Project name: Azintuxizumab_Charged

Status: done

Started: 2026-07-13 19:07:35
Chain sequence(s) H: EVQLVESGGGLVQPGGSLRLSCAASGFTFSDYYMAWVRQAPGKGLEWVASINYDGSSTYYVDSVKGRFTISRDNAKNSLYLQMNSLRAEDTAVYYCARDRGYYFDYWGQGTTVTVSS
L: DVVMTQTPLSLSVTPGQPASISCRSSQSLVHSNGNTYLHWYLQKPGQSPQLLIYKVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDVGVYFCSQSTHVPPFTFGGGTKVEIK
input PDB
Selected Chain(s) H,L
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations No
alphaCutter usage No
Dynamic mode No
Automated mutations Yes
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:05)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:05)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:05)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:05)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:05)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:46)
[INFO]       AutoMut:  Residue number 9 from chain L and a score of 1.478 (leucine) selected for   
                       automated mutation                                                          (00:01:48)
[INFO]       AutoMut:  Residue number 113 from chain L and a score of 1.377 (valine) selected for  
                       automated mutation                                                          (00:01:48)
[INFO]       AutoMut:  Residue number 12 from chain H and a score of 1.207 (leucine) selected for  
                       automated mutation                                                          (00:01:48)
[INFO]       AutoMut:  Residue number 3 from chain L and a score of 1.000 (valine) selected for    
                       automated mutation                                                          (00:01:48)
[INFO]       AutoMut:  Residue number 124 from chain L and a score of 0.921 (valine) selected for  
                       automated mutation                                                          (00:01:48)
[INFO]       AutoMut:  Residue number 28 from chain H and a score of 0.790 (phenylalanine)         
                       selected for automated mutation                                             (00:01:48)
[INFO]       AutoMut:  Mutating residue number 9 from chain L (leucine) into glutamic acid         (00:01:48)
[INFO]       AutoMut:  Mutating residue number 113 from chain L (valine) into glutamic acid        (00:01:48)
[INFO]       AutoMut:  Mutating residue number 9 from chain L (leucine) into aspartic acid         (00:01:48)
[INFO]       AutoMut:  Mutating residue number 9 from chain L (leucine) into arginine              (00:01:56)
[INFO]       AutoMut:  Mutating residue number 9 from chain L (leucine) into lysine                (00:01:59)
[INFO]       AutoMut:  Mutating residue number 113 from chain L (valine) into lysine               (00:02:01)
[INFO]       AutoMut:  Mutating residue number 113 from chain L (valine) into aspartic acid        (00:02:12)
[INFO]       AutoMut:  Mutating residue number 12 from chain H (leucine) into glutamic acid        (00:02:21)
[INFO]       AutoMut:  Mutating residue number 113 from chain L (valine) into arginine             (00:02:23)
[INFO]       AutoMut:  Mutating residue number 12 from chain H (leucine) into aspartic acid        (00:02:23)
[INFO]       AutoMut:  Mutating residue number 12 from chain H (leucine) into arginine             (00:02:33)
[INFO]       AutoMut:  Mutating residue number 12 from chain H (leucine) into lysine               (00:02:34)
[INFO]       AutoMut:  Mutating residue number 3 from chain L (valine) into glutamic acid          (00:02:43)
[INFO]       AutoMut:  Mutating residue number 3 from chain L (valine) into aspartic acid          (00:02:49)
[INFO]       AutoMut:  Mutating residue number 124 from chain L (valine) into glutamic acid        (00:02:49)
[INFO]       AutoMut:  Mutating residue number 3 from chain L (valine) into lysine                 (00:02:55)
[INFO]       AutoMut:  Mutating residue number 3 from chain L (valine) into arginine               (00:02:59)
[INFO]       AutoMut:  Mutating residue number 124 from chain L (valine) into lysine               (00:03:00)
[INFO]       AutoMut:  Mutating residue number 124 from chain L (valine) into aspartic acid        (00:03:18)
[INFO]       AutoMut:  Mutating residue number 28 from chain H (phenylalanine) into glutamic acid  
                       Mutating residue number 28 from chain H (phenylalanine) into glutamic acid  (00:03:19)
[INFO]       AutoMut:  Mutating residue number 28 from chain H (phenylalanine) into aspartic acid  
                       Mutating residue number 28 from chain H (phenylalanine) into aspartic acid  (00:03:22)
[INFO]       AutoMut:  Mutating residue number 124 from chain L (valine) into arginine             (00:03:27)
[INFO]       AutoMut:  Mutating residue number 28 from chain H (phenylalanine) into arginine       (00:03:32)
[INFO]       AutoMut:  Mutating residue number 28 from chain H (phenylalanine) into lysine         (00:03:32)
[INFO]       AutoMut:  Effect of mutation residue number 9 from chain L (leucine) into glutamic    
                       acid: Energy difference: -0.6804 kcal/mol, Difference in average score from 
                       the base case: -0.0488                                                      (00:04:11)
[INFO]       AutoMut:  Effect of mutation residue number 9 from chain L (leucine) into lysine:     
                       Energy difference: -0.2397 kcal/mol, Difference in average score from the   
                       base case: -0.0470                                                          (00:04:11)
[INFO]       AutoMut:  Effect of mutation residue number 9 from chain L (leucine) into aspartic    
                       acid: Energy difference: -0.0653 kcal/mol, Difference in average score from 
                       the base case: -0.0485                                                      (00:04:11)
[INFO]       AutoMut:  Effect of mutation residue number 9 from chain L (leucine) into arginine:   
                       Energy difference: -0.4331 kcal/mol, Difference in average score from the   
                       base case: -0.0478                                                          (00:04:11)
[INFO]       AutoMut:  Effect of mutation residue number 113 from chain L (valine) into glutamic   
                       acid: Energy difference: -0.4774 kcal/mol, Difference in average score from 
                       the base case: -0.0404                                                      (00:04:11)
[INFO]       AutoMut:  Effect of mutation residue number 113 from chain L (valine) into lysine:    
                       Energy difference: -0.3195 kcal/mol, Difference in average score from the   
                       base case: -0.0390                                                          (00:04:11)
[INFO]       AutoMut:  Effect of mutation residue number 113 from chain L (valine) into aspartic   
                       acid: Energy difference: -0.1840 kcal/mol, Difference in average score from 
                       the base case: -0.0407                                                      (00:04:11)
[INFO]       AutoMut:  Effect of mutation residue number 113 from chain L (valine) into arginine:  
                       Energy difference: -0.3324 kcal/mol, Difference in average score from the   
                       base case: -0.0397                                                          (00:04:11)
[INFO]       AutoMut:  Effect of mutation residue number 12 from chain H (leucine) into glutamic   
                       acid: Energy difference: 0.6057 kcal/mol, Difference in average score from  
                       the base case: -0.0531                                                      (00:04:11)
[INFO]       AutoMut:  Effect of mutation residue number 12 from chain H (leucine) into lysine:    
                       Energy difference: 0.3179 kcal/mol, Difference in average score from the    
                       base case: -0.0507                                                          (00:04:11)
[INFO]       AutoMut:  Effect of mutation residue number 12 from chain H (leucine) into aspartic   
                       acid: Energy difference: 1.0157 kcal/mol, Difference in average score from  
                       the base case: -0.0533                                                      (00:04:11)
[INFO]       AutoMut:  Effect of mutation residue number 12 from chain H (leucine) into arginine:  
                       Energy difference: 0.1745 kcal/mol, Difference in average score from the    
                       base case: -0.0525                                                          (00:04:11)
[INFO]       AutoMut:  Effect of mutation residue number 3 from chain L (valine) into glutamic     
                       acid: Energy difference: -0.3478 kcal/mol, Difference in average score from 
                       the base case: -0.0476                                                      (00:04:11)
[INFO]       AutoMut:  Effect of mutation residue number 3 from chain L (valine) into lysine:      
                       Energy difference: -0.4776 kcal/mol, Difference in average score from the   
                       base case: -0.0475                                                          (00:04:11)
[INFO]       AutoMut:  Effect of mutation residue number 3 from chain L (valine) into aspartic     
                       acid: Energy difference: -0.5537 kcal/mol, Difference in average score from 
                       the base case: -0.0487                                                      (00:04:11)
[INFO]       AutoMut:  Effect of mutation residue number 3 from chain L (valine) into arginine:    
                       Energy difference: -1.0159 kcal/mol, Difference in average score from the   
                       base case: -0.0494                                                          (00:04:11)
[INFO]       AutoMut:  Effect of mutation residue number 124 from chain L (valine) into glutamic   
                       acid: Energy difference: 0.0306 kcal/mol, Difference in average score from  
                       the base case: -0.0331                                                      (00:04:11)
[INFO]       AutoMut:  Effect of mutation residue number 124 from chain L (valine) into lysine:    
                       Energy difference: -1.0479 kcal/mol, Difference in average score from the   
                       base case: -0.0309                                                          (00:04:11)
[INFO]       AutoMut:  Effect of mutation residue number 124 from chain L (valine) into aspartic   
                       acid: Energy difference: -0.6330 kcal/mol, Difference in average score from 
                       the base case: -0.0289                                                      (00:04:11)
[INFO]       AutoMut:  Effect of mutation residue number 124 from chain L (valine) into arginine:  
                       Energy difference: -1.2575 kcal/mol, Difference in average score from the   
                       base case: -0.0394                                                          (00:04:11)
[INFO]       AutoMut:  Effect of mutation residue number 28 from chain H (phenylalanine) into      
                       glutamic acid: Energy difference: -0.5757 kcal/mol, Difference in average   
                       score from the base case: -0.0298                                           (00:04:11)
[INFO]       AutoMut:  Effect of mutation residue number 28 from chain H (phenylalanine) into      
                       lysine: Energy difference: -0.6080 kcal/mol, Difference in average score    
                       from the base case: -0.0390                                                 (00:04:11)
[INFO]       AutoMut:  Effect of mutation residue number 28 from chain H (phenylalanine) into      
                       aspartic acid: Energy difference: -0.7309 kcal/mol, Difference in average   
                       score from the base case: -0.0384                                           (00:04:11)
[INFO]       AutoMut:  Effect of mutation residue number 28 from chain H (phenylalanine) into      
                       arginine: Energy difference: 0.2924 kcal/mol, Difference in average score   
                       from the base case: -0.0387                                                 (00:04:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:16)
Show buried residues
Minimal score value
-3.0264
Maximal score value
1.478
Average score
-0.5871
Total score value
-135.0409
Download the table (csv)

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
1 E H -1.5244
2 V H -0.2474
3 Q H -0.8032
4 L H 0.0000
5 V H 0.1742
6 E H 0.0000
7 S H -0.5588
8 G H -0.9706
9 G H -0.4337
11 G H 0.2379
12 L H 1.2074
13 V H -0.0852
14 Q H -1.4300
15 P H -1.7863
16 G H -1.5190
17 G H -1.2290
18 S H -1.2338
19 L H -1.0942
20 R H -2.1925
21 L H 0.0000
22 S H -0.6231
23 C H 0.0000
24 A H -0.4423
25 A H -0.2631
26 S H -0.3185
27 G H -0.4158
28 F H 0.7904
29 T H 0.1846
30 F H 0.0000
35 S H -1.4786
36 D H -1.0344
37 Y H -0.1013
38 Y H -0.0708
39 M H 0.0000
40 A H 0.0000
41 W H 0.0000
42 V H 0.0000
43 R H 0.0000
44 Q H -0.8872
45 A H -1.3136
46 P H -0.9800
47 G H -1.4825
48 K H -2.3020
49 G H -1.5104
50 L H 0.0000
51 E H -0.7468
52 W H 0.0000
53 V H 0.0000
54 A H 0.0000
55 S H 0.0000
56 I H 0.0000
57 N H -0.7290
58 Y H -0.8128
59 D H -2.2832
62 G H -1.1962
63 S H -0.9110
64 S H -0.6365
65 T H -0.1290
66 Y H -0.1449
67 Y H -0.9678
68 V H 0.0000
69 D H -2.7081
70 S H -1.9174
71 V H 0.0000
72 K H -2.8473
74 G H -2.1402
75 R H -2.1093
76 F H 0.0000
77 T H -1.0742
78 I H 0.0000
79 S H -0.6888
80 R H -1.7890
81 D H -2.7890
82 N H -3.0264
83 A H -1.9444
84 K H -2.7768
85 N H -2.1861
86 S H -1.5180
87 L H 0.0000
88 Y H -0.7235
89 L H 0.0000
90 Q H -1.5667
91 M H 0.0000
92 N H -1.7450
93 S H -1.4933
94 L H 0.0000
95 R H -2.8440
96 A H -2.0689
97 E H -2.4962
98 D H -1.6565
99 T H -0.8222
100 A H 0.0000
101 V H 0.0355
102 Y H 0.0000
103 Y H 0.0000
104 C H 0.0000
105 A H 0.0000
106 R H 0.0000
107 D H 0.0000
108 R H -0.6427
109 G H -0.6123
113 Y H 0.0000
114 Y H 0.0000
115 F H 0.0000
116 D H 0.0000
117 Y H 0.2208
118 W H 0.0000
119 G H -0.6414
120 Q H -1.0708
121 G H -0.6695
122 T H -0.3296
123 T H -0.0455
124 V H 0.0000
125 T H -0.0986
126 V H 0.0000
127 S H -0.8597
128 S H -0.6062
1 D L -1.3130
2 V L 0.0005
3 V L 1.0004
4 M L 0.0000
5 T L -0.3170
6 Q L 0.0000
7 T L -0.1205
8 P L 0.4793
9 L L 1.4780
10 S L 0.7054
11 L L 0.6407
12 S L -0.0729
13 V L 0.0000
14 T L -1.1389
15 P L -1.1715
16 G L -1.7200
17 Q L -1.9855
18 P L -1.4882
19 A L -0.8364
20 S L -0.4641
21 I L 0.0000
22 S L -0.7836
23 C L 0.0000
24 R L -2.0074
25 S L -0.8869
26 S L -0.5851
27 Q L -0.7719
28 S L -0.4783
29 L L 0.0000
30 V L 0.3389
31 H L -0.4383
32 S L -0.9100
34 N L -1.5675
35 G L -1.0814
36 N L -0.7515
37 T L -0.2862
38 Y L -0.0271
39 L L 0.0000
40 H L 0.0000
41 W L 0.0000
42 Y L 0.0000
43 L L 0.0000
44 Q L -0.7608
45 K L -1.3143
46 P L -1.0461
47 G L -1.3753
48 Q L -1.9654
49 S L -1.1398
50 P L 0.0000
51 Q L -0.3616
52 L L 0.0000
53 L L 0.0000
54 I L 0.0000
55 Y L -0.6812
56 K L -1.3437
57 V L 0.0000
65 S L -1.2521
66 N L -1.7357
67 R L -1.3138
68 F L -0.0135
69 S L -0.3523
70 G L -0.6433
71 V L -0.5354
72 P L -1.1213
74 D L -2.1888
75 R L -1.5990
76 F L 0.0000
77 S L -1.1148
78 G L 0.0000
79 S L -0.8331
80 G L -0.8657
83 S L -0.5010
84 G L -0.4762
85 T L -1.0680
86 D L -1.5365
87 F L 0.0000
88 T L -0.7190
89 L L 0.0000
90 K L -0.8655
91 I L 0.0000
92 S L -1.5473
93 R L -2.0472
94 V L 0.0000
95 E L -1.5277
96 A L -1.0782
97 E L -2.0198
98 D L 0.0000
99 V L -0.2822
100 G L 0.0000
101 V L 0.5863
102 Y L 0.0000
103 F L 0.0000
104 C L 0.0000
105 S L 0.0000
106 Q L 0.0000
107 S L 0.0000
108 T L 0.0000
109 H L 0.4279
113 V L 1.3774
114 P L 0.1275
115 P L 0.3652
116 F L 0.4739
117 T L 0.0000
118 F L 0.0000
119 G L -0.4448
120 G L -0.3733
121 G L 0.0000
122 T L 0.7687
123 K L 0.0000
124 V L 0.9209
125 E L -0.0017
126 I L 0.3987
127 K L -1.3363
Download PDB file
View in 3Dmol

Automated mutations analysis - charged mutations

In the automated mutations mode, the server selects aggregation prone resides and each selected residue is mutated to glutamic acid, lysine, aspartic acid and arginine. The table below shows 2 best scored mutants for each mutated residue. Protein variants are ordered according to the mutation effect they had on protein stability (energetic effect) together with the difference in the average per-residue aggregation score between the wild type and the mutant (in the table green values indicate a positive change, grey are neutral, and orange/red mean destabilizing or more aggregation prone mutants).
Summary for all the mutants can be found in this CSV file .

Mutant
Energetic effect
Score comparison
VR3L -1.0159 -0.0494 View CSV PDB
VR124L -1.2575 -0.0394 View CSV PDB
LE9L -0.6804 -0.0488 View CSV PDB
VD3L -0.5537 -0.0487 View CSV PDB
VK124L -1.0479 -0.0309 View CSV PDB
FD28H -0.7309 -0.0384 View CSV PDB
LR9L -0.4331 -0.0478 View CSV PDB
FK28H -0.608 -0.039 View CSV PDB
VE113L -0.4774 -0.0404 View CSV PDB
VR113L -0.3324 -0.0397 View CSV PDB
LR12H 0.1745 -0.0525 View CSV PDB
LK12H 0.3179 -0.0507 View CSV PDB