Project name: S100A8

Status: done

Started: 2025-05-17 14:54:13
Chain sequence(s) A: MLTELEKALNSIIDVYHKYSLIKGNFHAVYRDDLKKLLETECPQYIRKKGADVWFKELDINTDGAVNFQEFLILVIKMGVAAHKKSHEES
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                                          (00:02:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3512e6e95b3b519/tmp/folded.pdb                (00:02:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:41)
Show buried residues
Minimal score value
-4.4552
Maximal score value
2.3805
Average score
-0.9254
Total score value
-83.2825
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 1.1655
2 L A 0.7157
3 T A -0.2321
4 E A -1.5322
5 L A -0.0334
6 E A -1.0138
7 K A -1.8625
8 A A -0.8155
9 L A -0.1768
10 N A -1.5454
11 S A -1.0336
12 I A -0.0607
13 I A -0.4510
14 D A -2.0466
15 V A -1.1335
16 Y A 0.0000
17 H A -1.2363
18 K A -1.6068
19 Y A 0.0000
20 S A 0.0000
21 L A 0.6300
22 I A 0.7953
23 K A -0.3274
24 G A -0.8440
25 N A -1.0521
26 F A 0.2358
27 H A -0.7182
28 A A -0.5441
29 V A 0.0000
30 Y A -1.3005
31 R A -2.4578
32 D A -2.5580
33 D A 0.0000
34 L A 0.0000
35 K A -2.7201
36 K A -2.9322
37 L A 0.0000
38 L A 0.0000
39 E A -3.3105
40 T A -1.9326
41 E A -1.7026
42 C A -1.4954
43 P A -1.1764
44 Q A -1.9073
45 Y A -0.2067
46 I A 0.0000
47 R A -2.8525
48 K A -2.9114
49 K A -2.0582
50 G A -1.6266
51 A A -2.1303
52 D A -1.5312
53 V A -0.2265
54 W A 0.0000
55 F A -1.0604
56 K A -1.6423
57 E A -0.5563
58 L A 0.0000
59 D A 0.0000
60 I A 0.5717
61 N A -1.0913
62 T A -1.3421
63 D A -2.1003
64 G A -1.6304
65 A A -1.4714
66 V A 0.0000
67 N A -0.9491
68 F A -0.2622
69 Q A -0.7994
70 E A 0.0000
71 F A 0.0000
72 L A 1.0502
73 I A 1.0141
74 L A 0.0000
75 V A 1.5082
76 I A 2.3805
77 K A 0.8055
78 M A 0.8422
79 G A 0.4627
80 V A 0.5804
81 A A -0.4491
82 A A -1.0878
83 H A -2.4918
84 K A -3.6717
85 K A -3.9520
86 S A -3.1286
87 H A -3.6138
88 E A -4.4552
89 E A -3.4914
90 S A -1.4909
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 -1.1305 2.9397 View CSV PDB
4.5 -1.2107 2.9421 View CSV PDB
5.0 -1.3068 2.9496 View CSV PDB
5.5 -1.3899 2.9703 View CSV PDB
6.0 -1.4277 3.0181 View CSV PDB
6.5 -1.4026 3.1009 View CSV PDB
7.0 -1.3263 3.2096 View CSV PDB
7.5 -1.2225 3.3307 View CSV PDB
8.0 -1.1065 3.4562 View CSV PDB
8.5 -0.9825 3.5828 View CSV PDB
9.0 -0.8501 3.7086 View CSV PDB