Project name: D26G_7N36 [mutate: DG26A]

Status: done

Started: 2025-05-05 23:12:02
Chain sequence(s) A: GTKITFYEDKNFQGRRYDCDCDCADFHTYLSRCNSIKVEGGTWAVYERPNFAGYMYILPQGEYPEYQRWMGLNDRLSSCRAVHLPSGGQYKIQIFEKGDFSGQMYETTEDCPSIMEQFHMREIHSCKVLEGVWIFYELPNYRGRQYLLDKKEYRKPIDWGAASPAVQSFRRIVE
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage Used: no changes made
Dynamic mode No
Automated mutations No
Mutated residues DG26A
Energy difference between WT (input) and mutated protein (by FoldX) 0.230728 kcal/mol
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 A chain(s) selected             (00:00:05)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:05)
[INFO]       PDB:      Running AlphaCutter                                                         (00:00:05)
[INFO]       PDB:      AlphaCutter did not cut any residues. The original structure will be used   
                       for analysis.                                                               (00:00:38)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:38)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:38)
[INFO]       FoldX:    Building mutant model                                                       (00:04:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2d9e51fa7a5a886/tmp/folded.pdb                (00:04:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:08)
Show buried residues
Minimal score value
-3.6839
Maximal score value
1.0713
Average score
-1.0977
Total score value
-190.9967
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 -1.3190
6 T A -1.7323
7 K A -2.6980
8 I A 0.0000
9 T A -2.1535
10 F A 0.0000
11 Y A 0.0000
12 E A 0.0000
13 D A -3.1023
14 K A -3.1420
15 N A -2.8994
16 F A -2.5728
17 Q A -2.9377
18 G A -2.6999
19 R A -3.0464
20 R A -3.2267
21 Y A -1.7207
22 D A -2.4276
23 C A 0.0000
24 D A -2.5482
25 C A -0.7896
26 G A -0.7407 mutated: DG26A
27 C A -0.7008
28 A A -1.0912
29 D A -1.4460
30 F A 0.0000
31 H A -1.0643
32 T A 0.0353
33 Y A 0.0289
34 L A 0.0000
35 S A -1.2928
36 R A -2.1586
37 C A 0.0000
38 N A -2.5428
39 S A 0.0000
40 I A 0.0000
41 K A -2.5588
42 V A 0.0000
43 E A -3.2636
44 G A -2.1435
45 G A -1.7345
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 -2.1258
53 P A -1.7318
54 N A -1.6186
55 F A -0.5919
56 A A -0.7132
57 G A -0.7624
58 Y A 0.0630
59 M A 0.0000
60 Y A 0.0000
61 I A 0.0000
62 L A 0.0000
63 P A -1.3645
64 Q A -2.6402
65 G A -2.2996
66 E A -3.1019
67 Y A -2.3855
68 P A -2.5521
69 E A -2.6057
70 Y A -1.7326
71 Q A -1.9854
72 R A -2.6159
73 W A 0.0000
74 M A -0.8024
75 G A -0.6254
76 L A 0.4244
77 N A -0.7539
78 D A -2.0835
79 R A -1.9330
80 L A 0.0000
81 S A 0.0000
82 S A 0.0000
83 C A 0.0000
84 R A -0.9364
85 A A 0.0000
86 V A 0.0000
87 H A -1.0433
88 L A -0.5100
89 P A -1.0314
90 S A -0.8976
91 G A -1.2738
92 G A -1.1975
93 Q A -1.8205
94 Y A -1.6083
95 K A -1.7456
96 I A 0.0000
97 Q A 0.0000
98 I A 0.0000
99 F A 0.0000
100 E A -1.9730
101 K A -2.7970
102 G A -2.7415
103 D A -3.2706
104 F A -1.8031
105 S A -1.5209
106 G A -1.4915
107 Q A -1.0113
108 M A -0.1922
109 Y A -0.1461
110 E A -1.1929
111 T A -1.3090
112 T A -1.8867
113 E A -2.5072
114 D A -1.8867
115 C A 0.0000
116 P A -1.4630
117 S A -1.4237
118 I A 0.0000
119 M A -1.6153
120 E A -2.6021
121 Q A -2.0966
122 F A -1.4116
123 H A -1.9984
124 M A 0.0000
125 R A -2.2750
126 E A -1.6664
127 I A 0.0000
128 H A -1.9365
129 S A 0.0000
130 C A 0.0000
131 K A -2.1116
132 V A 0.0000
133 L A -1.5360
134 E A -2.3059
135 G A -1.6319
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 -0.8020
142 L A -0.4417
143 P A -0.8800
144 N A -1.5939
145 Y A -1.1291
146 R A -1.4999
147 G A -0.8828
148 R A -0.6914
149 Q A -0.5388
150 Y A 0.0000
151 L A 0.0000
152 L A 0.0000
153 D A -2.4106
154 K A -3.4062
155 K A -3.6465
156 E A -3.4482
157 Y A 0.0000
158 R A -3.6839
159 K A -2.6309
160 P A 0.0000
161 I A 0.8735
162 D A -0.8087
163 W A 0.0000
164 G A 0.1062
165 A A 0.0000
166 A A 0.2703
167 S A -0.0832
168 P A -0.7433
169 A A -0.6709
170 V A 0.0000
171 Q A -0.9594
172 S A 0.0000
173 F A 0.0000
174 R A -0.9659
175 R A -0.9899
176 I A 0.0000
177 V A 1.0713
178 E A -0.3153
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 -1.0382 1.3551 View CSV PDB
4.5 -1.1026 1.3447 View CSV PDB
5.0 -1.1835 1.3402 View CSV PDB
5.5 -1.2665 1.3619 View CSV PDB
6.0 -1.3351 1.4197 View CSV PDB
6.5 -1.3772 1.5018 View CSV PDB
7.0 -1.3915 1.5929 View CSV PDB
7.5 -1.3863 1.6864 View CSV PDB
8.0 -1.3702 1.7803 View CSV PDB
8.5 -1.3462 1.8741 View CSV PDB
9.0 -1.314 1.9668 View CSV PDB