Project name: G57W [mutate: GW57A]

Status: done

Started: 2025-05-06 16:20:07
Chain sequence(s) A: GTKITFYEDKNFQGRRYDCDCDCADFHTYLSRCNSIKVEGGTWAVYERPNFAGYMYILPQGEYPEYQRWMGLNDRLSSCRAVHLPSGGQYKIQIFEKGDFSGQMYETTEDCPSIMEQFHMREIHSCKVLEGVWIFYELPNYRGRQYLLDKKEYRKPIDWGAASPAVQSFRRIVE
input PDB
Selected Chain(s) A
Distance of aggregation 5 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage Used: no changes made
Dynamic mode No
Automated mutations No
Mutated residues GW57A
Energy difference between WT (input) and mutated protein (by FoldX) 13.6022 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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB:      Running AlphaCutter                                                         (00:00:01)
[INFO]       PDB:      AlphaCutter did not cut any residues. The original structure will be used   
                       for analysis.                                                               (00:00:06)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:06)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:06)
[INFO]       FoldX:    Building mutant model                                                       (00:03:05)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6051cdfceffd8ff/tmp/folded.pdb                (00:03:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:39)
Show buried residues
Minimal score value
-2.3116
Maximal score value
1.8974
Average score
-0.4322
Total score value
-75.2071
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
5 G A -0.4693
6 T A -0.2512
7 K A -0.8637
8 I A 0.0000
9 T A -0.2211
10 F A 0.0000
11 Y A 0.0000
12 E A 0.0000
13 D A -1.0155
14 K A -2.0593
15 N A -1.5330
16 F A -0.1372
17 Q A -1.2314
18 G A -0.7539
19 R A -2.2181
20 R A -2.1494
21 Y A -0.4742
22 D A -1.7014
23 C A 0.0000
24 D A -1.7442
25 C A 0.0668
26 D A -1.6891
27 C A -0.2374
28 A A -0.2638
29 D A -0.8571
30 F A 0.0000
31 H A -0.7223
32 T A 0.0374
33 Y A 1.2956
34 L A 0.0000
35 S A -0.3415
36 R A -0.9493
37 C A 0.0000
38 N A -0.4055
39 S A 0.0000
40 I A 0.0000
41 K A -0.9383
42 V A 0.0000
43 E A -1.8287
44 G A -0.4374
45 G A -0.2892
46 T A 0.0000
47 W A 0.0000
48 A A 0.0000
49 V A 0.0000
50 Y A 0.0000
51 E A 0.0000
52 R A -1.5089
53 P A -0.6835
54 N A -1.1638
55 F A 0.4248
56 A A 0.1190
57 W A 0.7689 mutated: GW57A
58 Y A 0.7028
59 M A 0.0000
60 Y A 0.0000
61 I A 0.0000
62 L A 0.0000
63 P A -0.2948
64 Q A -1.2405
65 G A -0.7163
66 E A -1.9149
67 Y A -0.2017
68 P A -0.2929
69 E A -0.5278
70 Y A -0.0009
71 Q A -1.4348
72 R A -2.0627
73 W A 0.0000
74 M A 0.1988
75 G A 0.0238
76 L A 0.5311
77 N A -1.2604
78 D A -1.0501
79 R A -0.8590
80 L A 0.0000
81 S A 0.0000
82 S A 0.0000
83 C A 0.0000
84 R A -0.6061
85 A A -0.0562
86 V A 0.0000
87 H A -0.8937
88 L A 0.2954
89 P A -0.1575
90 S A -0.3387
91 G A -0.5919
92 G A -0.7738
93 Q A -1.2577
94 Y A -0.3496
95 K A -0.6492
96 I A 0.0000
97 Q A 0.0000
98 I A 0.0000
99 F A 0.0000
100 E A -0.7088
101 K A -1.6040
102 G A -0.7362
103 D A -1.9284
104 F A 0.1783
105 S A -0.0807
106 G A -0.7075
107 Q A -0.8488
108 M A 0.5068
109 Y A 0.2929
110 E A -1.1453
111 T A -0.2419
112 T A -0.4360
113 E A -1.9501
114 D A -1.0396
115 C A 0.0000
116 P A -0.3431
117 S A -0.0659
118 I A 0.0000
119 M A 0.2008
120 E A -1.9141
121 Q A -1.4925
122 F A -0.1769
123 H A -0.8482
124 M A 0.0000
125 R A -1.8996
126 E A -0.6406
127 I A 0.0000
128 H A -0.2754
129 S A 0.0000
130 C A 0.0000
131 K A -0.4770
132 V A 0.0000
133 L A 0.3441
134 E A -1.3098
135 G A -0.2853
136 V A 0.0000
137 W A 0.0000
138 I A 0.0000
139 F A 0.0000
140 Y A 0.0000
141 E A -0.2154
142 L A 0.4367
143 P A -0.1590
144 N A -1.2485
145 Y A -0.1590
146 R A -1.0982
147 G A -0.4487
148 R A -0.6953
149 Q A -0.2397
150 Y A 0.0000
151 L A 0.0000
152 L A 0.0000
153 D A -1.2044
154 K A -2.1769
155 K A -2.2300
156 E A -1.5213
157 Y A 0.0000
158 R A -2.3116
159 K A -1.7465
160 P A 0.0000
161 I A 1.8974
162 D A 0.0044
163 W A 0.0000
164 G A -0.2557
165 A A 0.0000
166 A A 0.0360
167 S A -0.1201
168 P A -0.0608
169 A A 0.0098
170 V A 0.0000
171 Q A -0.0565
172 S A 0.0000
173 F A 0.0000
174 R A -0.4118
175 R A -0.3872
176 I A 0.0000
177 V A 1.6003
178 E A -0.6068
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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 -0.3977 2.8973 View CSV PDB
4.5 -0.4273 2.8852 View CSV PDB
5.0 -0.4638 2.8705 View CSV PDB
5.5 -0.5013 2.8549 View CSV PDB
6.0 -0.5333 2.8388 View CSV PDB
6.5 -0.555 2.8227 View CSV PDB
7.0 -0.5657 2.8066 View CSV PDB
7.5 -0.5685 2.7906 View CSV PDB
8.0 -0.5666 2.7751 View CSV PDB
8.5 -0.5609 2.7608 View CSV PDB
9.0 -0.5507 2.7494 View CSV PDB