried residues

Minimal score value
-2.3192
Maximal score value
2.1253
Average score
-0.3013
Total score value
-161.5103

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
448 D A -2.1147
449 D A -2.0921
450 W A -0.3036
451 E A -0.4522
452 I A 0.0000
453 P A -0.4912
454 D A -1.9059
455 G A -0.9856
456 Q A -1.0520
457 I A 0.0586
458 T A 0.1703
459 V A 0.8707
460 G A -0.3361
461 Q A -1.5897
462 R A -1.6685
463 I A 1.6409
464 G A 0.3521
465 S A -0.3132
466 G A -0.5457
467 S A 0.0553
468 F A 1.8930
469 G A 0.3483
470 T A 0.0427
471 V A 0.4360
472 Y A -0.0422
473 K A -0.5637
474 G A 0.0000
475 K A -1.6118
476 W A 0.0000
477 H A -0.1965
478 G A -0.4280
479 D A -1.9693
480 V A 0.0000
481 A A -0.0343
482 V A 0.0000
483 K A -0.4363
484 M A 0.0602
485 L A 0.0380
486 N A -1.0832
487 V A 0.5314
488 T A 0.0821
489 A A 0.0372
490 P A -0.0538
491 T A -0.1307
492 P A -0.6482
493 Q A -1.3969
494 Q A -0.6173
495 L A 0.2243
496 Q A -0.8010
497 A A -0.1641
498 F A 0.0000
499 K A -0.9707
500 N A -1.7547
501 E A -2.0552
502 V A 0.0000
503 G A -0.1052
504 V A 0.6519
505 L A 0.2057
506 R A -1.0511
507 K A -0.5138
508 T A 0.0000
509 R A 0.0000
510 H A 0.0000
511 V A 0.4187
512 N A 0.0000
513 I A 0.0000
514 L A 0.2389
515 L A 0.2041
516 F A 0.0000
517 M A 0.0000
518 G A 0.0000
519 Y A 0.0000
520 S A 0.0000
521 T A -0.2687
522 K A -1.4464
523 P A -0.5897
524 Q A -0.6014
525 L A 0.0000
526 A A 0.0000
527 I A 0.0000
528 V A 0.0000
529 T A -0.0085
530 Q A 0.0000
531 W A 0.2790
532 C A -0.2005
533 E A -1.8882
534 G A -0.8109
535 S A -0.1378
536 S A 0.0169
537 L A 0.0000
538 Y A 0.2314
539 H A -0.0432
540 H A 0.0000
541 L A 0.0000
542 H A 0.1422
543 I A 2.1253
544 I A 1.5809
545 E A -1.5350
546 T A -0.6716
547 K A -1.6701
548 F A -0.4623
549 E A -1.7851
550 M A 0.0000
551 I A 1.5946
552 K A -0.1749
553 L A 0.0000
554 I A 0.0000
555 D A -0.5464
556 I A 0.0000
557 A A 0.0000
558 R A -0.7121
559 Q A -0.2775
560 T A 0.0000
561 A A 0.0000
562 Q A -0.2067
563 G A 0.0000
564 M A 0.0000
565 D A -0.1725
566 Y A 0.0000
567 L A 0.0000
568 H A 0.0000
569 A A 0.0026
570 K A -0.2817
571 S A -0.2595
572 I A 0.0000
573 I A 0.6072
574 H A 0.0000
575 R A -1.3019
576 D A -0.6723
577 L A 0.0000
578 K A -0.1772
579 S A 0.0000
580 N A -0.4173
581 N A 0.0000
582 I A 0.0000
583 F A 0.3664
584 L A 0.0000
585 H A -0.3843
586 E A -0.8398
587 D A -1.2585
588 L A 0.3546
589 T A 0.0987
590 V A 0.0000
591 K A 0.0000
592 I A 0.0000
593 G A 0.0000
594 D A -1.7073
595 F A 0.0260
596 G A -0.5148
613 L A 1.5084
614 S A -0.0154
615 G A -0.5108
616 S A -0.1106
617 I A 0.0000
618 L A 0.1772
619 W A 0.0000
620 M A 0.1231
621 A A 0.0000
622 P A 0.0000
623 E A 0.0000
624 V A 0.0000
625 I A 0.0000
626 R A -0.9641
627 M A 0.3364
628 Q A -1.2499
629 D A -1.5903
630 K A -2.1266
631 N A -1.5835
632 P A 0.0000
633 Y A 0.1929
634 S A 0.0847
635 F A 0.3777
636 Q A -0.2145
637 S A 0.0000
638 D A 0.0000
639 V A 0.0000
640 Y A 0.0000
641 A A 0.0000
642 F A 0.0000
643 G A 0.0000
644 I A 0.0000
645 V A 0.0000
646 L A 0.0000
647 Y A 0.0000
648 E A 0.0000
649 L A 0.0000
650 M A 0.0000
651 T A -0.0064
652 G A -0.2128
653 Q A -0.2934
654 L A 0.2679
655 P A 0.0000
656 Y A 0.1122
657 S A -0.4191
658 N A -1.2278
659 I A -0.0142
660 N A -1.3554
661 N A -1.3855
662 R A -1.8491
663 D A -2.2157
664 Q A -1.0715
665 I A 0.0000
666 I A 0.9676
667 F A 1.9170
668 M A 0.5410
669 V A 0.0000
670 G A 0.0000
671 R A -1.9030
672 G A -0.4187
673 Y A 1.2952
674 L A 0.4103
675 S A -0.1745
676 P A 0.0000
677 D A -1.7296
678 L A -0.0984
679 S A -0.4153
680 K A -1.3589
681 V A -0.1349
682 R A -0.6715
683 S A -0.5695
684 N A -1.2985
685 C A -0.1698
686 P A -0.3348
687 K A -1.7621
688 A A -0.2800
689 M A 0.0000
690 K A -1.1186
691 R A -1.9548
692 L A 0.0000
693 M A 0.0000
694 A A -0.2030
695 E A -1.1548
696 C A 0.0000
697 L A 0.0000
698 K A -1.1625
699 K A -2.1706
700 K A -2.1008
701 R A -1.1097
702 D A -2.0436
703 E A -1.2383
704 R A 0.0000
705 P A 0.0387
706 L A 0.3930
707 F A 0.0000
708 P A -0.4768
709 Q A -1.2418
710 I A 0.0000
711 L A 0.0000
712 A A -0.1027
713 S A -0.0478
714 I A 0.0000
715 E A -0.5854
716 L A 1.3855
717 L A 0.0000
718 A A -0.3319
719 R A -1.8814
720 S A -0.4926
721 L A 0.2360
722 P A -0.5053
723 K A -1.7461
448 D B -2.1145
449 D B -2.0902
450 W B -0.2897
451 E B -0.4405
452 I B 0.0000
453 P B -0.4979
454 D B -1.9070
455 G B -0.9735
456 Q B -0.9819
457 I B 0.0637
458 T B 0.1167
459 V B 0.6880
460 G B -0.3633
461 Q B -1.5887
462 R B -1.7187
463 I B 1.4342
464 G B 0.2587
465 S B -0.3141
466 G B -0.5226
467 S B -0.1428
468 F B 0.3031
469 G B 0.0000
470 T B 0.0512
471 V B 0.3188
472 Y B -0.1252
473 K B -0.5516
474 G B 0.0000
475 K B -1.4852
476 W B 0.0000
477 H B -0.1188
478 G B 0.0000
479 D B -1.9423
480 V B 0.0000
481 A B -0.0358
482 V B 0.0000
483 K B -0.3381
484 M B 0.0521
485 L B 0.0000
486 N B -0.6546
487 V B 0.1597
488 T B -0.0047
489 A B 0.0376
490 P B -0.0516
491 T B -0.1281
492 P B -0.6172
493 Q B -1.4026
494 Q B -0.3762
495 L B 0.1874
496 Q B -1.2312
497 A B -0.2348
498 F B 0.0000
499 K B -0.9793
500 N B -1.4183
501 E B 0.0000
502 V B 0.0000
503 G B -0.1145
504 V B 0.4875
505 L B 0.0472
506 R B -1.0693
507 K B -0.5054
508 T B 0.0000
509 R B 0.0000
510 H B 0.0000
511 V B 0.4895
512 N B 0.0000
513 I B 0.0000
514 L B 0.2385
515 L B 0.2017
516 F B 0.0000
517 M B 0.0000
518 G B 0.0000
519 Y B 0.0000
520 S B 0.0000
521 T B -0.3066
522 K B -1.6462
523 P B -0.6434
524 Q B -0.5642
525 L B 0.0000
526 A B 0.0000
527 I B 0.0000
528 V B 0.0000
529 T B -0.0086
530 Q B 0.0000
531 W B 0.2490
532 C B -0.2053
533 E B -1.8894
534 G B -0.8127
535 S B -0.1407
536 S B 0.0045
537 L B 0.0000
538 Y B 0.2459
539 H B -0.0562
540 H B 0.0000
541 L B 0.0000
542 H B 0.1316
543 I B 2.0864
544 I B 1.5969
545 E B -1.5300
546 T B -0.6685
547 K B -1.6666
548 F B -0.4484
549 E B -1.7823
550 M B 0.0000
551 I B 1.5504
552 K B -0.0572
553 L B 0.0000
554 I B 0.0000
555 D B -0.5422
556 I B 0.0000
557 A B 0.0000
558 R B -0.7649
559 Q B -0.2855
560 T B 0.0000
561 A B 0.0000
562 Q B -0.2006
563 G B 0.0000
564 M B 0.0000
565 D B 0.0000
566 Y B 0.0000
567 L B 0.0000
568 H B 0.0000
569 A B 0.0025
570 K B -0.3318
571 S B -0.2692
572 I B 0.0000
573 I B 0.3053
574 H B 0.0000
575 R B -0.9866
576 D B -0.5693
577 L B 0.0000
578 K B -0.1819
579 S B 0.0000
580 N B -0.3879
581 N B 0.0000
582 I B 0.0000
583 F B 0.3071
584 L B 0.0000
585 H B -0.3925
586 E B -0.9168
587 D B -1.1011
588 L B 0.8068
589 T B 0.1788
590 V B 0.0000
591 K B 0.0000
592 I B 0.0000
593 G B 0.0000
594 D B -1.3366
595 F B 0.0000
596 G B -0.1308
597 L B 0.0000
598 A B 0.0105
599 T B -0.0398
600 V B 0.0000
601 N B -0.3416 mutated: KB601N
602 S B -0.5158
603 R B -1.8849
604 W B 0.0000
605 S B -0.2793
606 G B -0.4366
607 S B -0.2792
608 H B 0.0000
609 Q B -0.3400
610 F B 1.5694
611 E B -1.4495
612 Q B -1.1460
613 L B 0.5776
614 S B -0.1514
615 G B -0.4363
616 S B 0.0000
617 I B 0.0000
618 L B 0.1717
619 W B 0.0000
620 M B 0.0000
621 A B 0.0000
622 P B 0.0000
623 E B 0.0000
624 V B 0.0000
625 I B 0.0000
626 R B -0.9310
627 M B 0.5138
628 Q B -1.3507
629 D B -2.3192
630 K B -2.2588
631 N B -1.5844
632 P B 0.0000
633 Y B 0.3178
634 S B 0.1276
635 F B 0.4754
636 Q B -0.1467
637 S B 0.0000
638 D B 0.0000
639 V B 0.0000
640 Y B 0.0000
641 A B 0.0000
642 F B 0.0000
643 G B 0.0000
644 I B 0.0000
645 V B 0.0000
646 L B 0.0000
647 Y B 0.0000
648 E B 0.0000
649 L B 0.0000
650 M B 0.0000
651 T B -0.0001
652 G B -0.2227
653 Q B -0.5129
654 L B 0.2551
655 P B 0.0000
656 Y B 0.1169
657 S B -0.4178
658 N B -1.2326
659 I B -0.0364
660 N B -1.4292
661 N B -1.7819
662 R B -2.0307
663 D B -2.2220
664 Q B -1.0308
665 I B 0.0000
666 I B 0.8505
667 F B 1.5810
668 M B 0.5180
669 V B 0.0000
670 G B 0.0000
671 R B -1.8605
672 G B -0.1908
673 Y B 1.3231
674 L B 0.4231
675 S B -0.0801
676 P B 0.0000
677 D B -1.7384
678 L B -0.0968
679 S B -0.3007
680 K B -0.7491
681 V B -0.0487
682 R B -0.7637
683 S B -0.5861
684 N B -1.2981
685 C B -0.1707
686 P B -0.3357
687 K B -1.7747
688 A B -0.2800
689 M B 0.0000
690 K B -1.2321
691 R B -1.9753
692 L B 0.0000
693 M B 0.0000
694 A B -0.1978
695 E B -1.1251
696 C B 0.0000
697 L B 0.0000
698 K B -1.1322
699 K B -2.0036
700 K B -2.1792
701 R B -1.7007
702 D B -2.1507
703 E B -1.2335
704 R B 0.0000
705 P B 0.0446
706 L B 0.4189
707 F B 0.0000
708 P B -0.4766
709 Q B -1.2418
710 I B 0.0000
711 L B 0.1852
712 A B -0.0727
713 S B -0.0498
714 I B 0.0000
715 E B -0.6106
716 L B 1.3795
717 L B 0.0000
718 A B -0.4217
719 R B -1.8814
720 S B -0.4912
721 L B 0.2478
722 P B -0.5036
723 K B -1.7462

 

Laboratory of Theory of Biopolymers 2015