Project name: TLX3

Status: done

Started: 2026-01-29 07:23:53
Chain sequence(s) A: MEAPASAQTPHPHEPISFGIDQILNSPDQDSAPAPRGPDGASYLGGPPGGRPGATYPSLPASFAGLGAPFEDAGSYSVNLSLAPAGVIRVPAHRPLPGAVPPPLPSALPAMPSVPTVSSLGGLNFPWMESSRRFVKDRFTAAAALTPFTVTRRIGHPYQNRTPPKRKKPRTSFSRVQICELEKRFHRQKYLASAERAALAKSLKMTDAQVKTWFQNRRTKWRRQTAEEREAERQQASRLMLQLQHDAFQKSLNDSIQPDPLCLHNSSLFALQNLQPWEEDSSKVPAVTSLV
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                                          (00:02:52)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/880a6f70e5e15bb/tmp/folded.pdb                (00:02:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:05)
Show buried residues
Minimal score value
-5.2311
Maximal score value
2.4973
Average score
-0.5671
Total score value
-165.0308
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 0.1773
2 E A -1.3287
3 A A -0.7221
4 P A -0.6044
5 A A -0.1438
6 S A -0.4930
7 A A -0.6235
8 Q A -1.4267
9 T A -1.0381
10 P A -1.2164
11 H A -1.8455
12 P A -1.7545
13 H A -2.0677
14 E A -2.1403
15 P A -0.2640
16 I A 1.6842
17 S A 1.4146
18 F A 2.4973
19 G A 1.2678
20 I A 1.9116
21 D A -0.3808
22 Q A -0.1947
23 I A 1.9778
24 L A 1.3016
25 N A -0.8569
26 S A -0.8917
27 P A -1.8102
28 D A -3.1296
29 Q A -3.1177
30 D A -2.9765
31 S A -1.3574
32 A A -0.5274
33 P A -0.2978
34 A A -0.6215
35 P A -1.2576
36 R A -2.2363
37 G A -1.8891
38 P A -1.8303
39 D A -2.2215
40 G A -1.2705
41 A A -0.3734
42 S A 0.7668
43 Y A 1.8095
44 L A 1.8039
45 G A 0.2689
46 G A -0.5232
47 P A -0.8111
48 P A -0.8080
49 G A -1.2410
50 G A -1.6793
51 R A -2.3933
52 P A -1.5662
53 G A -0.9485
54 A A 0.0310
55 T A 0.4347
56 Y A 1.1147
57 P A 0.6328
58 S A 0.6743
59 L A 1.2779
60 P A 0.4121
61 A A 0.6050
62 S A 0.6691
63 F A 1.9330
64 A A 0.9829
65 G A 0.6160
66 L A 1.2926
67 G A 0.2627
68 A A 0.4634
69 P A 0.1985
70 F A 0.5194
71 E A -1.7900
72 D A -2.3805
73 A A -1.4902
74 G A -0.6269
75 S A 0.1886
76 Y A 1.3823
77 S A 1.1101
78 V A 1.6904
79 N A 0.4228
80 L A 1.6778
81 S A 1.1334
82 L A 1.6105
83 A A 0.9527
84 P A 0.2885
85 A A 0.7016
86 G A 0.9159
87 V A 2.1960
88 I A 2.3206
89 R A 0.3933
90 V A 1.4193
91 P A -0.1648
92 A A -0.8847
93 H A -1.5839
94 R A -2.0894
95 P A -0.7752
96 L A 0.5731
97 P A 0.2104
98 G A 0.1918
99 A A 0.7197
100 V A 1.4591
101 P A 0.5529
102 P A 0.2793
103 P A 0.4252
104 L A 1.1772
105 P A 0.3369
106 S A 0.3266
107 A A 0.7650
108 L A 1.4187
109 P A 0.7030
110 A A 0.7141
111 M A 0.8572
112 P A 0.5194
113 S A 0.6843
114 V A 1.6682
115 P A 0.8615
116 T A 1.0162
117 V A 1.9099
118 S A 0.7625
119 S A 0.6579
120 L A 1.4515
121 G A 0.1553
122 G A 0.0677
123 L A 0.9903
124 N A -0.2120
125 F A 0.8955
126 P A 0.4968
127 W A 1.0942
128 M A 0.2815
129 E A -1.3906
130 S A -1.0748
131 S A -1.1271
132 R A -2.3290
133 R A -1.9005
134 F A 0.7221
135 V A 0.7010
136 K A -2.1592
137 D A -2.6057
138 R A -2.2835
139 F A 0.5747
140 T A 0.3370
141 A A 0.3277
142 A A 0.6777
143 A A 0.5121
144 A A 0.8043
145 L A 1.7130
146 T A 0.9990
147 P A 1.2394
148 F A 2.4418
149 T A 1.3650
150 V A 1.4624
151 T A 0.0426
152 R A -1.7122
153 R A -1.7878
154 I A 0.0539
155 G A -0.6048
156 H A -1.4555
157 P A -0.8524
158 Y A -0.6160
159 Q A -1.9311
160 N A -2.5096
161 R A -2.6849
162 T A -1.7295
163 P A -1.9942
164 P A -2.6393
165 K A -3.3310
166 R A -4.0571
167 K A -4.2320
168 K A -3.8097
169 P A -2.6508
170 R A -2.7143
171 T A -1.3069
172 S A -0.7369
173 F A -0.0959
174 S A -0.2539
175 R A -0.9444
176 V A 0.7745
177 Q A -0.3029
178 I A -0.1282
179 C A -0.5241
180 E A -1.3487
181 L A 0.0000
182 E A -1.8052
183 K A -2.8365
184 R A -2.3166
185 F A 0.0000
186 H A -2.9228
187 R A -2.9679
188 Q A -1.6721
189 K A -0.9511
190 Y A 0.3427
191 L A 0.0772
192 A A 0.0072
193 S A -0.5537
194 A A -0.4782
195 E A -0.7852
196 R A -1.1523
197 A A -1.1586
198 A A -1.1287
199 L A -1.2749
200 A A 0.0000
201 K A -2.5627
202 S A -1.5894
203 L A 0.0000
204 K A -2.4432
205 M A 0.0000
206 T A -1.4213
207 D A -1.7537
208 A A -0.9983
209 Q A -1.0329
210 V A 0.0000
211 K A -1.8399
212 T A -1.3929
213 W A -1.0526
214 F A 0.0000
215 Q A -1.7919
216 N A -2.0434
217 R A -2.1523
218 R A -2.0985
219 T A -2.5617
220 K A -3.1944
221 W A -2.7046
222 R A -3.9215
223 R A -4.4022
224 Q A -4.1870
225 T A -3.4657
226 A A -3.6920
227 E A -4.9073
228 E A -5.2311
229 R A -4.9982
230 E A -4.3576
231 A A -3.9642
232 E A -5.0613
233 R A -4.7170
234 Q A -3.5559
235 Q A -3.1429
236 A A -1.9454
237 S A -1.4977
238 R A -1.9444
239 L A -0.0136
240 M A 0.6993
241 L A 0.5427
242 Q A -0.4393
243 L A 0.4969
244 Q A -0.5362
245 H A -1.0670
246 D A -1.1760
247 A A -0.5732
248 F A 0.3197
249 Q A -1.5397
250 K A -2.6024
251 S A -0.9194
252 L A 0.1343
253 N A -1.7499
254 D A -2.7699
255 S A -1.0939
256 I A 0.3987
257 Q A -1.6938
258 P A -0.9562
259 D A -1.4502
260 P A -0.1733
261 L A 1.1585
262 C A 1.3633
263 L A 1.5945
264 H A 0.3021
265 N A 0.6786
266 S A 0.6226
267 S A 0.8649
268 L A 2.1513
269 F A 2.3724
270 A A 1.4106
271 L A 1.9603
272 Q A 0.2290
273 N A -0.1612
274 L A 1.0703
275 Q A -0.7999
276 P A -0.8448
277 W A -0.6335
278 E A -2.6977
279 E A -3.6371
280 D A -3.2474
281 S A -2.0665
282 S A -1.5095
283 K A -1.5799
284 V A 0.8038
285 P A 0.5974
286 A A 0.9860
287 V A 2.0697
288 T A 1.2807
289 S A 1.3914
290 L A 2.4784
291 V A 2.4511
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 -0.0161 5.8179 View CSV PDB
4.5 -0.0789 5.8179 View CSV PDB
5.0 -0.1538 5.8179 View CSV PDB
5.5 -0.2247 5.8179 View CSV PDB
6.0 -0.2758 5.8179 View CSV PDB
6.5 -0.3009 5.8179 View CSV PDB
7.0 -0.3048 5.8179 View CSV PDB
7.5 -0.2954 5.8179 View CSV PDB
8.0 -0.2779 5.8179 View CSV PDB
8.5 -0.2527 5.8179 View CSV PDB
9.0 -0.218 5.8179 View CSV PDB