Project name: P19594

Status: done

Started: 2025-06-28 13:07:37
Chain sequence(s) A: MTKFTILLISLLFCIAHTCSASKWQHQQDSCRKQLQGVNLTPCEKHIMEKIQGRGDDDDDDDDDNHILRTMRGRINYIRRNEGKDEDEEEEGHMQKCCTEMSELRSPKCQCKALQKIMENQSEELEEKQKKKMEKELINLATMCRFGPMIQCDLSSDD
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage A:

MTKFTILLISLLFCIAHTCSASKWQH

QQDSCRKQLQGVNLTPCEKHIMEKIQGRGDDDDDDDDDNHILRTMRGRINYIRRNEGKDEDEEEEGHMQKCCTEMSELRSPKCQCKALQKIMENQSEELEEKQKKKMEKELINLATMCRFGPMIQCDLSSDD
(Red indicates removed residues)
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB:      Running AlphaCutter                                                         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:12)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:12)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:12:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4454c3db5666479/tmp/folded.pdb                (00:12:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:14:44)
Show buried residues
Minimal score value
-5.2574
Maximal score value
1.2017
Average score
-2.1562
Total score value
-284.6118
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
27 Q A -3.0134
28 Q A -3.7432
29 D A -3.9238
30 S A -3.1828
31 C A 0.0000
32 R A -4.3327
33 K A -3.9714
34 Q A -3.1639
35 L A -2.7505
36 Q A -2.6471
37 G A -2.2544
38 V A 0.0000
39 N A -1.7383
40 L A -1.1845
41 T A -0.9559
42 P A -1.4749
43 C A 0.0000
44 E A -1.2985
45 K A -1.7225
46 H A 0.0000
47 I A 0.0000
48 M A -1.4008
49 E A -2.4083
50 K A -2.5000
51 I A 0.0000
52 Q A -2.9078
53 G A -3.0117
54 R A -4.2903
55 G A -3.5829
56 D A -4.2758
57 D A -4.7681
58 D A -5.1151
59 D A -4.6090
60 D A -4.6148
61 D A -4.8521
62 D A -4.6597
63 D A -4.2668
64 D A -3.5287
65 N A -2.4718
66 H A -1.5921
67 I A 0.8277
68 L A -0.0334
69 R A -1.7848
70 T A -0.5569
71 M A 0.2376
72 R A -1.3387
73 G A -0.7621
74 R A -0.1189
75 I A 0.8707
76 N A -0.9452
77 Y A -0.2163
78 I A 0.3285
79 R A -2.4151
80 R A -3.6620
81 N A -3.6761
82 E A -3.6742
83 G A -3.9231
84 K A -4.7221
85 D A -4.7038
86 E A -4.8216
87 D A -5.0090
88 E A -5.2574
89 E A -4.6735
90 E A -4.3510
91 E A -3.8178
92 G A -3.2965
93 H A -2.7422
94 M A -2.0231
95 Q A -2.4942
96 K A -2.2603
97 C A 0.0000
98 C A -1.2738
99 T A -1.4557
100 E A -1.6318
101 M A 0.0000
102 S A -1.8721
103 E A -2.5850
104 L A 0.0000
105 R A -2.7527
106 S A -2.0603
107 P A -1.6710
108 K A -2.7253
109 C A 0.0000
110 Q A -1.6794
111 C A -1.6628
112 K A -2.2242
113 A A 0.0000
114 L A 0.0000
115 Q A -2.1039
116 K A -2.2392
117 I A 0.0000
118 M A 0.0000
119 E A -3.2056
120 N A -2.7107
121 Q A -2.4705
122 S A -3.5493
123 E A -3.8244
124 E A -3.5095
125 L A -3.4135
126 E A -4.4322
127 E A -4.6898
128 K A -4.1599
129 Q A -4.1832
130 K A -4.6555
131 K A -4.1312
132 K A -3.8053
133 M A 0.0000
134 E A -2.9618
135 K A -2.8607
136 E A -1.8156
137 L A 0.0000
138 I A -0.2618
139 N A -0.9087
140 L A 0.0000
141 A A 0.0000
142 T A -0.6432
143 M A -0.2263
144 C A 0.0000
145 R A -1.8438
146 F A 0.0000
147 G A -0.9486
148 P A -0.3461
149 M A -0.0640
150 I A 1.2017
151 Q A -0.9211
152 C A -1.2521
153 D A -2.3180
154 L A 0.0000
155 S A -2.2704
156 S A -2.4657
157 D A -3.0572
158 D A -2.7422
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 -1.8594 3.1615 View CSV PDB
4.5 -2.0264 3.0983 View CSV PDB
5.0 -2.2443 3.0325 View CSV PDB
5.5 -2.472 2.9659 View CSV PDB
6.0 -2.6691 2.8992 View CSV PDB
6.5 -2.8102 2.8327 View CSV PDB
7.0 -2.8914 2.7673 View CSV PDB
7.5 -2.9271 2.7052 View CSV PDB
8.0 -2.9358 2.6515 View CSV PDB
8.5 -2.9254 2.6134 View CSV PDB
9.0 -2.894 2.5934 View CSV PDB