Pembrolizumab / 5ggs

A4DAB205_5ggs_A_B | Source PDB: 5ggs | Chains: A, B | Done
100
Yes
10 Å
Yes
Avg A4D Score
-0.6801
Max Score
1.7231
Min Score
-3.6626
Total Score
-296.53
Score CDR
-0.4477
Score non-CDR
-0.7109

Calculation Parameters

Chain Sequence(s) VQLVQSGVEVKKPGASVKVSCKASGYTFTNYYMYWVRQAPGQGLEWMGGINPSNGGTNFNEKFKNRVTLTTDSSTTTAYMELKSLQFDDTAVYYCARRDYRFDMGFDYWGQGTTVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPEIVLTQSPATLSLSPGERATLSCRASKGVSTSGYSYLHWYQQKPGQAPRLLIYLASYLESGVPARFSGSGSGTDFTLTISSLEPEDFAVYYCQHSRDLPLTFGGGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE input.pdb
Selected Chain(s) A (Heavy), B (Light)
Distance of Aggregation 10 Å
FoldX Energy Minimization Yes
pH Calculations Yes
Downloads Download all data (.tar.gz)

Aggrescan4D Profile

Aggregation-prone (score > 0)
Soluble (score < 0)
Buried (score = 0)

Per-Residue A4D Scores

Download CSV
Minimum Score -3.6626
Maximum Score 1.7231
Average Score -0.6801
Total Score -296.5303

Residues with A4D score > 0.0 are highlighted as aggregation-prone.

Index Residue Chain A4D Score Classification
2 V A 1.7231 Aggregation-prone
3 Q A 0.1039 Aggregation-prone
4 L A 0.0000 Buried
5 V A 0.0339 Aggregation-prone
6 Q A 0.0000 Buried
7 S A -0.3402 Soluble
8 G A 0.1987 Aggregation-prone
9 V A 1.5252 Aggregation-prone
11 E A 0.3879 Aggregation-prone
12 V A 0.4454 Aggregation-prone
13 K A -0.7566 Soluble
14 K A -1.4532 Soluble
15 P A -1.3249 Soluble
16 G A -1.2601 Soluble
17 A A -1.2767 Soluble
18 S A -1.6662 Soluble
19 V A 0.0000 Buried
20 K A -2.1223 Soluble
21 V A 0.0000 Buried
22 S A -0.6110 Soluble
23 C A 0.0000 Buried
24 K A -1.1444 Soluble
25 A A 0.0000 Buried
26 S A 0.0026 Aggregation-prone
27 G A -0.0053 Soluble
28 Y A 1.0551 Aggregation-prone
29 T A 0.0000 Buried
30 F A 0.0000 Buried
35 T A 0.0356 Aggregation-prone
36 N A -0.3442 Soluble
37 Y A 0.0000 Buried
38 Y A -0.0134 Soluble
39 M A 0.0000 Buried
40 Y A -0.0066 Soluble
41 W A 0.0000 Buried
42 V A 0.0000 Buried
43 R A -0.6478 Soluble
44 Q A -0.8416 Soluble
45 A A -1.1343 Soluble
46 P A -1.0539 Soluble
47 G A -1.2278 Soluble
48 Q A -1.8430 Soluble
49 G A -1.2919 Soluble
50 L A 0.0000 Buried
51 E A -1.3272 Soluble
52 W A 0.0000 Buried
53 M A 0.0000 Buried
54 G A 0.0000 Buried
55 G A 0.0000 Buried
56 I A 0.0000 Buried
57 N A -0.9271 Soluble
58 P A -0.9179 Soluble
59 S A -1.1287 Soluble
62 N A -1.7424 Soluble
63 G A -1.3937 Soluble
64 G A -1.2259 Soluble
65 T A -1.0136 Soluble
66 N A -1.5834 Soluble
67 F A -1.6570 Soluble
68 N A 0.0000 Buried
69 E A -3.4226 Soluble
70 K A -3.3022 Soluble
71 F A 0.0000 Buried
72 K A -3.6133 Soluble
74 N A -3.0102 Soluble
75 R A -2.1841 Soluble
76 V A 0.0000 Buried
77 T A -1.0999 Soluble
78 L A 0.0000 Buried
79 T A -0.3747 Soluble
80 T A -0.8894 Soluble
81 D A -1.1624 Soluble
82 S A -1.0394 Soluble
83 S A -0.6709 Soluble
84 T A -0.7897 Soluble
85 T A -0.7669 Soluble
86 T A 0.0000 Buried
87 A A 0.0000 Buried
88 Y A -0.4767 Soluble
89 M A 0.0000 Buried
90 E A -1.5938 Soluble
91 L A 0.0000 Buried
92 K A -2.1850 Soluble
93 S A -1.5889 Soluble
94 L A 0.0000 Buried
95 Q A -1.2808 Soluble
96 F A 0.2125 Aggregation-prone
97 D A -1.2172 Soluble
98 D A 0.0000 Buried
99 T A -0.3050 Soluble
100 A A 0.0000 Buried
101 V A 0.2645 Aggregation-prone
102 Y A 0.0000 Buried
103 Y A 0.0000 Buried
104 C A 0.0000 Buried
105 A A 0.0000 Buried
106 R A 0.0000 Buried
107 R A -0.2156 Soluble
108 D A -0.4068 Soluble
109 Y A -0.1674 Soluble
110 R A -1.2273 Soluble
111 F A 0.0140 Aggregation-prone
112 D A -0.0656 Soluble
113 M A 0.2168 Aggregation-prone
114 G A 0.0000 Buried
115 F A 0.0000 Buried
116 D A -0.4294 Soluble
117 Y A 0.0238 Aggregation-prone
118 W A 0.0000 Buried
119 G A 0.0000 Buried
120 Q A -1.3992 Soluble
121 G A -0.5594 Soluble
122 T A 0.0000 Buried
123 T A 0.4785 Aggregation-prone
124 V A 0.0000 Buried
125 T A 0.0000 Buried
126 V A 0.0000 Buried
127 S A 0.0000 Buried
128 S A -0.6197 Soluble
129 A A -0.6344 Soluble
130 S A -0.7794 Soluble
131 T A -0.8533 Soluble
132 K A -1.7553 Soluble
133 G A -1.6851 Soluble
134 P A -0.8218 Soluble
135 S A -0.4647 Soluble
136 V A 0.0000 Buried
137 F A 0.0000 Buried
138 P A -1.1161 Soluble
139 L A 0.0000 Buried
140 A A -0.8799 Soluble
141 P A 0.0000 Buried
142 S A -0.7566 Soluble
143 S A -0.7268 Soluble
144 K A -1.1130 Soluble
145 S A 0.0000 Buried
146 T A -0.7092 Soluble
147 S A -0.6976 Soluble
148 G A -0.8105 Soluble
149 G A -0.8737 Soluble
150 T A -0.5890 Soluble
151 A A 0.0000 Buried
152 A A 0.0000 Buried
153 L A 0.0000 Buried
154 G A 0.0000 Buried
155 C A 0.0000 Buried
156 L A 0.0000 Buried
157 V A 0.0000 Buried
158 K A 0.0000 Buried
159 D A -0.8246 Soluble
160 Y A 0.0000 Buried
161 F A 0.0000 Buried
162 P A 0.0000 Buried
163 E A -0.7695 Soluble
164 P A -0.8988 Soluble
165 V A -0.6980 Soluble
166 T A -0.5197 Soluble
167 V A -0.3209 Soluble
168 S A -0.3708 Soluble
169 W A 0.0000 Buried
170 N A -0.8782 Soluble
171 S A -0.7029 Soluble
172 G A -0.4835 Soluble
173 A A -0.2593 Soluble
174 L A -0.0438 Soluble
175 T A -0.1876 Soluble
176 S A -0.2006 Soluble
177 G A -0.2240 Soluble
178 V A 0.1339 Aggregation-prone
179 H A -0.2579 Soluble
180 T A 0.0622 Aggregation-prone
181 F A 0.0000 Buried
182 P A -0.3818 Soluble
183 A A 0.1584 Aggregation-prone
184 V A 0.4535 Aggregation-prone
185 L A 0.9325 Aggregation-prone
186 Q A 0.0110 Aggregation-prone
187 S A -0.2362 Soluble
188 S A -0.2619 Soluble
189 G A 0.1620 Aggregation-prone
190 L A -0.1892 Soluble
191 Y A 0.1145 Aggregation-prone
192 S A 0.0000 Buried
193 L A 0.0000 Buried
194 S A 0.0000 Buried
195 S A 0.0000 Buried
196 V A 0.0000 Buried
197 V A 0.0000 Buried
198 T A -0.1339 Soluble
199 V A 0.0000 Buried
200 P A -0.5216 Soluble
201 S A -0.5727 Soluble
202 S A -0.6072 Soluble
203 S A 0.0000 Buried
204 L A -0.8395 Soluble
205 G A -1.0342 Soluble
206 T A -0.8626 Soluble
207 Q A -1.4858 Soluble
208 T A -1.2593 Soluble
209 Y A 0.0000 Buried
210 I A -1.3278 Soluble
211 C A 0.0000 Buried
212 N A -1.4582 Soluble
213 V A 0.0000 Buried
214 N A -1.7832 Soluble
215 H A 0.0000 Buried
216 K A -2.7438 Soluble
217 P A -1.8065 Soluble
218 S A -1.9702 Soluble
219 N A -2.5793 Soluble
220 T A -2.1453 Soluble
221 K A -2.6245 Soluble
222 V A -1.6327 Soluble
223 D A -2.5370 Soluble
224 K A -1.9980 Soluble
225 K A -2.5286 Soluble
226 V A 0.0000 Buried
227 E A -2.4905 Soluble
228 P A -1.1929 Soluble
1 E B -1.8160 Soluble
2 I B -0.8931 Soluble
3 V B 0.2772 Aggregation-prone
4 L B 0.0000 Buried
5 T B -0.7563 Soluble
6 Q B 0.0000 Buried
7 S B -0.6949 Soluble
8 P B -0.3294 Soluble
9 A B -0.3472 Soluble
10 T B -0.2823 Soluble
11 L B -0.1647 Soluble
12 S B -0.5524 Soluble
13 L B -1.0645 Soluble
14 S B -1.4835 Soluble
15 P B -1.8145 Soluble
16 G B -1.9356 Soluble
17 E B -2.5587 Soluble
18 R B -2.8011 Soluble
19 A B 0.0000 Buried
20 T B -0.6781 Soluble
21 L B 0.0000 Buried
22 S B -1.0338 Soluble
23 C B 0.0000 Buried
24 R B -2.7354 Soluble
25 A B 0.0000 Buried
26 S B -1.3666 Soluble
27 K B -2.3741 Soluble
28 G B -1.7522 Soluble
29 V B 0.0000 Buried
30 S B -0.5735 Soluble
31 T B -0.2908 Soluble
34 S B -0.2632 Soluble
35 G B -0.3080 Soluble
36 Y B 0.2050 Aggregation-prone
37 S B 0.0000 Buried
38 Y B -0.2796 Soluble
39 L B 0.0000 Buried
40 H B 0.0000 Buried
41 W B 0.0000 Buried
42 Y B 0.0000 Buried
43 Q B -0.7715 Soluble
44 Q B -1.1302 Soluble
45 K B -1.6254 Soluble
46 P B -1.3819 Soluble
47 G B -1.4584 Soluble
48 Q B -2.1318 Soluble
49 A B -1.3598 Soluble
50 P B 0.0000 Buried
51 R B -1.1905 Soluble
52 L B 0.0000 Buried
53 L B 0.0000 Buried
54 I B 0.0000 Buried
55 Y B 0.5889 Aggregation-prone
56 L B 0.0000 Buried
57 A B 0.0000 Buried
65 S B 0.2720 Aggregation-prone
66 Y B 0.9831 Aggregation-prone
67 L B 0.7959 Aggregation-prone
68 E B -0.0003 Soluble
69 S B -0.2868 Soluble
70 G B -0.4753 Soluble
71 V B -0.2517 Soluble
72 P B -0.2154 Soluble
74 A B -0.1659 Soluble
75 R B -0.7129 Soluble
76 F B 0.0000 Buried
77 S B -0.0825 Soluble
78 G B -0.0451 Soluble
79 S B -0.6340 Soluble
80 G B -1.3101 Soluble
83 S B -1.1895 Soluble
84 G B -1.4404 Soluble
85 T B -2.2277 Soluble
86 D B -2.9391 Soluble
87 F B 0.0000 Buried
88 T B -0.9355 Soluble
89 L B 0.0000 Buried
90 T B -0.6388 Soluble
91 I B 0.0000 Buried
92 S B -1.5299 Soluble
93 S B -1.9274 Soluble
94 L B 0.0000 Buried
95 E B -2.4301 Soluble
96 P B -1.6768 Soluble
97 E B -2.3329 Soluble
98 D B 0.0000 Buried
99 F B -0.6839 Soluble
100 A B 0.0000 Buried
101 V B -0.4307 Soluble
102 Y B 0.0000 Buried
103 Y B 0.0000 Buried
104 C B 0.0000 Buried
105 Q B 0.0000 Buried
106 H B 0.0000 Buried
107 S B -0.8400 Soluble
108 R B -1.9342 Soluble
109 D B -2.1175 Soluble
114 L B -1.0274 Soluble
115 P B -1.2081 Soluble
116 L B 0.0000 Buried
117 T B -0.4636 Soluble
118 F B 0.0000 Buried
119 G B 0.0000 Buried
120 G B -0.8010 Soluble
121 G B -0.7248 Soluble
122 T B 0.0000 Buried
123 K B -0.8577 Soluble
124 V B 0.0000 Buried
125 E B 0.0000 Buried
126 I B -0.6633 Soluble
127 K B -1.5346 Soluble
128 R B -1.0434 Soluble
129 T B 0.0215 Aggregation-prone
130 V B 0.8907 Aggregation-prone
131 A B 0.3406 Aggregation-prone
132 A B 0.0193 Aggregation-prone
133 P B 0.0000 Buried
134 S B -0.1651 Soluble
135 V B 0.0000 Buried
136 F B 0.0000 Buried
137 I B 0.0000 Buried
138 F B 0.0000 Buried
139 P B -0.9015 Soluble
140 P B -0.8424 Soluble
141 S B -1.6184 Soluble
142 D B -2.9112 Soluble
143 E B -2.9283 Soluble
144 Q B 0.0000 Buried
145 L B -2.2245 Soluble
146 K B -2.7698 Soluble
147 S B -1.7337 Soluble
148 G B -1.3593 Soluble
149 T B -1.0013 Soluble
150 A B 0.0000 Buried
151 S B 0.0000 Buried
152 V B 0.0000 Buried
153 V B 0.0000 Buried
154 C B 0.0000 Buried
155 L B 0.0000 Buried
156 L B 0.0000 Buried
157 N B 0.0000 Buried
158 N B -0.6905 Soluble
159 F B 0.0000 Buried
160 Y B 0.0000 Buried
161 P B -0.9969 Soluble
162 R B -1.5428 Soluble
163 E B -2.6047 Soluble
164 A B -2.0688 Soluble
165 K B -2.4853 Soluble
166 V B 0.0000 Buried
167 Q B -0.9784 Soluble
168 W B 0.0000 Buried
169 K B -0.9248 Soluble
170 V B 0.0000 Buried
171 D B -2.0801 Soluble
172 N B -1.5499 Soluble
173 A B -0.5624 Soluble
174 L B 0.0988 Aggregation-prone
175 Q B -0.6387 Soluble
176 S B -0.8825 Soluble
177 G B -1.3477 Soluble
178 N B -1.7735 Soluble
179 S B -1.5043 Soluble
180 Q B -1.3708 Soluble
181 E B -1.4393 Soluble
182 S B -0.4666 Soluble
183 V B -0.2653 Soluble
184 T B -0.8966 Soluble
185 E B -2.0548 Soluble
186 Q B -1.6462 Soluble
187 D B -1.8984 Soluble
188 S B -1.6804 Soluble
189 K B -2.2614 Soluble
190 D B -1.7219 Soluble
191 S B -1.6983 Soluble
192 T B 0.0000 Buried
193 Y B 0.0000 Buried
194 S B 0.0000 Buried
195 L B 0.0000 Buried
196 S B 0.0000 Buried
197 S B 0.0000 Buried
198 T B -0.6801 Soluble
199 L B 0.0000 Buried
200 T B -0.6976 Soluble
201 L B -0.8713 Soluble
202 S B -1.0141 Soluble
203 K B -1.8878 Soluble
204 A B -1.8612 Soluble
205 D B -2.6732 Soluble
206 Y B 0.0000 Buried
207 E B -3.4874 Soluble
208 K B -3.6626 Soluble
209 H B -3.0439 Soluble
210 K B -3.1606 Soluble
211 V B -1.6659 Soluble
212 Y B 0.0000 Buried
213 A B 0.0000 Buried
214 C B 0.0000 Buried
215 E B -0.9114 Soluble
216 V B 0.0000 Buried
217 T B -1.3531 Soluble
218 H B 0.0000 Buried
219 Q B -1.4909 Soluble
220 G B -0.3135 Soluble
221 L B -0.2219 Soluble
222 S B -0.4686 Soluble
223 S B -0.4577 Soluble
224 P B -0.6838 Soluble
225 V B -0.0276 Soluble
226 T B -0.4453 Soluble
227 K B -0.7123 Soluble
228 S B -0.6119 Soluble
229 F B 0.0000 Buried
230 N B -2.0799 Soluble
231 R B -2.6287 Soluble
232 G B -2.1833 Soluble
233 E B -2.5564 Soluble

3D Structure — colored by A4D score

Sequence - click residue to focus in viewer  |  colored by A4D score
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Color Legend (B-factor = A4D Score)
Score > 1.5 — highly aggregation-prone
Score 0.5–1.5 — aggregation-prone
Score ≈ 0 — buried
Score −1 to −0.5 — soluble
Score < −2.5 — highly soluble
pH Structure
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A4D Score Threshold
Highlight residues > threshold in the sequence panel
CDR Regions
HCDR1
HCDR2
HCDR3
LCDR1
LCDR2
LCDR3
Display Options

pH-Dependent Aggregation Profiles

A4D scores calculated across 11 pH conditions (4.0–9.0, step 0.5). Click a row to view the structure at that pH. The input structure is globular — max score is recommended for pH analysis.

pH Avg A4D Score Max A4D Score Downloads
4.0 -0.6441 3.2153 CSV PDB
4.5 -0.6893 3.0273 CSV PDB
5.0 -0.743 2.8313 CSV PDB
5.5 -0.7944 2.6427 CSV PDB
6.0 -0.8311 2.4695 CSV PDB
6.5 -0.8427 2.3104 CSV PDB
7.0 -0.8283 2.1617 CSV PDB
7.5 -0.7967 2.0227 CSV PDB
8.0 -0.7557 1.9016 CSV PDB
8.5 -0.7085 1.8178 CSV PDB
9.0 -0.6555 1.7893 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH