Aggrescan3D: 57871265353ae27

Project name: 57871265353ae27

Status: done

Started: 2025-02-07 22:41:20

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Chain sequence(s)	A: ALDTNYCRSSTEKNCCVRQLRIDFRKDLGWKWIHEPKGYHANRCKGPCPRDWSLDTQYSKKLALENQHNPGASAAPKCVPQALEPLPIVYEKGRKPKREQLSNMIVRSCKCS input PDB
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	Yes
Downloads	Download all the data

Simulation log

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[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]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:49)
[CRITICAL]   Auto_mut: Couldn't find residues suitable for automated mutations (exceeding a        
                       threshold of -0.20). No automated mutations performed.                      (00:00:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:50)

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Minimal score value: -4.0723
Maximal score value: 0.0
Average score: -1.5872
Total score value: -177.7683

Download the table (csv)

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan3D score	mutation
residue index	residue name	chain	Aggrescan3D score	mutation
1	A	A	-0.4596
2	L	A	0.0000
3	D	A	-1.5037
4	T	A	-1.7718
5	N	A	-1.9878
6	Y	A	-1.0186
7	C	A	0.0000
8	R	A	-2.6171
9	S	A	-1.3761
10	S	A	-1.1338
11	T	A	-0.9749
12	E	A	-1.4187
13	K	A	-2.1912
14	N	A	-1.4340
15	C	A	0.0000
16	C	A	0.0000
17	V	A	0.0000
18	R	A	-2.4570
19	Q	A	-2.4758
20	L	A	-1.4834
21	R	A	-2.5099
22	I	A	-1.9642
23	D	A	0.0000
24	F	A	0.0000
25	R	A	-3.6637
26	K	A	-3.6462
27	D	A	-2.9445
28	L	A	-1.3341
29	G	A	-1.8488
30	W	A	-1.5216
31	K	A	-2.2233
32	W	A	-1.0757
33	I	A	0.0000
34	H	A	-2.2877
35	E	A	-2.7674
36	P	A	-2.1305
37	K	A	-3.1563
38	G	A	-2.4871
39	Y	A	0.0000
40	H	A	-1.9228
41	A	A	0.0000
42	N	A	0.0000
43	R	A	-2.4937
44	C	A	0.0000
45	K	A	-2.6611
46	G	A	-1.7544
47	P	A	-1.4237
48	C	A	0.0000
49	P	A	-1.7792
50	R	A	-3.2079
51	D	A	-2.7695
52	W	A	-1.5974
53	S	A	-1.1800
54	L	A	-1.9017
55	D	A	-1.7771
56	T	A	-1.2216
57	Q	A	-1.5846
58	Y	A	-0.3035
59	S	A	0.0000
60	K	A	-2.7267
61	K	A	-2.2946
62	L	A	-1.5420
63	A	A	0.0000
64	L	A	-2.2709
65	E	A	-2.6780
66	N	A	-2.5605
67	Q	A	-2.8804
68	H	A	-2.5362
69	N	A	-2.6271
70	P	A	-1.8869
71	G	A	-1.3567
72	A	A	-0.9490
73	S	A	-0.8981
74	A	A	-0.5896
75	A	A	-1.3044
76	P	A	0.0000
77	K	A	-1.8519
78	C	A	0.0000
79	V	A	-0.9044
80	P	A	-1.2603
81	Q	A	-1.3547
82	A	A	-0.8090
83	L	A	-0.4754
84	E	A	-0.9696
85	P	A	-1.1365
86	L	A	0.0000
87	P	A	-1.7370
88	I	A	0.0000
89	V	A	-2.6227
90	Y	A	-2.9433
91	E	A	-4.0270
92	K	A	-3.9105
93	G	A	-3.2167
94	R	A	-3.9906
95	K	A	-4.0723
96	P	A	-3.3204
97	K	A	-3.5010
98	R	A	-3.4407
99	E	A	-2.9412
100	Q	A	-2.4515
101	L	A	-1.3545
102	S	A	-1.1991
103	N	A	-1.2971
104	M	A	-0.7685
105	I	A	-0.6597
106	V	A	0.0000
107	R	A	-1.4606
108	S	A	-1.2522
109	C	A	0.0000
110	K	A	-1.2070
111	C	A	0.0000
112	S	A	-1.0891

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Automated mutations analysis

In the automated mutations mode, the server selects aggregation prone resides and each selected residue is mutated to glutamic acid, lysine, aspartic acid and arginine. The table below shows 2 best scored mutants for each mutated residue. Protein variants are ordered according to the mutation effect they had on protein stability (energetic effect) together with the difference in the average per-residue aggregation score between the wild type and the mutant (in the table green values indicate a positive change, grey are neutral, and orange/red mean destabilizing or more aggregation prone mutants).
Summary for all the mutants can be found in this CSV file.

Project name: 57871265353ae27

Status: done

Started: 2025-02-07 22:41:20

Automated mutations analysis

It seems that no suitable candidates for mutation were found. Please see the simualtion's log