Project name: badTAU docking

Status: done

submitted: 2019-02-23 02:20:17, status changed: 2019-02-23 02:52:22
Settings
Chain sequence(s) A: MAEPRQEFEVMEDHAGTYGLGDRKDQGGYTMHQDQEGDTDAGLKESPLQTPTEDGSEEPGSETSDAKSTPTAEDVTAPLVDEGAPGKQAAAQPHTEIPEGTTAEEAGIGDTPSLEDEAAGHVTQARMVSKSKDGTGSDDKKAKGADGKTKIATPRGAAPPGQKGQANATRIPAKTPPAPKTPPSSGEPPKSGDRSGYSSPGSPGTPGSRSRTPSLPTPPTREPKKVAVVRTPPKSPSSAKSRLQTAPVPMPDLKNVKSKIGSTENLKHQPGGGKVQIINKKLDLSNVQSKCGSKDNIKHVPGGGSVQIVYKPVDLSKVTSKCGSLGNIHHKPGGGQVEVKSEKLDFKDRVQSKIGSLDNITHVPGGGNKKIETHKLTFRENAKAKTDHGAEIVYKSPVVSGDTSPRHLSNVSSTGSIDMVDSPQLATLADEVSASLAKQGL
B: MAEPRQEFEVMEDHAGTYGLGDRKDQGGYTMHQDQEGDTDAGLKESPLQTPTEDGSEEPGSETSDAKSTPTAEDVTAPLVDEGAPGKQAAAQPHTEIPEGTTAEEAGIGDTPSLEDEAAGHVTQARMVSKSKDGTGSDDKKAKGADGKTKIATPRGAAPPGQKGQANATRIPAKTPPAPKTPPSSGEPPKSGDRSGYSSPGSPGTPGSRSRTPSLPTPPTREPKKVAVVRTPPKSPSSAKSRLQTAPVPMPDLKNVKSKIGSTENLKHQPGGGKVQIINKKLDLSNVQSKCGSKDNIKHVPGGGSVQIVYKPVDLSKVTSKCGSLGNIHHKPGGGQVEVKSEKLDFKDRVQSKIGSLDNITHVPGGGNKKIETHKLTFRENAKAKTDHGAEIVYKSPVVSGDTSPRHLSNVSSTGSIDMVDSPQLATLADEVSASLAKQGL
Distance of aggregation 10 Å
Dynamic mode No
Show buried residues

Minimal score value
-4.5982
Maximal score value
2.0855
Average score
-1.5143
Total score value
-1335.5778

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 M A -1.6447
2 A A -2.0584
3 E A -2.7977
4 P A -2.1635
5 R A -2.9569
6 Q A -2.8707
7 E A -2.8560
8 F A -1.2707
9 E A -2.5535
10 V A -1.2492
11 M A -0.7751
12 E A -2.7196
13 D A -3.0765
14 H A -2.1023
15 A A 0.0000
16 G A -1.3167
17 T A -0.9374
18 Y A -0.9186
19 G A -0.6024
20 L A 0.1631
21 G A -1.6832
22 D A -3.2248
23 R A -3.7209
24 K A -3.8278
25 D A -3.0466
26 Q A -2.2844
27 G A -1.9879
28 G A -1.2232
29 Y A -0.3501
30 T A -0.4835
31 M A -0.4494
32 H A -1.7622
33 Q A -3.3371
34 D A -4.2362
35 Q A -3.8300
36 E A -4.1770
37 G A -4.0996
38 D A -4.1088
39 T A -2.8589
40 D A -2.6323
41 A A -2.7133
42 G A -1.9283
43 L A -0.9168
44 K A -2.7495
45 E A -2.5594
46 S A -1.3260
47 P A -0.4250
48 L A -0.2485
49 Q A -1.3717
50 T A -0.7260
51 P A -1.4177
52 T A -1.7579
53 E A -3.4655
54 D A -3.6360
55 G A -3.3587
56 S A -3.2377
57 E A -3.5821
58 E A -3.7505
59 P A -2.7526
60 G A -1.9216
61 S A -1.8910
62 E A -2.5736
63 T A -2.2575
64 S A -1.9290
65 D A -2.5965
66 A A -2.1039
67 K A -2.5121
68 S A -1.6249
69 T A -1.5755
70 P A -1.7692
71 T A -0.9993
72 A A -1.5222
73 E A -2.0832
74 D A -1.5892
75 V A 0.4531
76 T A 0.0970
77 A A 0.3492
78 P A 0.2481
79 L A 1.1306
80 V A -0.2737
81 D A -1.9628
82 E A -2.8497
83 G A -2.3192
84 A A -1.9560
85 P A -2.0378
86 G A -2.0489
87 K A -2.7740
88 Q A -2.1588
89 A A -1.4427
90 A A -1.6241
91 A A -1.2309
92 Q A -2.2452
93 P A -1.9228
94 H A -2.1785
95 T A -1.8026
96 E A -2.5931
97 I A -1.3235
98 P A -1.5647
99 E A -2.3885
100 G A -1.6510
101 T A -1.5599
102 T A -1.3967
103 A A -1.6416
104 E A -2.7390
105 E A -2.6781
106 A A -1.7533
107 G A -1.8656
108 I A -1.2760
109 G A -1.5039
110 D A -2.3010
111 T A -1.4689
112 P A -1.5993
113 S A -2.1792
114 L A -1.8091
115 E A -3.3299
116 D A -3.5971
117 E A -3.1315
118 A A -1.9943
119 A A -1.4273
120 G A -1.6252
121 H A -1.7336
122 V A -0.9855
123 T A -0.4838
124 Q A -1.0201
125 A A -0.9499
126 R A -2.3776
127 M A -1.1044
128 V A 0.3169
129 S A -0.9782
130 K A -2.2551
131 S A -2.2516
132 K A -3.1567
133 D A -3.2479
134 G A -3.0673
135 T A -2.5467
136 G A -2.6760
137 S A -3.1905
138 D A -3.9300
139 D A -4.5865
140 K A -4.5488
141 K A -4.1638
142 A A -3.0465
143 K A -3.4682
144 G A -2.8124
145 A A -2.3338
146 D A -3.2290
147 G A -2.5563
148 K A -2.5324
149 T A -1.4042
150 K A -1.6945
151 I A 0.6799
152 A A 0.0787
153 T A -0.4673
154 P A -0.9920
155 R A -2.0906
156 G A -1.4973
157 A A -1.0290
158 A A -1.4823
159 P A -1.4577
160 P A -1.4663
161 G A -1.9119
162 Q A -2.7007
163 K A -3.1351
164 G A -2.4407
165 Q A -2.6164
166 A A -2.2170
167 N A -2.3535
168 A A -1.1618
169 T A -0.9468
170 R A -1.5665
171 I A 0.3304
172 P A -0.4406
173 A A -0.2776
174 K A -1.2585
175 T A -0.8186
176 P A -0.5006
177 P A -0.7994
178 A A -1.1995
179 P A -1.5633
180 K A -2.1250
181 T A -1.2526
182 P A -1.0409
183 P A -0.9922
184 S A -1.4246
185 S A -1.2703
186 G A -1.6795
187 E A -2.6747
188 P A -2.0786
189 P A -2.2296
190 K A -2.7974
191 S A -2.0208
192 G A -1.7863
193 D A 0.0000
194 R A -2.0379
195 S A -1.4414
196 G A -0.6579
197 Y A 0.4733
198 S A -0.4515
199 S A -0.3282
200 P A -0.9006
201 G A -0.9835
202 S A -1.1668
203 P A -1.5510
204 G A -1.3793
205 T A -1.0863
206 P A -1.1224
207 G A 0.0000
208 S A -1.8784
209 R A -2.8798
210 S A -2.0166
211 R A -2.6566
212 T A -1.4696
213 P A -0.5234
214 S A -0.2134
215 L A -0.0414
216 P A -0.2121
217 T A -0.3213
218 P A -0.4558
219 P A -1.0328
220 T A -1.3095
221 R A -2.5248
222 E A -3.1870
223 P A -2.7277
224 K A -2.9371
225 K A -1.8426
226 V A -0.8515
227 A A -0.8913
228 V A -0.6915
229 V A -1.2229
230 R A -2.2548
231 T A -1.5740
232 P A -1.3848
233 P A -1.5699
234 K A -2.3639
235 S A -1.9402
236 P A -1.2739
237 S A -1.4702
238 S A -1.7168
239 A A -1.8556
240 K A -2.6550
241 S A -2.2233
242 R A -2.7369
243 L A -1.8026
244 Q A -2.0468
245 T A -1.1855
246 A A -0.6841
247 P A -0.1336
248 V A -0.0387
249 P A -0.3311
250 M A -0.5749
251 P A -0.7255
252 D A -1.7289
253 L A -0.2323
254 K A -2.1896
255 N A -2.5480
256 V A -1.8067
257 K A -2.8069
258 S A -1.8701
259 K A -2.1421
260 I A -1.0963
261 G A -1.9644
262 S A -1.6645
263 T A -2.1771
264 E A -3.2022
265 N A -2.9491
266 L A -2.2709
267 K A -3.4221
268 H A -2.8649
269 Q A -2.7057
270 P A -1.7454
271 G A -1.8980
272 G A -1.4497
273 G A -1.6223
274 K A -2.4438
275 V A 0.0000
276 Q A -1.6257
277 I A -0.6298
278 I A -1.6109
279 N A -2.3399
280 K A -3.2159
281 K A -2.9547
282 L A -1.8160
283 D A -2.0633
284 L A -1.1449
285 S A 0.0000
286 N A -2.2515
287 V A -1.0462
288 Q A -1.9005
289 S A -1.4099
290 K A -1.9957
291 C A -1.5236
292 G A -1.8558
293 S A -2.3098
294 K A -2.8292
295 D A -3.3068
296 N A -2.6683
297 I A -0.7342
298 K A -0.9475
299 H A -1.0138
300 V A -0.3823
301 P A -0.8636
302 G A -0.9888
303 G A -0.9276
304 G A -1.0204
305 S A -0.7483
306 V A 0.1317
307 Q A -0.0809
308 I A 1.2950
309 V A 2.0630
310 Y A 1.0682
311 K A -0.5303
312 P A -0.0866
313 V A 0.7295
314 D A -0.6147
315 L A 0.8268
316 S A -0.2713
317 K A -0.6681
318 V A 0.0751
319 T A -0.4203
320 S A -1.1524
321 K A -1.4967
322 C A -0.2532
323 G A -0.2927
324 S A 0.0390
325 L A 1.3616
326 G A 0.0032
327 N A -0.6860
328 I A 0.4808
329 H A -1.5369
330 H A -2.0095
331 K A -2.6764
332 P A -1.8752
333 G A -1.5846
334 G A -1.3714
335 G A -0.7799
336 Q A -0.8597
337 V A 0.3494
338 E A -1.0249
339 V A -0.0991
340 K A -1.9516
341 S A -1.7205
342 E A -2.7871
343 K A -2.2726
344 L A -0.3727
345 D A -1.0200
346 F A -0.2131
347 K A -2.2471
348 D A -3.0045
349 R A -2.8191
350 V A -1.6810
351 Q A -1.9590
352 S A -0.9500
353 K A -1.1188
354 I A 0.9388
355 G A 0.2561
356 S A -0.0572
357 L A 0.3663
358 D A -1.3042
359 N A -1.3398
360 I A 0.7037
361 T A 0.2560
362 H A 0.1849
363 V A 1.5778
364 P A 0.0010
365 G A -0.3031
366 G A -1.1482
367 G A -1.2920
368 N A -2.2216
369 K A -2.3659
370 K A -1.9019
371 I A -0.2408
372 E A -1.8681
373 T A -1.3182
374 H A -1.8507
375 K A -1.8591
376 L A -0.8892
377 T A -0.7431
378 F A -0.8906
379 R A -2.5365
380 E A -3.2056
381 N A -2.6200
382 A A -2.4984
383 K A -2.5619
384 A A -2.4627
385 K A -2.3323
386 T A 0.0000
387 D A -3.0811
388 H A -1.8335
389 G A -1.7284
390 A A -1.3284
391 E A -1.8778
392 I A -1.3899
393 V A -0.3988
394 Y A -0.2585
395 K A -0.9234
396 S A -0.2377
397 P A -0.1395
398 V A 0.1543
399 V A 0.8303
400 S A -0.2980
401 G A -1.0461
402 D A -2.1930
403 T A -1.8962
404 S A -1.7545
405 P A -1.8847
406 R A -2.9655
407 H A -2.2783
408 L A 0.0000
409 S A -0.8856
410 N A -0.7789
411 V A 1.0018
412 S A 0.2297
413 S A -0.2320
414 T A -0.3591
415 G A -0.9899
416 S A -1.4322
417 I A -0.6784
418 D A -1.2500
419 M A 0.2903
420 V A 0.5242
421 D A -1.4953
422 S A -0.9928
423 P A -1.1459
424 Q A -1.2688
425 L A -0.1102
426 A A -0.4960
427 T A -0.3222
428 L A -0.2928
429 A A -1.1294
430 D A -2.4353
431 E A -2.3116
432 V A -0.6113
433 S A -0.8645
434 A A -1.1272
435 S A -0.6965
436 L A -0.4315
437 A A -0.9512
438 K A -2.0715
439 Q A -1.6410
440 G A -0.7707
441 L A 0.6912
1 M B -1.6394
2 A B -2.0546
3 E B -2.7953
4 P B -2.1630
5 R B -2.9520
6 Q B -2.8636
7 E B -2.8813
8 F B -1.3079
9 E B -2.6618
10 V B -1.3786
11 M B -0.8824
12 E B -2.8761
13 D B -3.3907
14 H B -2.2627
15 A B 0.0000
16 G B -1.4969
17 T B -1.0219
18 Y B -1.0048
19 G B -0.6556
20 L B 0.1558
21 G B -1.6797
22 D B -3.2376
23 R B -3.7400
24 K B -3.8448
25 D B -3.0564
26 Q B -2.3105
27 G B -2.0348
28 G B -1.2293
29 Y B -0.3602
30 T B -0.4895
31 M B -0.4490
32 H B -1.7664
33 Q B -3.3399
34 D B -4.2421
35 Q B -3.8364
36 E B -4.1859
37 G B -4.1179
38 D B -4.1058
39 T B -2.8491
40 D B -2.6036
41 A B -2.6853
42 G B -1.8821
43 L B -0.8174
44 K B -2.7015
45 E B -2.5329
46 S B -1.2846
47 P B -0.4105
48 L B -0.2472
49 Q B -1.3753
50 T B -0.7289
51 P B -1.4172
52 T B -1.7598
53 E B -3.4738
54 D B -3.6489
55 G B -3.3877
56 S B -3.2537
57 E B -3.5954
58 E B -3.7635
59 P B -2.7597
60 G B -1.9278
61 S B -1.8960
62 E B -2.5799
63 T B -2.2736
64 S B -1.9356
65 D B -2.6062
66 A B -2.1140
67 K B -2.5270
68 S B -1.6355
69 T B -1.5900
70 P B -1.7972
71 T B -1.0037
72 A B -1.5308
73 E B -2.0835
74 D B -1.5861
75 V B 0.4639
76 T B 0.1021
77 A B 0.3578
78 P B 0.2611
79 L B 1.1514
80 V B -0.2309
81 D B -1.9402
82 E B -2.8334
83 G B -2.3056
84 A B -1.9499
85 P B -2.0345
86 G B -2.0463
87 K B -2.7722
88 Q B -2.1580
89 A B -1.4425
90 A B -1.6239
91 A B -1.2308
92 Q B -2.2576
93 P B -1.9329
94 H B -2.1860
95 T B -1.8070
96 E B -2.6075
97 I B -1.3455
98 P B -1.5292
99 E B -2.3439
100 G B -1.5745
101 T B -1.5229
102 T B -1.3605
103 A B -1.5963
104 E B -2.7157
105 E B -2.6676
106 A B -1.7115
107 G B -1.7944
108 I B -1.1340
109 G B -1.4313
110 D B -2.2439
111 T B -1.4164
112 P B -1.5756
113 S B -2.1566
114 L B -1.7705
115 E B -3.3097
116 D B -3.5975
117 E B -3.1339
118 A B -1.9977
119 A B -1.4329
120 G B -1.6312
121 H B -1.7299
122 V B -0.9724
123 T B -0.4905
124 Q B -1.0207
125 A B -0.9489
126 R B -2.4059
127 M B -1.1476
128 V B 0.2985
129 S B -1.0287
130 K B -2.3061
131 S B -2.3289
132 K B -3.3217
133 D B -3.3518
134 G B -3.2049
135 T B -2.6419
136 G B -2.7303
137 S B -3.2541
138 D B -3.9459
139 D B -4.5982
140 K B -4.5490
141 K B -4.1639
142 A B -3.0465
143 K B -3.4681
144 G B -2.8449
145 A B -2.4035
146 D B -3.2854
147 G B -2.5641
148 K B -2.8256
149 T B -1.5347
150 K B -1.7476
151 I B 0.6407
152 A B 0.0787
153 T B -0.4679
154 P B -0.9927
155 R B -2.0913
156 G B -1.4980
157 A B -1.0296
158 A B -1.4861
159 P B -1.4659
160 P B -1.4772
161 G B -1.9452
162 Q B -2.6835
163 K B -3.1374
164 G B -2.4395
165 Q B -2.6102
166 A B -2.2167
167 N B -2.1673
168 A B -0.9836
169 T B -0.7311
170 R B -1.3534
171 I B 0.3116
172 P B -0.3696
173 A B -0.6272
174 K B -1.5485
175 T B -0.8685
176 P B -0.7743
177 P B -0.9473
178 A B -1.1693
179 P B -1.3797
180 K B -2.1141
181 T B -1.2508
182 P B -1.0410
183 P B -0.9922
184 S B -1.4252
185 S B -1.2714
186 G B -1.6807
187 E B -2.6588
188 P B -2.0592
189 P B -2.1935
190 K B -2.7383
191 S B -1.9239
192 G B -1.6832
193 D B 0.0000
194 R B -2.1187
195 S B -1.5660
196 G B -0.8004
197 Y B 0.0615
198 S B -0.3733
199 S B -0.5090
200 P B -0.7178
201 G B -1.0659
202 S B -1.0452
203 P B -1.5228
204 G B -1.4552
205 T B -1.1242
206 P B -1.1091
207 G B 0.0000
208 S B -1.7693
209 R B -2.6646
210 S B -1.9348
211 R B -2.5714
212 T B -1.5126
213 P B -0.6269
214 S B -0.3905
215 L B -0.1215
216 P B -0.1342
217 T B -0.4355
218 P B -0.5023
219 P B -1.0798
220 T B -1.3454
221 R B -2.5240
222 E B -3.1871
223 P B -2.6886
224 K B -2.8805
225 K B -1.8742
226 V B -0.7644
227 A B -0.9464
228 V B -0.6875
229 V B -0.8427
230 R B -1.7440
231 T B -1.5635
232 P B -1.7386
233 P B -1.8010
234 K B -2.2557
235 S B -1.8569
236 P B -1.4399
237 S B -1.3813
238 S B -1.6383
239 A B -1.7317
240 K B -2.5323
241 S B -2.0673
242 R B -2.5977
243 L B -1.5350
244 Q B -1.9178
245 T B -1.0798
246 A B -0.6572
247 P B -0.0855
248 V B -0.0370
249 P B -0.2919
250 M B -0.4581
251 P B -0.6722
252 D B -1.6771
253 L B -0.2132
254 K B -2.1819
255 N B -2.5673
256 V B -1.8601
257 K B -2.8629
258 S B -1.9397
259 K B -2.2457
260 I B -1.3160
261 G B -2.0083
262 S B -1.6779
263 T B -2.0961
264 E B -3.1242
265 N B -2.8073
266 L B -2.0184
267 K B -3.3616
268 H B -2.9220
269 Q B -2.9437
270 P B -1.9518
271 G B -2.1892
272 G B -1.6503
273 G B -1.4966
274 K B -2.1657
275 V B 0.0000
276 Q B -1.4618
277 I B -0.3572
278 I B -1.1234
279 N B -2.1864
280 K B -3.2938
281 K B -3.2118
282 L B -2.1420
283 D B -2.7611
284 L B -1.5002
285 S B 0.0000
286 N B -2.6008
287 V B -1.2690
288 Q B -2.0430
289 S B -1.4895
290 K B -2.0260
291 C B -1.5439
292 G B -1.8450
293 S B -2.1640
294 K B -2.8594
295 D B -3.2567
296 N B -2.6543
297 I B -0.7408
298 K B -0.8997
299 H B -0.9973
300 V B -0.3682
301 P B -0.8421
302 G B -0.9734
303 G B -0.9103
304 G B -0.9485
305 S B -0.6878
306 V B 0.1476
307 Q B -0.0797
308 I B 1.2722
309 V B 2.0855
310 Y B 1.1263
311 K B -0.4752
312 P B -0.1126
313 V B 0.5689
314 D B -0.9632
315 L B -0.0894
316 S B -0.1550
317 K B -0.2254
318 V B 0.3247
319 T B -0.3101
320 S B -1.1343
321 K B -1.5220
322 C B -0.2808
323 G B -0.3240
324 S B 0.0351
325 L B 1.4014
326 G B 0.0891
327 N B -0.5184
328 I B 0.8420
329 H B -1.2751
330 H B -1.6913
331 K B -2.5238
332 P B -1.8109
333 G B -1.5575
334 G B -1.3723
335 G B -0.7819
336 Q B -0.8681
337 V B 0.3595
338 E B -0.9827
339 V B 0.0044
340 K B -1.9032
341 S B -1.6898
342 E B -2.7751
343 K B -2.2725
344 L B -0.3727
345 D B -1.0286
346 F B -0.2318
347 K B -2.2689
348 D B -3.0283
349 R B -2.8566
350 V B -1.7593
351 Q B -1.9971
352 S B -0.9705
353 K B -1.1332
354 I B 0.9415
355 G B 0.2411
356 S B -0.0637
357 L B 0.3603
358 D B -1.3046
359 N B -1.3062
360 I B 0.7367
361 T B 0.3358
362 H B 0.1816
363 V B 1.5857
364 P B -0.1103
365 G B -0.4403
366 G B -1.3861
367 G B -1.5402
368 N B -2.6138
369 K B -2.5598
370 K B -1.9911
371 I B -0.2408
372 E B -1.8683
373 T B -1.3182
374 H B -1.8781
375 K B -1.9386
376 L B -1.0717
377 T B -0.8346
378 F B -0.9554
379 R B -2.5852
380 E B -3.2800
381 N B -2.7468
382 A B -2.5583
383 K B -2.6167
384 A B -2.4997
385 K B -2.3210
386 T B 0.0000
387 D B -2.9464
388 H B -1.7307
389 G B -1.7236
390 A B -1.2066
391 E B -1.5848
392 I B -1.1076
393 V B 0.0550
394 Y B -0.0477
395 K B -0.7904
396 S B -0.1417
397 P B -0.1152
398 V B 0.1629
399 V B 0.8100
400 S B -0.3061
401 G B -1.0183
402 D B -2.1728
403 T B -1.8904
404 S B -1.7539
405 P B -1.8966
406 R B -2.9959
407 H B -2.3847
408 L B 0.0000
409 S B -0.9472
410 N B -0.7268
411 V B 1.0262
412 S B 0.2625
413 S B -0.4154
414 T B -0.5642
415 G B -1.4085
416 S B -1.5983
417 I B 0.0000
418 D B -1.3900
419 M B 0.2736
420 V B 0.6326
421 D B -1.3862
422 S B -0.8965
423 P B -1.0505
424 Q B -1.6225
425 L B -0.1571
426 A B -0.5726
427 T B -0.3158
428 L B -0.1706
429 A B -1.1759
430 D B -2.6078
431 E B -2.4360
432 V B -0.7035
433 S B -0.8250
434 A B -1.0016
435 S B -0.4089
436 L B -0.2404
437 A B -0.7520
438 K B -1.7336
439 Q B -0.8493
440 G B -0.5590
441 L B 0.7543

 

Laboratory of Theory of Biopolymers 2015