Project name: 4UOS [mutate: EC3A, KC100A, KC50A, KC143A]

Status: done

Started: 2025-11-06 15:40:30
Chain sequence(s) A: GDNEEVKKMLEKMIEEIKKMLEKAIKKVKEMLEKMIKEIKKMLENGEDSEKILKKAKEMAEKILKMVIELAEKILKKAKEMAEKILKKVKELGVDNEEVKKMLEKMIEEIKKMLEKAIKKVKEMLEKMIKEIKKMLENGEDSEKILKKAKEMAEKILKMVIELAEKILKKAKEMAEKILKKVKELGVG
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 KC50A,EC3A,KC100A,KC143A
Energy difference between WT (input) and mutated protein (by FoldX) 4.06322 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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       FoldX:    Building mutant model                                                       (00:33:38)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:36:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d412f49c079898a/tmp/folded.pdb                (00:36:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:41:41)
Show buried residues
Minimal score value
-4.5696
Maximal score value
1.0548
Average score
-2.2176
Total score value
-416.905
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
0 G A -1.2982
1 D A -2.4297
2 N A -2.2224
3 C A -1.6146 mutated: EC3A
4 E A -2.5102
5 V A 0.0000
6 K A -3.0510
7 K A -3.3826
8 M A -2.6644
9 L A 0.0000
10 E A -3.7982
11 K A -3.7612
12 M A 0.0000
13 I A 0.0000
14 E A -3.8201
15 E A -3.4593
16 I A 0.0000
17 K A -3.3566
18 K A -3.6565
19 M A -2.7332
20 L A 0.0000
21 E A -3.2928
22 K A -3.5702
23 A A -2.5560
24 I A -2.2841
25 K A -3.4591
26 K A -3.2016
27 V A 0.0000
28 K A -3.7463
29 E A -3.8927
30 M A -2.9326
31 L A 0.0000
32 E A -4.4777
33 K A -4.0231
34 M A 0.0000
35 I A 0.0000
36 K A -4.3149
37 E A -4.5696
38 I A 0.0000
39 K A -4.0120
40 K A -4.2528
41 M A 0.0000
42 L A -3.5219
43 E A -3.6251
44 N A -3.2882
45 G A -2.6848
46 E A -2.9374
47 D A -2.8849
48 S A -2.8693
49 E A -3.1916
50 C A -2.3956 mutated: KC50A
51 I A 0.0000
52 L A 0.0000
53 K A -3.8824
54 K A -4.0461
55 A A 0.0000
56 K A -4.4235
57 E A -4.4375
58 M A -3.3486
59 A A 0.0000
60 E A -4.2269
61 K A -3.3396
62 I A 0.0000
63 L A -2.5130
64 K A -2.8563
65 M A -1.8359
66 V A 0.0000
67 I A -1.6132
68 E A -2.4653
69 L A -1.8880
70 A A 0.0000
71 E A -3.0719
72 K A -2.7171
73 I A 0.0000
74 L A -2.6775
75 K A -3.6914
76 K A -3.5461
77 A A 0.0000
78 K A -3.9985
79 E A -4.0533
80 M A -3.1829
81 A A 0.0000
82 E A -4.2589
83 K A -3.6800
84 I A 0.0000
85 L A -3.0855
86 K A -3.7699
87 K A -3.1514
88 V A 0.0000
89 K A -3.2451
90 E A -2.7700
91 L A -1.6110
92 G A -0.8271
93 V A -0.1391
94 D A -2.2544
95 N A -2.4357
96 E A -3.3482
97 E A -3.4533
98 V A 0.0000
99 K A -3.3692
100 C A -2.1710 mutated: KC100A
101 M A 0.0000
102 L A 0.0000
103 E A -3.5147
104 K A -2.9484
105 M A 0.0000
106 I A -2.4985
107 E A -3.4583
108 E A 0.0000
109 I A 0.0000
110 K A -2.8972
111 K A -2.6405
112 M A 0.0000
113 L A 0.0000
114 E A -2.4107
115 K A -2.3813
116 A A -1.8423
117 I A -2.0415
118 K A -3.1069
119 K A -2.7789
120 V A 0.0000
121 K A -4.1327
122 E A -3.9673
123 M A -2.9593
124 L A 0.0000
125 E A -4.1589
126 K A -3.5934
127 M A 0.0000
128 I A 0.0000
129 K A -3.2769
130 E A -3.1284
131 I A 0.0000
132 K A -3.4109
133 K A -3.8361
134 M A -3.1395
135 L A -3.3443
136 E A -3.6325
137 N A -3.4266
138 G A -2.8153
139 E A -3.3124
140 D A -3.0714
141 S A -2.9077
142 E A -3.1281
143 C A -2.3818 mutated: KC143A
144 I A 0.0000
145 L A 0.0000
146 K A -3.2727
147 K A -2.9275
148 A A 0.0000
149 K A -3.7873
150 E A -3.6995
151 M A -3.0132
152 A A 0.0000
153 E A -4.1845
154 K A -3.4747
155 I A 0.0000
156 L A 0.0000
157 K A -2.7722
158 M A -1.7566
159 V A -1.3184
160 I A -1.5667
161 E A -2.3945
162 L A 0.0000
163 A A 0.0000
164 E A -2.8555
165 K A -2.8316
166 I A 0.0000
167 L A -2.6675
168 K A -3.5371
169 K A -2.9241
170 A A 0.0000
171 K A -3.9284
172 E A -4.0671
173 M A 0.0000
174 A A -3.1026
175 E A -4.0664
176 K A -3.6650
177 I A 0.0000
178 L A -2.7661
179 K A -3.8677
180 K A -3.3270
181 V A 0.0000
182 K A -2.8391
183 E A -2.6275
184 L A -0.9222
185 G A -0.4216
186 V A 1.0548
187 G A -0.1055
Download PDB file
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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 -2.7726 1.1852 View CSV PDB
4.5 -2.9357 1.1427 View CSV PDB
5.0 -3.146 1.0779 View CSV PDB
5.5 -3.3442 1.0045 View CSV PDB
6.0 -3.4557 0.9409 View CSV PDB
6.5 -3.4272 0.9049 View CSV PDB
7.0 -3.2606 0.9055 View CSV PDB
7.5 -3.0009 0.9362 View CSV PDB
8.0 -2.6951 0.983 View CSV PDB
8.5 -2.3694 1.0361 View CSV PDB
9.0 -2.0358 1.091 View CSV PDB