Project name: BAX

Status: done

Started: 2026-07-09 13:17:15
Chain sequence(s) A: MDGSGEQPRGGGPTSSEQIMKTGALLLQGFIQDRAGRMGGEAPELALDPVPQDASTKKLSECLKRIGDELDSNMELQRMIAAVDTDSPREVFFRVAADMFSDGNFNWGRVVALFYFASKLVLKALCTKVPELIRTIMGWTLDFLRERLLGWIQDQGGWDGLLSYFGTPTWQTVTIFVAGVLTASLTIWKKMG
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
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 partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5f7709cc3a068f/tmp/folded.pdb                 (00:04:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:04)
Show buried residues
Minimal score value
-3.9923
Maximal score value
2.0007
Average score
-1.0547
Total score value
-202.4954
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 M A 0.0451
2 D A -1.8268
3 G A -1.9014
4 S A -1.4651
5 G A -2.1879
6 E A -3.3645
7 Q A -3.2249
8 P A -2.5628
9 R A -3.3029
10 G A -2.3969
11 G A -1.8831
12 G A -1.6277
13 P A -1.4596
14 T A -1.7618
15 S A -2.0093
16 S A -2.1391
17 E A -3.1105
18 Q A -2.6680
19 I A 0.0000
20 M A -1.8100
21 K A -2.2652
22 T A -1.1983
23 G A 0.0000
24 A A -0.5819
25 L A -0.5635
26 L A 0.0000
27 L A 0.0000
28 Q A 0.0000
29 G A 0.0000
30 F A 0.0000
31 I A 0.0000
32 Q A -1.3807
33 D A -2.5456
34 R A -2.6741
35 A A -1.4025
36 G A -1.9845
37 R A -2.1815
38 M A -0.7269
39 G A -1.1894
40 G A -1.3694
41 E A -2.2188
42 A A -1.2622
43 P A -1.1684
44 E A -1.7818
45 L A -0.5294
46 A A -0.1257
47 L A 1.1921
48 D A 0.1771
49 P A 0.1252
50 V A 0.6013
51 P A -1.0369
52 Q A -2.0546
53 D A -2.7605
54 A A -2.0951
55 S A -2.0743
56 T A -2.3793
57 K A -3.7273
58 K A -3.3886
59 L A -2.1265
60 S A -2.5840
61 E A -3.5279
62 C A 0.0000
63 L A -1.6865
64 K A -3.4704
65 R A -3.5048
66 I A 0.0000
67 G A 0.0000
68 D A -3.8527
69 E A -3.7050
70 L A 0.0000
71 D A -2.3480
72 S A -1.8985
73 N A -1.8785
74 M A -0.9413
75 E A -2.2928
76 L A 0.0000
77 Q A -1.6592
78 R A -2.1941
79 M A -0.8151
80 I A -0.5048
81 A A -0.8416
82 A A -0.6546
83 V A -0.8127
84 D A -1.9349
85 T A -2.0862
86 D A -2.5093
87 S A -1.8729
88 P A -1.6476
89 R A -1.8196
90 E A -2.1083
91 V A -1.4467
92 F A 0.0000
93 F A -0.5449
94 R A -1.9418
95 V A 0.0000
96 A A 0.0000
97 A A -0.7217
98 D A -1.2284
99 M A 0.0000
100 F A -0.8764
101 S A -1.5880
102 D A -2.3507
103 G A -1.8916
104 N A -1.7568
105 F A -0.6639
106 N A -0.6312
107 W A 0.3312
108 G A 0.0000
109 R A 0.0123
110 V A 0.2550
111 V A 0.3685
112 A A 0.0000
113 L A 0.0000
114 F A 0.0000
115 Y A 0.0000
116 F A 0.2540
117 A A 0.0000
118 S A 0.0000
119 K A -0.8079
120 L A -0.3754
121 V A 0.0000
122 L A -0.5482
123 K A -1.3578
124 A A 0.0000
125 L A -0.1612
126 C A 0.0173
127 T A -0.5494
128 K A -1.4910
129 V A -0.9501
130 P A -1.4778
131 E A -2.4178
132 L A -1.1265
133 I A 0.0000
134 R A -2.3582
135 T A -1.2554
136 I A 0.0000
137 M A -0.6509
138 G A -0.9223
139 W A -0.8946
140 T A 0.0000
141 L A -1.5622
142 D A -2.9442
143 F A -2.1195
144 L A 0.0000
145 R A -3.6177
146 E A -3.9923
147 R A -3.3072
148 L A 0.0000
149 L A -1.6861
150 G A -1.5959
151 W A -0.8758
152 I A -1.0839
153 Q A -1.5872
154 D A -2.3558
155 Q A -2.0584
156 G A -1.7908
157 G A -1.5057
158 W A -1.0212
159 D A -1.6925
160 G A -0.9569
161 L A 0.0729
162 L A -0.1387
163 S A -0.1791
164 Y A 0.5222
165 F A 0.0000
166 G A -0.2730
167 T A -0.3211
168 P A -0.4997
169 T A -0.4973
170 W A -0.3631
171 Q A -0.6338
172 T A 0.3098
173 V A 0.7319
174 T A 0.5312
175 I A 2.0007
176 F A 1.4916
177 V A 0.0000
178 A A 0.6367
179 G A 0.6501
180 V A 0.6520
181 L A 0.0000
182 T A 0.5120
183 A A 0.5470
184 S A 0.0000
185 L A 0.6010
186 T A 0.6750
187 I A 1.4272
188 W A 0.0057
189 K A -1.3394
190 K A -1.5347
191 M A 0.1636
192 G A -0.2388
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.5871 3.5992 View CSV PDB
4.5 -0.6879 3.5992 View CSV PDB
5.0 -0.809 3.5992 View CSV PDB
5.5 -0.9303 3.5992 View CSV PDB
6.0 -1.0322 3.5992 View CSV PDB
6.5 -1.1021 3.5992 View CSV PDB
7.0 -1.14 3.5992 View CSV PDB
7.5 -1.1551 3.5992 View CSV PDB
8.0 -1.1558 3.5992 View CSV PDB
8.5 -1.1437 3.5992 View CSV PDB
9.0 -1.1161 3.7476 View CSV PDB