Pembrolizumab / 5jxe

A4DAB205_5jxe_G_F | Source PDB: 5jxe | Chains: G, F | Done
100
Yes
10 Å
Yes
Avg A4D Score
-0.7082
Max Score
1.5773
Min Score
-3.526
Total Score
-306.65
Score CDR
-0.4171
Score non-CDR
-0.7471

Calculation Parameters

Chain Sequence(s) QVQLVQSGVEVKKPGASVKVSCKASGYTFTNYYMYWVRQAPGQGLEWMGGINPSNGGTNFNEKFKNRVTLTTDSSTTTAYMELKSLQFDDTAVYYCARRDYRFDMGFDYWGQGTTVTVSSASTKGPSVFPLAPCSRSTSESTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTKTYTCNVDHKPSNTKVDKRVEIVLTQSPATLSLSPGERATLSCRASKGVSTSGYSYLHWYQQKPGQAPRLLIYLASYLESGVPARFSGSGSGTDFTLTISSLEPEDFAVYYCQHSRDLPLTFGGGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNR input.pdb
Selected Chain(s) G (Heavy), F (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 -3.526
Maximum Score 1.5773
Average Score -0.7082
Total Score -306.646

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

Index Residue Chain A4D Score Classification
1 Q G -1.4246 Soluble
2 V G -0.6026 Soluble
3 Q G -1.0781 Soluble
4 L G 0.0000 Buried
5 V G 0.6497 Aggregation-prone
6 Q G 0.0000 Buried
7 S G -0.0963 Soluble
8 G G 0.4103 Aggregation-prone
9 V G 1.5773 Aggregation-prone
11 E G 0.5278 Aggregation-prone
12 V G 0.6394 Aggregation-prone
13 K G -0.8259 Soluble
14 K G -1.7983 Soluble
15 P G -1.4262 Soluble
16 G G -1.2906 Soluble
17 A G -1.2574 Soluble
18 S G -1.6304 Soluble
19 V G 0.0000 Buried
20 K G -1.9962 Soluble
21 V G 0.0000 Buried
22 S G -0.3853 Soluble
23 C G 0.0000 Buried
24 K G -0.5035 Soluble
25 A G 0.0000 Buried
26 S G -0.6801 Soluble
27 G G -0.9620 Soluble
28 Y G -0.4497 Soluble
29 T G -0.1846 Soluble
30 F G 0.0000 Buried
35 T G -0.4253 Soluble
36 N G -0.6768 Soluble
37 Y G -0.1592 Soluble
38 Y G -0.0981 Soluble
39 M G 0.0000 Buried
40 Y G 0.0000 Buried
41 W G 0.0000 Buried
42 V G 0.0000 Buried
43 R G 0.0000 Buried
44 Q G -0.6515 Soluble
45 A G -1.0202 Soluble
46 P G -1.0293 Soluble
47 G G -1.3027 Soluble
48 Q G -1.7415 Soluble
49 G G -1.1413 Soluble
50 L G 0.0000 Buried
51 E G -0.6146 Soluble
52 W G 0.0000 Buried
53 M G 0.0000 Buried
54 G G 0.0000 Buried
55 G G 0.0000 Buried
56 I G 0.0000 Buried
57 N G -0.8200 Soluble
58 P G 0.0000 Buried
59 S G -1.1160 Soluble
62 N G -1.7051 Soluble
63 G G -1.3064 Soluble
64 G G -1.0273 Soluble
65 T G -0.5867 Soluble
66 N G -0.5269 Soluble
67 F G -0.8753 Soluble
68 N G -1.4904 Soluble
69 E G -3.0650 Soluble
70 K G -3.0482 Soluble
71 F G 0.0000 Buried
72 K G -2.8312 Soluble
74 N G -2.4590 Soluble
75 R G -2.1412 Soluble
76 V G 0.0000 Buried
77 T G -0.9001 Soluble
78 L G 0.0000 Buried
79 T G -0.2889 Soluble
80 T G -0.7687 Soluble
81 D G -0.9858 Soluble
82 S G -0.8399 Soluble
83 S G -0.5635 Soluble
84 T G -0.5822 Soluble
85 T G -0.6688 Soluble
86 T G 0.0000 Buried
87 A G 0.0000 Buried
88 Y G -0.4359 Soluble
89 M G 0.0000 Buried
90 E G -1.3527 Soluble
91 L G 0.0000 Buried
92 K G -2.0458 Soluble
93 S G -1.4347 Soluble
94 L G 0.0000 Buried
95 Q G -0.9872 Soluble
96 F G 0.3191 Aggregation-prone
97 D G -1.1076 Soluble
98 D G 0.0000 Buried
99 T G -0.1693 Soluble
100 A G 0.0000 Buried
101 V G 0.0632 Aggregation-prone
102 Y G 0.0000 Buried
103 Y G 0.0000 Buried
104 C G 0.0000 Buried
105 A G 0.0000 Buried
106 R G 0.0000 Buried
107 R G -0.1622 Soluble
108 D G -0.3366 Soluble
109 Y G -0.2142 Soluble
110 R G -1.3091 Soluble
111 F G -0.0854 Soluble
112 D G 0.0000 Buried
113 M G 0.4044 Aggregation-prone
114 G G 0.0000 Buried
115 F G 0.0000 Buried
116 D G -0.4452 Soluble
117 Y G -0.2418 Soluble
118 W G 0.0000 Buried
119 G G 0.0000 Buried
120 Q G -1.1945 Soluble
121 G G -0.4447 Soluble
122 T G 0.0000 Buried
123 T G 0.4605 Aggregation-prone
124 V G 0.0000 Buried
125 T G 0.1291 Aggregation-prone
126 V G 0.0000 Buried
127 S G -0.4496 Soluble
128 S G -0.5698 Soluble
129 A G -0.5745 Soluble
130 S G -0.7159 Soluble
131 T G -0.6337 Soluble
132 K G -1.2356 Soluble
133 G G -1.4147 Soluble
134 P G -0.6093 Soluble
135 S G -0.2581 Soluble
136 V G 0.0000 Buried
137 F G 0.0000 Buried
138 P G -0.7890 Soluble
139 L G 0.0000 Buried
140 A G -0.1982 Soluble
141 P G -0.3068 Soluble
142 C G -0.5908 Soluble
143 S G -1.0730 Soluble
144 R G -1.9808 Soluble
145 S G -1.6010 Soluble
146 T G -1.3559 Soluble
147 S G -1.2853 Soluble
148 E G -2.1565 Soluble
149 S G -1.3430 Soluble
150 T G -0.8380 Soluble
151 A G -0.8010 Soluble
152 A G 0.0000 Buried
153 L G 0.0000 Buried
154 G G 0.0000 Buried
155 C G 0.0000 Buried
156 L G 0.0000 Buried
157 V G 0.0000 Buried
158 K G 0.0000 Buried
159 D G -0.3894 Soluble
160 Y G 0.0000 Buried
161 F G 0.0000 Buried
162 P G -0.3659 Soluble
163 E G -0.7327 Soluble
164 P G -0.9127 Soluble
165 V G -0.5029 Soluble
166 T G -0.5426 Soluble
167 V G -0.0181 Soluble
168 S G -0.2407 Soluble
169 W G 0.0000 Buried
170 N G -1.0544 Soluble
171 S G -0.7209 Soluble
172 G G -0.4603 Soluble
173 A G -0.1925 Soluble
174 L G -0.0374 Soluble
175 T G -0.1873 Soluble
176 S G -0.2599 Soluble
177 G G -0.3128 Soluble
178 V G 0.0508 Aggregation-prone
179 H G -0.1559 Soluble
180 T G -0.0306 Soluble
181 F G 0.0000 Buried
182 P G -0.4032 Soluble
183 A G 0.2873 Aggregation-prone
184 V G 0.4342 Aggregation-prone
185 L G 0.9965 Aggregation-prone
186 Q G 0.2236 Aggregation-prone
187 S G -0.0826 Soluble
188 S G -0.2165 Soluble
189 G G 0.0402 Aggregation-prone
190 L G 0.0388 Aggregation-prone
191 Y G 0.3124 Aggregation-prone
192 S G 0.0000 Buried
193 L G 0.0000 Buried
194 S G 0.0000 Buried
195 S G 0.0000 Buried
196 V G 0.0000 Buried
197 V G 0.0000 Buried
198 T G -0.1617 Soluble
199 V G 0.0000 Buried
200 P G -0.7313 Soluble
201 S G -1.0756 Soluble
202 S G -0.8802 Soluble
203 S G -0.7951 Soluble
204 L G -0.9081 Soluble
205 G G -1.1593 Soluble
206 T G -1.1179 Soluble
207 K G -1.8901 Soluble
208 T G -1.2145 Soluble
209 Y G 0.0000 Buried
210 T G -1.4148 Soluble
211 C G 0.0000 Buried
212 N G -1.7446 Soluble
213 V G 0.0000 Buried
214 D G -1.9702 Soluble
215 H G 0.0000 Buried
216 K G -2.9010 Soluble
217 P G -1.8224 Soluble
218 S G -1.9548 Soluble
219 N G -2.7154 Soluble
220 T G -2.1584 Soluble
221 K G -2.7671 Soluble
222 V G -1.6461 Soluble
223 D G -2.8219 Soluble
224 K G -2.0522 Soluble
225 R G -2.1547 Soluble
226 V G -0.1684 Soluble
1 E F -1.7390 Soluble
2 I F 0.0000 Buried
3 V F 0.2908 Aggregation-prone
4 L F 0.0000 Buried
5 T F -0.6034 Soluble
6 Q F 0.0000 Buried
7 S F -0.7259 Soluble
8 P F -0.7589 Soluble
9 A F -0.5595 Soluble
10 T F -0.6595 Soluble
11 L F -0.5082 Soluble
12 S F -1.1166 Soluble
13 L F 0.0000 Buried
14 S F -1.7959 Soluble
15 P F -1.9702 Soluble
16 G F -2.2123 Soluble
17 E F -3.0884 Soluble
18 R F -3.0206 Soluble
19 A F 0.0000 Buried
20 T F -0.7736 Soluble
21 L F 0.0000 Buried
22 S F -0.9533 Soluble
23 C F 0.0000 Buried
24 R F -2.4748 Soluble
25 A F -1.5685 Soluble
26 S F -1.3891 Soluble
27 K F -2.5122 Soluble
28 G F -1.9094 Soluble
29 V F 0.0000 Buried
30 S F -0.9151 Soluble
31 T F -0.4363 Soluble
34 S F -0.3339 Soluble
35 G F -0.4458 Soluble
36 Y F -0.0517 Soluble
37 S F 0.0000 Buried
38 Y F -0.0964 Soluble
39 L F 0.0000 Buried
40 H F 0.0000 Buried
41 W F 0.0000 Buried
42 Y F 0.0000 Buried
43 Q F -1.1605 Soluble
44 Q F 0.0000 Buried
45 K F -1.7468 Soluble
46 P F -1.4191 Soluble
47 G F -1.4753 Soluble
48 Q F -2.1586 Soluble
49 A F -1.5081 Soluble
50 P F 0.0000 Buried
51 R F -2.0728 Soluble
52 L F 0.0000 Buried
53 L F 0.0000 Buried
54 I F 0.0000 Buried
55 Y F 0.5301 Aggregation-prone
56 L F 0.0000 Buried
57 A F 0.0000 Buried
65 S F 0.1383 Aggregation-prone
66 Y F 0.8790 Aggregation-prone
67 L F 0.6753 Aggregation-prone
68 E F -0.2357 Soluble
69 S F -0.3589 Soluble
70 G F -0.4899 Soluble
71 V F -0.3700 Soluble
72 P F -0.2699 Soluble
74 A F -0.2102 Soluble
75 R F -0.7976 Soluble
76 F F 0.0000 Buried
77 S F -0.1240 Soluble
78 G F -0.1274 Soluble
79 S F -0.6934 Soluble
80 G F -1.2166 Soluble
83 S F -1.2171 Soluble
84 G F -1.3694 Soluble
85 T F -2.0256 Soluble
86 D F -2.7258 Soluble
87 F F 0.0000 Buried
88 T F -0.9226 Soluble
89 L F 0.0000 Buried
90 T F -0.6042 Soluble
91 I F 0.0000 Buried
92 S F -1.8003 Soluble
93 S F -1.8297 Soluble
94 L F 0.0000 Buried
95 E F -2.1511 Soluble
96 P F -1.7662 Soluble
97 E F -2.3684 Soluble
98 D F 0.0000 Buried
99 F F -1.0023 Soluble
100 A F 0.0000 Buried
101 V F -0.7973 Soluble
102 Y F 0.0000 Buried
103 Y F 0.0000 Buried
104 C F 0.0000 Buried
105 Q F 0.0000 Buried
106 H F 0.0000 Buried
107 S F -0.3184 Soluble
108 R F -1.3837 Soluble
109 D F -0.8145 Soluble
114 L F 0.1377 Aggregation-prone
115 P F -0.3623 Soluble
116 L F 0.0000 Buried
117 T F -0.0605 Soluble
118 F F 0.0000 Buried
119 G F 0.0000 Buried
120 G F -0.8089 Soluble
121 G F -0.8865 Soluble
122 T F 0.0000 Buried
123 K F -1.6813 Soluble
124 V F 0.0000 Buried
125 E F -0.9676 Soluble
126 I F -0.9411 Soluble
127 K F -1.8579 Soluble
128 R F -1.6176 Soluble
129 T F -0.4702 Soluble
130 V F 0.0090 Aggregation-prone
131 A F -0.2472 Soluble
132 A F -0.1310 Soluble
133 P F 0.0000 Buried
134 S F -0.1644 Soluble
135 V F 0.0000 Buried
136 F F -0.0628 Soluble
137 I F 0.0000 Buried
138 F F 0.0000 Buried
139 P F -0.6519 Soluble
140 P F -0.9581 Soluble
141 S F -1.5696 Soluble
142 D F -3.0553 Soluble
143 E F -3.1586 Soluble
144 Q F 0.0000 Buried
145 L F -2.1790 Soluble
146 K F -2.7591 Soluble
147 S F -1.8011 Soluble
148 G F -1.2823 Soluble
149 T F -0.8545 Soluble
150 A F 0.0000 Buried
151 S F 0.0000 Buried
152 V F 0.0000 Buried
153 V F 0.0000 Buried
154 C F 0.0000 Buried
155 L F 0.0000 Buried
156 L F 0.0000 Buried
157 N F 0.0000 Buried
158 N F -0.9515 Soluble
159 F F 0.0000 Buried
160 Y F 0.0000 Buried
161 P F -1.8279 Soluble
162 R F -2.7013 Soluble
163 E F -3.1426 Soluble
164 A F -2.3542 Soluble
165 K F -2.5552 Soluble
166 V F -1.4576 Soluble
167 Q F -0.9084 Soluble
168 W F 0.0000 Buried
169 K F -0.6212 Soluble
170 V F 0.0000 Buried
171 D F -1.7559 Soluble
172 N F -1.3549 Soluble
173 A F -0.4390 Soluble
174 L F 0.2750 Aggregation-prone
175 Q F -0.6645 Soluble
176 S F -0.8041 Soluble
177 G F -1.3712 Soluble
178 N F -1.7503 Soluble
179 S F -1.6006 Soluble
180 Q F -1.6132 Soluble
181 E F -1.9518 Soluble
182 S F -1.0264 Soluble
183 V F -0.7971 Soluble
184 T F -0.9255 Soluble
185 E F -2.0102 Soluble
186 Q F -1.7790 Soluble
187 D F -1.7429 Soluble
188 S F -1.6437 Soluble
189 K F -2.1688 Soluble
190 D F -1.7288 Soluble
191 S F 0.0000 Buried
192 T F 0.0000 Buried
193 Y F 0.0000 Buried
194 S F 0.0000 Buried
195 L F 0.0000 Buried
196 S F 0.0000 Buried
197 S F 0.0000 Buried
198 T F -0.8318 Soluble
199 L F 0.0000 Buried
200 T F -0.5420 Soluble
201 L F -0.8257 Soluble
202 S F -1.0264 Soluble
203 K F -1.9222 Soluble
204 A F -1.8139 Soluble
205 D F -2.6663 Soluble
206 Y F 0.0000 Buried
207 E F -3.4989 Soluble
208 K F -3.5260 Soluble
209 H F -3.3195 Soluble
210 K F -3.4461 Soluble
211 V F -1.7750 Soluble
212 Y F 0.0000 Buried
213 A F 0.0000 Buried
214 C F 0.0000 Buried
215 E F -1.2166 Soluble
216 V F 0.0000 Buried
217 T F -1.3385 Soluble
218 H F 0.0000 Buried
219 Q F -1.7667 Soluble
220 G F -0.4306 Soluble
221 L F -0.2550 Soluble
222 S F -0.4561 Soluble
223 S F -0.4387 Soluble
224 P F -0.6167 Soluble
225 V F -0.0715 Soluble
226 T F -0.6790 Soluble
227 K F -0.9984 Soluble
228 S F -0.9273 Soluble
229 F F 0.0000 Buried
230 N F -2.5024 Soluble
231 R F -3.0866 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
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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 -0.7591 3.1491 CSV PDB
4.5 -0.8016 2.9563 CSV PDB
5.0 -0.8524 2.7606 CSV PDB
5.5 -0.9012 2.5776 CSV PDB
6.0 -0.936 2.4157 CSV PDB
6.5 -0.9467 2.273 CSV PDB
7.0 -0.9317 2.1435 CSV PDB
7.5 -0.899 2.0266 CSV PDB
8.0 -0.8566 1.9329 CSV PDB
8.5 -0.8076 1.8835 CSV PDB
9.0 -0.7528 1.8903 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH