Pembrolizumab / 5jxe

A4DAB205_5jxe_D_C | Source PDB: 5jxe | Chains: D, C | Done
100
Yes
10 Å
Yes
Avg A4D Score
-0.6562
Max Score
1.8446
Min Score
-3.8488
Total Score
-270.37
Score CDR
-0.4539
Score non-CDR
-0.6848

Calculation Parameters

Chain Sequence(s) QVQLVQSGVEVKKPGASVKVSCKASGYTFTNYYMYWVRQAPGQGLEWMGGINPSNGGTNFNEKFKNRVTLTTDSSTTTAYMELKSLQFDDTAVYYCARRDYRFDMGFDYWGQGTTVTVSSASTKGPSVFPLAPLGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVTCNVDHKPSNTKVDKRVEIVLTQSPATLSLSPGERATLSCRASKGVSTSGYSYLHWYQQKPGQAPRLLIYLASYLESGVPARFSGSGSGTDFTLTISSLEPEDFAVYYCQHSRDLPLTFGGGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNR input.pdb
Selected Chain(s) D (Heavy), C (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 -3.8488
Maximum Score 1.8446
Average Score -0.6562
Total Score -270.3709

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

Index Residue Chain A4D Score Classification
1 Q D -1.4845 Soluble
2 V D -0.9208 Soluble
3 Q D -1.1573 Soluble
4 L D 0.0000 Buried
5 V D 0.0509 Aggregation-prone
6 Q D 0.0000 Buried
7 S D -0.1680 Soluble
8 G D 0.3403 Aggregation-prone
9 V D 1.5935 Aggregation-prone
11 E D 0.5801 Aggregation-prone
12 V D 0.6632 Aggregation-prone
13 K D -0.9352 Soluble
14 K D -1.8368 Soluble
15 P D -1.3419 Soluble
16 G D -1.3693 Soluble
17 A D -1.4727 Soluble
18 S D -1.8187 Soluble
19 V D 0.0000 Buried
20 K D -1.8811 Soluble
21 V D 0.0000 Buried
22 S D -0.4612 Soluble
23 C D 0.0000 Buried
24 K D -0.7061 Soluble
25 A D 0.0000 Buried
26 S D -0.7694 Soluble
27 G D -1.0135 Soluble
28 Y D -0.3943 Soluble
29 T D -0.0971 Soluble
30 F D -0.1294 Soluble
35 T D -0.2110 Soluble
36 N D -0.4358 Soluble
37 Y D 0.1103 Aggregation-prone
38 Y D 0.1952 Aggregation-prone
39 M D 0.0000 Buried
40 Y D 0.0000 Buried
41 W D 0.0000 Buried
42 V D 0.0000 Buried
43 R D 0.0000 Buried
44 Q D -0.6213 Soluble
45 A D -1.0451 Soluble
46 P D -1.0545 Soluble
47 G D -1.2583 Soluble
48 Q D -1.7550 Soluble
49 G D -1.1780 Soluble
50 L D 0.0000 Buried
51 E D -0.5924 Soluble
52 W D 0.0000 Buried
53 M D 0.0000 Buried
54 G D 0.0000 Buried
55 G D 0.0000 Buried
56 I D 0.0000 Buried
57 N D -0.6726 Soluble
58 P D 0.0000 Buried
59 S D -1.0385 Soluble
62 N D -1.6523 Soluble
63 G D -1.2799 Soluble
64 G D -1.1406 Soluble
65 T D -0.9355 Soluble
66 N D -1.4665 Soluble
67 F D -1.4212 Soluble
68 N D -1.9638 Soluble
69 E D -3.1962 Soluble
70 K D -3.0632 Soluble
71 F D 0.0000 Buried
72 K D -2.8229 Soluble
74 N D -2.5463 Soluble
75 R D -2.2860 Soluble
76 V D 0.0000 Buried
77 T D -1.1101 Soluble
78 L D 0.0000 Buried
79 T D -0.6137 Soluble
80 T D -0.9441 Soluble
81 D D -1.3425 Soluble
82 S D -1.0845 Soluble
83 S D -0.6924 Soluble
84 T D -0.6684 Soluble
85 T D -0.7132 Soluble
86 T D 0.0000 Buried
87 A D 0.0000 Buried
88 Y D -0.5703 Soluble
89 M D 0.0000 Buried
90 E D -1.8139 Soluble
91 L D 0.0000 Buried
92 K D -2.3945 Soluble
93 S D -1.6822 Soluble
94 L D 0.0000 Buried
95 Q D -1.0931 Soluble
96 F D 0.2739 Aggregation-prone
97 D D -1.1276 Soluble
98 D D 0.0000 Buried
99 T D -0.1977 Soluble
100 A D 0.0000 Buried
101 V D 0.2928 Aggregation-prone
102 Y D 0.0000 Buried
103 Y D 0.0000 Buried
104 C D 0.0000 Buried
105 A D 0.0000 Buried
106 R D 0.0000 Buried
107 R D 0.0460 Aggregation-prone
108 D D 0.0000 Buried
109 Y D 0.1152 Aggregation-prone
110 R D -1.1325 Soluble
111 F D 0.0214 Aggregation-prone
112 D D 0.0000 Buried
113 M D 0.5139 Aggregation-prone
114 G D 0.0000 Buried
115 F D 0.0000 Buried
116 D D -0.3396 Soluble
117 Y D -0.0644 Soluble
118 W D 0.0000 Buried
119 G D 0.0000 Buried
120 Q D -1.3320 Soluble
121 G D -0.4983 Soluble
122 T D 0.0000 Buried
123 T D 0.6014 Aggregation-prone
124 V D 0.0000 Buried
125 T D 0.1586 Aggregation-prone
126 V D 0.0000 Buried
127 S D 0.0000 Buried
128 S D -0.6074 Soluble
129 A D -0.6083 Soluble
130 S D -0.6765 Soluble
131 T D -0.7643 Soluble
132 K D -1.2963 Soluble
133 G D -1.4428 Soluble
134 P D -0.6909 Soluble
135 S D -0.3337 Soluble
136 V D 0.0000 Buried
137 F D -0.3764 Soluble
138 P D -0.1686 Soluble
139 L D 0.0000 Buried
140 A D 0.6335 Aggregation-prone
141 P D 0.1390 Aggregation-prone
142 L D 1.3271 Aggregation-prone
143 G D 0.0000 Buried
144 C D 0.0000 Buried
145 L D 0.0000 Buried
146 V D 0.0000 Buried
147 K D 0.0000 Buried
148 D D -0.4977 Soluble
149 Y D 0.0000 Buried
150 F D 0.0000 Buried
151 P D -0.7069 Soluble
152 E D -1.1659 Soluble
153 P D -1.2067 Soluble
154 V D -0.9859 Soluble
155 T D -0.7980 Soluble
156 V D -0.2731 Soluble
157 S D -0.6779 Soluble
158 W D 0.0000 Buried
159 N D -1.5263 Soluble
160 S D -1.0143 Soluble
161 G D -0.7237 Soluble
162 A D -0.3840 Soluble
163 L D 0.0809 Aggregation-prone
164 T D -0.2356 Soluble
165 S D 0.0571 Aggregation-prone
166 G D -0.1359 Soluble
167 V D 0.3139 Aggregation-prone
168 H D -0.3044 Soluble
169 T D 0.0267 Aggregation-prone
170 F D 0.0000 Buried
171 P D -0.3516 Soluble
172 A D -0.0124 Soluble
173 V D 0.1369 Aggregation-prone
174 L D 0.7451 Aggregation-prone
175 Q D 0.0003 Aggregation-prone
176 S D -0.1424 Soluble
177 S D -0.2752 Soluble
178 G D 0.1737 Aggregation-prone
179 L D -0.1499 Soluble
180 Y D 0.0000 Buried
181 S D -0.0299 Soluble
182 L D 0.0000 Buried
183 S D 0.0000 Buried
184 S D 0.0000 Buried
185 V D 0.0000 Buried
186 V D 0.0000 Buried
187 T D 0.8657 Aggregation-prone
188 V D 1.8446 Aggregation-prone
189 T D -1.0965 Soluble
190 C D 0.0000 Buried
191 N D -1.8780 Soluble
192 V D 0.0000 Buried
193 D D -2.4348 Soluble
194 H D 0.0000 Buried
195 K D -2.9587 Soluble
196 P D -1.7855 Soluble
197 S D -1.9278 Soluble
198 N D -2.6792 Soluble
199 T D -2.1958 Soluble
200 K D -2.8805 Soluble
201 V D -1.6849 Soluble
202 D D -2.8946 Soluble
203 K D -1.7899 Soluble
204 R D -1.7045 Soluble
205 V D 0.9148 Aggregation-prone
1 E C -1.7915 Soluble
2 I C 0.0000 Buried
3 V C 0.6099 Aggregation-prone
4 L C 0.0000 Buried
5 T C -0.5203 Soluble
6 Q C 0.0000 Buried
7 S C -0.6597 Soluble
8 P C -0.4226 Soluble
9 A C -0.2931 Soluble
10 T C -0.3119 Soluble
11 L C -0.2775 Soluble
12 S C -0.8595 Soluble
13 L C 0.0000 Buried
14 S C -1.6791 Soluble
15 P C -2.0229 Soluble
16 G C -2.3167 Soluble
17 E C -3.2934 Soluble
18 R C -3.1658 Soluble
19 A C -1.4451 Soluble
20 T C -0.5102 Soluble
21 L C 0.0000 Buried
22 S C -0.7331 Soluble
23 C C 0.0000 Buried
24 R C -2.1584 Soluble
25 A C -1.2446 Soluble
26 S C -1.2356 Soluble
27 K C -2.2902 Soluble
28 G C -1.6754 Soluble
29 V C 0.0000 Buried
30 S C -0.6602 Soluble
31 T C -0.3486 Soluble
34 S C -0.3123 Soluble
35 G C -0.3527 Soluble
36 Y C 0.0872 Aggregation-prone
37 S C 0.0000 Buried
38 Y C -0.1936 Soluble
39 L C 0.0000 Buried
40 H C 0.0000 Buried
41 W C 0.0000 Buried
42 Y C 0.0000 Buried
43 Q C 0.0000 Buried
44 Q C 0.0000 Buried
45 K C -2.0528 Soluble
46 P C -1.5843 Soluble
47 G C -1.5562 Soluble
48 Q C -2.3843 Soluble
49 A C -1.6105 Soluble
50 P C 0.0000 Buried
51 R C -2.0525 Soluble
52 L C 0.0000 Buried
53 L C 0.0000 Buried
54 I C 0.0000 Buried
55 Y C 0.5413 Aggregation-prone
56 L C 0.0000 Buried
57 A C 0.0000 Buried
65 S C 0.1542 Aggregation-prone
66 Y C 0.8692 Aggregation-prone
67 L C 0.8569 Aggregation-prone
68 E C -0.1938 Soluble
69 S C -0.3285 Soluble
70 G C -0.4826 Soluble
71 V C -0.3329 Soluble
72 P C -0.2082 Soluble
74 A C -0.0990 Soluble
75 R C -0.7593 Soluble
76 F C 0.0000 Buried
77 S C -0.1232 Soluble
78 G C -0.1221 Soluble
79 S C -0.5271 Soluble
80 G C -0.9363 Soluble
83 S C -0.8102 Soluble
84 G C -0.9769 Soluble
85 T C -1.5423 Soluble
86 D C -1.6631 Soluble
87 F C 0.0000 Buried
88 T C -0.6625 Soluble
89 L C 0.0000 Buried
90 T C -0.6076 Soluble
91 I C 0.0000 Buried
92 S C -1.7446 Soluble
93 S C -1.9184 Soluble
94 L C 0.0000 Buried
95 E C -2.5217 Soluble
96 P C -1.7143 Soluble
97 E C -2.3953 Soluble
98 D C 0.0000 Buried
99 F C -0.7669 Soluble
100 A C 0.0000 Buried
101 V C -0.2621 Soluble
102 Y C 0.0000 Buried
103 Y C 0.0000 Buried
104 C C 0.0000 Buried
105 Q C 0.0000 Buried
106 H C 0.0000 Buried
107 S C -0.8932 Soluble
108 R C -1.9191 Soluble
109 D C -2.2603 Soluble
114 L C -1.2520 Soluble
115 P C -1.4680 Soluble
116 L C 0.0000 Buried
117 T C -0.2276 Soluble
118 F C 0.0000 Buried
119 G C 0.0000 Buried
120 G C -0.5995 Soluble
121 G C -0.5804 Soluble
122 T C 0.0000 Buried
123 K C -0.4335 Soluble
124 V C 0.0000 Buried
125 E C 0.0000 Buried
126 I C -0.5991 Soluble
127 K C -1.2062 Soluble
128 R C -0.7806 Soluble
129 T C 0.2990 Aggregation-prone
130 V C 1.2347 Aggregation-prone
131 A C 0.5471 Aggregation-prone
132 A C 0.1242 Aggregation-prone
133 P C 0.0000 Buried
134 S C -0.0880 Soluble
135 V C 0.0000 Buried
136 F C 0.4241 Aggregation-prone
137 I C 0.0000 Buried
138 F C 0.0000 Buried
139 P C -0.5778 Soluble
140 P C -0.6807 Soluble
141 S C -1.1896 Soluble
142 D C -2.6068 Soluble
143 E C -2.3471 Soluble
144 Q C 0.0000 Buried
145 L C -2.1210 Soluble
146 K C -2.6656 Soluble
147 S C -1.4221 Soluble
148 G C -1.3806 Soluble
149 T C -0.9265 Soluble
150 A C 0.0000 Buried
151 S C 0.0000 Buried
152 V C 0.0000 Buried
153 V C 0.0000 Buried
154 C C 0.0000 Buried
155 L C 0.0000 Buried
156 L C 0.0000 Buried
157 N C 0.0000 Buried
158 N C -1.0794 Soluble
159 F C 0.0000 Buried
160 Y C 0.0000 Buried
161 P C -1.1245 Soluble
162 R C -2.0026 Soluble
163 E C -2.7941 Soluble
164 A C -2.0883 Soluble
165 K C -2.3790 Soluble
166 V C -1.2398 Soluble
167 Q C -0.9355 Soluble
168 W C 0.0000 Buried
169 K C -0.7857 Soluble
170 V C 0.0000 Buried
171 D C -1.7083 Soluble
172 N C -1.3828 Soluble
173 A C -0.4240 Soluble
174 L C 0.5316 Aggregation-prone
175 Q C -0.3947 Soluble
176 S C -0.5923 Soluble
177 G C -0.9706 Soluble
178 N C -1.1956 Soluble
179 S C -1.5579 Soluble
180 Q C -1.9028 Soluble
181 E C -1.9065 Soluble
182 S C -0.9370 Soluble
183 V C -0.4933 Soluble
184 T C -0.9106 Soluble
185 E C -2.0073 Soluble
186 Q C -1.8779 Soluble
187 D C -2.1690 Soluble
188 S C -1.9292 Soluble
189 K C -2.7212 Soluble
190 D C -2.6971 Soluble
191 S C -2.0767 Soluble
192 T C 0.0000 Buried
193 Y C 0.0000 Buried
194 S C 0.0000 Buried
195 L C -0.4179 Soluble
196 S C 0.0000 Buried
197 S C 0.0000 Buried
198 T C -0.8432 Soluble
199 L C 0.0000 Buried
200 T C -0.3972 Soluble
201 L C -0.6548 Soluble
202 S C -1.0600 Soluble
203 K C -2.1538 Soluble
204 A C -1.9493 Soluble
205 D C -2.5207 Soluble
206 Y C 0.0000 Buried
207 E C -3.8488 Soluble
208 K C -3.5689 Soluble
209 H C -3.1457 Soluble
210 K C -3.2119 Soluble
211 V C -1.5832 Soluble
212 Y C 0.0000 Buried
213 A C -0.5160 Soluble
214 C C 0.0000 Buried
215 E C -0.7420 Soluble
216 V C 0.0000 Buried
217 T C -1.0981 Soluble
218 H C 0.0000 Buried
219 Q C -1.2106 Soluble
220 G C -0.0283 Soluble
221 L C 0.0776 Aggregation-prone
222 S C -0.2878 Soluble
223 S C -0.2778 Soluble
224 P C -0.2586 Soluble
225 V C 0.3540 Aggregation-prone
226 T C -0.1867 Soluble
227 K C -0.4438 Soluble
228 S C -0.3478 Soluble
229 F C -0.5576 Soluble
230 N C -1.9821 Soluble
231 R C -2.9000 Soluble

3D Structure — colored by A4D score

Sequence - click residue to focus in viewer  |  colored by A4D score
Load structure to view sequence…
Downloads
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
Load structure at specific pH condition
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 -0.6447 3.107 CSV PDB
4.5 -0.6855 2.9151 CSV PDB
5.0 -0.7354 2.7205 CSV PDB
5.5 -0.7839 2.687 CSV PDB
6.0 -0.8194 2.687 CSV PDB
6.5 -0.8326 2.687 CSV PDB
7.0 -0.822 2.687 CSV PDB
7.5 -0.7945 2.687 CSV PDB
8.0 -0.7577 2.687 CSV PDB
8.5 -0.7147 2.687 CSV PDB
9.0 -0.666 2.687 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH