Project name: 8aea4ef2c8a3c6e

Status: done

Started: 2024-04-23 12:35:28
Chain sequence(s) A: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA
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.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8aea4ef2c8a3c6e/tmp/folded.pdb                (00:02:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:31)
Show buried residues
Minimal score value
-3.9349
Maximal score value
3.1118
Average score
-0.8835
Total score value
-123.6896
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 0.8589
2 D A 0.1268
3 V A 1.8586
4 F A 2.0308
5 M A 0.9191
6 K A -0.7746
7 G A -0.5701
8 L A -0.3400
9 S A -1.8750
10 K A -2.7887
11 A A -1.7114
12 K A -2.0194
13 E A -2.1950
14 G A -0.6921
15 V A 0.8987
16 V A 0.8283
17 A A -0.5670
18 A A -0.8582
19 A A -1.1137
20 E A -2.9494
21 K A -3.1911
22 T A -2.1034
23 K A -3.2782
24 Q A -3.1483
25 G A -1.8129
26 V A -0.2529
27 A A -1.3673
28 E A -2.5344
29 A A -1.4055
30 A A -1.4977
31 G A -2.5400
32 K A -3.1959
33 T A -2.2311
34 K A -2.8310
35 E A -1.9943
36 G A -0.5797
37 V A 1.4959
38 L A 1.9469
39 Y A 1.9471
40 V A 0.6447
41 G A -0.4830
42 S A -1.0905
43 K A -2.1511
44 T A -1.8823
45 K A -2.6644
46 E A -2.5753
47 G A -1.5582
48 V A -0.1876
49 V A 0.6556
50 H A -0.1420
51 G A 0.7041
52 V A 2.3723
53 A A 0.8975
54 T A 0.4058
55 V A 0.8489
56 A A -0.7618
57 E A -2.8445
58 K A -3.2556
59 T A -2.3470
60 K A -3.5922
61 E A -3.9349
62 Q A -2.7268
63 V A -0.2626
64 T A -1.4311
65 N A -1.4139
66 V A 0.7830
67 G A 0.5883
68 G A 0.7525
69 A A 1.6567
70 V A 3.1118
71 V A 3.0506
72 T A 1.9769
73 G A 2.1610
74 V A 2.9696
75 T A 1.4702
76 A A 0.9251
77 V A 1.3363
78 A A 0.3327
79 Q A -1.1657
80 K A -1.5472
81 T A -0.6799
82 V A 0.0318
83 E A -1.7263
84 G A -0.9857
85 A A 0.0925
86 G A -0.1845
87 S A 0.3192
88 I A 1.4854
89 A A 0.9223
90 A A 1.2356
91 A A 1.2745
92 T A 1.0202
93 G A 0.9125
94 F A 1.8629
95 V A 1.1823
96 K A -1.7131
97 K A -2.7409
98 D A -3.0747
99 Q A -2.2090
100 L A -0.6707
101 G A -1.6529
102 K A -2.9237
103 N A -3.5657
104 E A -3.8963
105 E A -3.7178
106 G A -2.2185
107 A A -1.7389
108 P A -1.9031
109 Q A -2.6203
110 E A -2.6289
111 G A -1.0035
112 I A 1.0854
113 L A 0.2910
114 E A -1.6807
115 D A -1.4395
116 M A 0.1851
117 P A -0.1150
118 V A 0.0397
119 D A -2.1361
120 P A -2.3244
121 D A -2.9545
122 N A -2.5721
123 E A -2.6475
124 A A -1.2287
125 Y A -0.3114
126 E A -1.9881
127 M A -0.8162
128 P A -1.2850
129 S A -1.6614
130 E A -2.7938
131 E A -2.7542
132 G A -2.0398
133 Y A -0.6750
134 Q A -1.8112
135 D A -2.2074
136 Y A -1.0889
137 E A -2.3465
138 P A -1.8129
139 E A -2.0778
140 A A -1.1262
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 -0.2268 4.061 View CSV PDB
4.5 -0.3629 3.919 View CSV PDB
5.0 -0.5456 3.8798 View CSV PDB
5.5 -0.7374 3.8947 View CSV PDB
6.0 -0.8908 3.9343 View CSV PDB
6.5 -0.9695 4.0199 View CSV PDB
7.0 -0.9634 4.162 View CSV PDB
7.5 -0.8903 4.3466 View CSV PDB
8.0 -0.7777 4.552 View CSV PDB
8.5 -0.6432 4.7649 View CSV PDB
9.0 -0.4944 4.9797 View CSV PDB