Project name: 61d9187d894cdde [mutate: AK134A]

Status: done

Started: 2026-05-10 15:02:45
Chain sequence(s) A: GQVRQRYLYTDDAQQTEAHLEIREDGTVGGAADQSPESLLQLKALKPGVIQILGVKTSRFLCQRPDGALYGSLHFDPEACSFRELLLEDGYNVYQSEAHGLPLHLPGNKSPHRDPAPRGPARFLPLPG
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Mutated residues AK134A
Energy difference between WT (input) and mutated protein (by FoldX) 1.07844 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:00:53)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9683f3a6688e15e/tmp/folded.pdb                (00:00:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:41)
Show buried residues
Minimal score value
-3.9765
Maximal score value
1.2429
Average score
-1.176
Total score value
-150.5239
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
14 G A -1.2039
15 Q A -1.3363
16 V A -0.9769
17 R A -2.5737
18 Q A -2.0361
19 R A -1.5022
20 Y A -0.5184
21 L A 0.0000
22 Y A -0.8426
23 T A 0.0000
24 D A -2.4639
25 D A -3.2933
26 A A 0.0000
27 Q A -3.1827
28 Q A -2.7909
29 T A -2.3680
30 E A -3.3546
31 A A -2.4359
32 H A -1.5151
33 L A 0.0000
34 E A -1.5518
35 I A 0.0000
36 R A -3.7265
37 E A -3.9765
38 D A -3.3430
39 G A 0.0000
40 T A -1.6740
41 V A 0.0000
42 G A -0.9220
43 G A -1.4760
44 A A -1.3999
45 A A -1.5277
46 D A -2.6318
47 Q A -1.9607
48 S A -1.3259
49 P A -0.9339
50 E A -1.5248
51 S A 0.0000
52 L A -0.6508
53 L A 0.0000
54 Q A -0.8860
55 L A -1.0626
56 K A -1.0178
57 A A -0.8506
58 L A -0.5531
59 K A -1.8342
60 P A -1.3474
61 G A -1.5055
62 V A -1.6567
63 I A -0.7539
64 Q A 0.0000
65 I A 0.0000
66 L A 0.3121
67 G A 0.0000
68 V A -0.1371
69 K A -1.6564
70 T A -1.6309
71 S A -0.4674
72 R A -0.4192
73 F A 0.7009
74 L A 0.0000
75 C A 0.0000
76 Q A 0.0000
77 R A -2.4528
78 P A -2.2634
79 D A -2.4371
80 G A -1.6603
81 A A -1.2106
82 L A 0.0000
83 Y A -0.6178
84 G A 0.0000
85 S A 0.2490
86 L A 1.2429
87 H A 0.2701
88 F A 0.7278
89 D A -0.9082
90 P A -1.2533
91 E A -2.6919
92 A A -1.8632
93 C A 0.0000
94 S A 0.0000
95 F A 0.0000
96 R A -2.6606
97 E A -0.9493
98 L A 0.7777
99 L A 1.2378
100 L A -0.2180
101 E A -2.0789
102 D A -2.4136
103 G A -1.3094
104 Y A -0.3471
105 N A 0.0000
106 V A 0.0000
107 Y A 0.0000
108 Q A -1.7628
109 S A 0.0000
110 E A -3.2459
111 A A -2.2951
112 H A -1.9804
113 G A -1.7260
114 L A -1.4598
115 P A -1.2170
116 L A 0.0000
117 H A -0.8202
118 L A 0.0000
119 P A -0.9686
120 G A -1.5316
121 N A -1.8081
122 K A -3.2147
123 S A -2.2192
124 P A -2.5165
125 H A -2.8147
126 R A -3.6343
127 D A -3.6585
128 P A -2.2348
129 A A -1.1687
130 P A -1.3225
131 R A -2.0212
132 G A -1.4867
133 P A -1.2113
134 K A -1.6095 mutated: AK134A
135 R A -1.4852
136 F A 0.0000
137 L A 0.0276
138 P A -0.0695
139 L A -0.0259
140 P A -0.9858
141 G A -1.4412
Download PDB file
View in 3Dmol

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.7136 2.6696 View CSV PDB
4.5 -0.8074 2.5545 View CSV PDB
5.0 -0.9216 2.4175 View CSV PDB
5.5 -1.039 2.291 View CSV PDB
6.0 -1.1415 2.208 View CSV PDB
6.5 -1.2162 2.1705 View CSV PDB
7.0 -1.2629 2.1372 View CSV PDB
7.5 -1.2923 2.0734 View CSV PDB
8.0 -1.3118 1.9838 View CSV PDB
8.5 -1.3206 1.8903 View CSV PDB
9.0 -1.314 1.8142 View CSV PDB