Project name: cd2a36d1ab7058b [mutate: LP68A]

Status: done

Started: 2025-04-02 07:58:10
Chain sequence(s) A: MATKAVCVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHGFHVHEFGDNTAGCTSAGPHFNPLSRKHGGPKDEERHVGDLGNVTADKDGVADVSIEDSVISLSGDHCIIGRTLVVHEKADDLGKGGNEESTKTGNAGSRLACGVIGIAQ
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 LP68A
Energy difference between WT (input) and mutated protein (by FoldX) 3.0347 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                                                       (00:02:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/42ad3f4c4157457/tmp/folded.pdb                (00:02:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:27)
Show buried residues
Minimal score value
-3.9907
Maximal score value
1.8218
Average score
-0.9262
Total score value
-142.6312
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 0.2559
2 A A -1.1731
3 T A -0.8831
4 K A -0.7084
5 A A 0.0000
6 V A 1.2030
7 C A 0.0000
8 V A 1.2260
9 L A 0.0000
10 K A -2.1182
11 G A -2.2556
12 D A -2.5642
13 G A -1.7596
14 P A -1.6269
15 V A 0.0000
16 Q A -1.9646
17 G A 0.0000
18 I A 1.0642
19 I A 0.0000
20 N A -0.0426
21 F A 0.0000
22 E A -2.0859
23 Q A 0.0000
24 K A -2.9662
25 E A -3.0418
26 S A -2.0616
27 N A -2.2452
28 G A -1.9829
29 P A -1.7939
30 V A 0.0000
31 K A -2.2225
32 V A 0.0000
33 W A -0.5825
34 G A -0.1571
35 S A -0.9213
36 I A 0.0000
37 K A -2.4105
38 G A -1.7408
39 L A 0.0000
40 T A -2.1960
41 E A -3.1794
42 G A -1.4534
43 L A -0.2365
44 H A 0.0000
45 G A 0.0000
46 F A 0.0000
47 H A 0.0000
48 V A 0.0000
49 H A 0.0000
50 E A -0.0729
51 F A 0.7925
52 G A -0.0029
53 D A -0.6910
54 N A -0.7655
55 T A -0.6725
56 A A -0.4353
57 G A -1.2036
58 C A -0.7494
59 T A -0.3809
60 S A -0.4030
61 A A 0.0000
62 G A -0.1383
63 P A -0.4484
64 H A 0.0000
65 F A 0.0000
66 N A -1.2486
67 P A -1.0940
68 P A -1.4624 mutated: LP68A
69 S A -1.6866
70 R A -3.4635
71 K A -3.6850
72 H A 0.0000
73 G A 0.0000
74 G A 0.0000
75 P A -1.6788
76 K A -2.5878
77 D A -2.8033
78 E A -3.6287
79 E A -3.9907
80 R A 0.0000
81 H A 0.0000
82 V A 0.0000
83 G A 0.0000
84 D A 0.0000
85 L A 0.0000
86 G A 0.0000
87 N A -0.2080
88 V A 0.0000
89 T A -0.7877
90 A A 0.0000
91 D A -3.7666
92 K A -3.8814
93 D A -3.6458
94 G A 0.0000
95 V A -2.7375
96 A A 0.0000
97 D A -2.1691
98 V A 0.0000
99 S A -1.0044
100 I A -1.1110
101 E A -2.1644
102 D A 0.0000
103 S A -0.9383
104 V A -0.4094
105 I A 0.0000
106 S A -0.9936
107 L A 0.0000
108 S A -1.0465
109 G A -1.5506
110 D A -2.1741
111 H A -1.1727
112 C A -0.6734
113 I A 0.0000
114 I A 0.7464
115 G A 0.3514
116 R A 0.1494
117 T A 0.0000
118 L A 0.0000
119 V A 0.0000
120 V A 0.0000
121 H A 0.0000
122 E A -1.5925
123 K A -2.0762
124 A A -0.8649
125 D A 0.0000
126 D A -1.4411
127 L A -1.2633
128 G A -2.6567
129 K A -2.3869
130 G A -2.3854
131 G A -2.2254
132 N A -2.9459
133 E A -3.2804
134 E A -2.9724
135 S A 0.0000
136 T A -3.3448
137 K A -3.2725
138 T A -1.8613
139 G A 0.0000
140 N A -2.2408
141 A A 0.0000
142 G A -1.4899
143 S A -1.1618
144 R A -1.1482
145 L A -1.2854
146 A A 0.0000
147 C A 0.0000
148 G A 0.0000
149 V A 1.1816
150 I A 0.0000
151 G A 1.2225
152 I A 1.8218
153 A A 0.1837
154 Q A -0.8324
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 -0.6814 3.2819 View CSV PDB
4.5 -0.7621 3.1962 View CSV PDB
5.0 -0.8576 3.0988 View CSV PDB
5.5 -0.952 2.9971 View CSV PDB
6.0 -1.0261 2.8978 View CSV PDB
6.5 -1.0624 2.8739 View CSV PDB
7.0 -1.0575 2.9031 View CSV PDB
7.5 -1.0239 2.9399 View CSV PDB
8.0 -0.9739 2.9802 View CSV PDB
8.5 -0.9115 3.0217 View CSV PDB
9.0 -0.8375 3.0634 View CSV PDB