Project name: d5c91efd05bc991

Status: done

Started: 2025-02-22 13:41:07
Chain sequence(s) A: MAMSFSGAVLTGMASSFHSGAKQSSFGAVRVGQKTQFVVVSQRKKSLIYAAKGDGNILDDLNEATKKASDFVTDKTKEALADGEKAKDYVVEKNSETADTLGKEAEKAAAYVEEKGKEAANKAAEFAEGKAGEAKDATK
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]                                                (00:00:00)
[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-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                                          (00:02:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d5c91efd05bc991/tmp/folded.pdb                (00:02:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:09)
Show buried residues
Minimal score value
-4.5841
Maximal score value
3.2474
Average score
-1.3742
Total score value
-191.0103
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 1.3241
2 A A 1.2358
3 M A 1.6531
4 S A 1.2778
5 F A 1.8658
6 S A 0.7336
7 G A 0.4867
8 A A 1.2500
9 V A 2.3541
10 L A 2.2388
11 T A 1.1623
12 G A 0.5596
13 M A 0.7681
14 A A 0.3549
15 S A 0.3218
16 S A 0.4702
17 F A 1.1971
18 H A -0.3440
19 S A -0.6393
20 G A -1.0982
21 A A -1.5702
22 K A -2.4532
23 Q A -1.9788
24 S A -0.8877
25 S A -0.0821
26 F A 1.8348
27 G A 0.8804
28 A A 1.1653
29 V A 1.6964
30 R A -0.4181
31 V A 0.6750
32 G A -0.9837
33 Q A -2.2816
34 K A -2.2649
35 T A -1.5586
36 Q A -1.0787
37 F A 1.7937
38 V A 2.1322
39 V A 2.9113
40 V A 1.9592
41 S A -0.1111
42 Q A -2.1314
43 R A -3.3135
44 K A -3.6197
45 K A -2.8648
46 S A -0.8668
47 L A 1.6337
48 I A 3.2306
49 Y A 3.2474
50 A A 1.6019
51 A A -0.0623
52 K A -2.2784
53 G A -2.5378
54 D A -2.8800
55 G A -2.5642
56 N A -2.3789
57 I A -1.7346
58 L A -0.4593
59 D A -2.8157
60 D A -3.2031
61 L A -1.8202
62 N A -2.7636
63 E A -3.8920
64 A A -2.8224
65 T A -2.5877
66 K A -3.4961
67 K A -2.8905
68 A A -1.3430
69 S A -1.5572
70 D A -2.1646
71 F A -0.0079
72 V A 0.1441
73 T A -1.4544
74 D A -2.8556
75 K A -2.5015
76 T A -2.0490
77 K A -3.3984
78 E A -3.8223
79 A A -2.5642
80 L A -2.4552
81 A A -2.8584
82 D A -3.3967
83 G A -3.0462
84 E A -3.8243
85 K A -3.3465
86 A A -1.7372
87 K A -1.9975
88 D A -2.1074
89 Y A -0.1055
90 V A 0.4334
91 V A 0.3399
92 E A -1.8612
93 K A -2.6268
94 N A -2.1782
95 S A -2.2427
96 E A -2.9338
97 T A -1.7134
98 A A -1.1902
99 D A -2.0437
100 T A -1.3913
101 L A -0.5227
102 G A -2.2058
103 K A -3.6383
104 E A -3.4267
105 A A -2.4532
106 E A -3.2520
107 K A -3.0850
108 A A -1.2276
109 A A -1.0281
110 A A -1.1234
111 Y A -0.0691
112 V A 0.0889
113 E A -2.0804
114 E A -3.2192
115 K A -3.3506
116 G A -3.0178
117 K A -4.2282
118 E A -4.5841
119 A A -3.2017
120 A A -2.6224
121 N A -3.2539
122 K A -2.7248
123 A A -1.4683
124 A A -1.7143
125 E A -2.5542
126 F A -0.5043
127 A A -1.4897
128 E A -3.0149
129 G A -2.4653
130 K A -3.1012
131 A A -2.7814
132 G A -3.2916
133 E A -3.8885
134 A A -2.7095
135 K A -3.7143
136 D A -3.6741
137 A A -2.2468
138 T A -2.1024
139 K A -2.4890
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 -0.8198 4.142 View CSV PDB
4.5 -0.9765 4.1428 View CSV PDB
5.0 -1.1773 4.1452 View CSV PDB
5.5 -1.3793 4.1519 View CSV PDB
6.0 -1.5306 4.1687 View CSV PDB
6.5 -1.5934 4.2008 View CSV PDB
7.0 -1.5653 4.2464 View CSV PDB
7.5 -1.4723 4.2992 View CSV PDB
8.0 -1.3438 4.3546 View CSV PDB
8.5 -1.193 4.4102 View CSV PDB
9.0 -1.0201 4.4639 View CSV PDB