Pembrolizumab / 5ggs

A4DAB205_5ggs_C_D | Source PDB: 5ggs | Chains: C, D | Done
100
Yes
10 Å
Yes
Avg A4D Score
-0.6771
Max Score
1.553
Min Score
-3.5279
Total Score
-295.9
Score CDR
-0.449
Score non-CDR
-0.7073

Calculation Parameters

Chain Sequence(s) QVQLVQSGVEVKKPGASVKVSCKASGYTFTNYYMYWVRQAPGQGLEWMGGINPSNGGTNFNEKFKNRVTLTTDSSTTTAYMELKSLQFDDTAVYYCARRDYRFDMGFDYWGQGTTVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPEIVLTQSPATLSLSPGERATLSCRASKGVSTSGYSYLHWYQQKPGQAPRLLIYLASYLESGVPARFSGSGSGTDFTLTISSLEPEDFAVYYCQHSRDLPLTFGGGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE input.pdb
Selected Chain(s) C (Heavy), D (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 -3.5279
Maximum Score 1.553
Average Score -0.6771
Total Score -295.8984

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

Index Residue Chain A4D Score Classification
1 Q C -1.4493 Soluble
2 V C -0.7234 Soluble
3 Q C -1.1624 Soluble
4 L C 0.0000 Buried
5 V C -0.1124 Soluble
6 Q C 0.0000 Buried
7 S C -0.2537 Soluble
8 G C 0.2462 Aggregation-prone
9 V C 1.5530 Aggregation-prone
11 E C 0.4277 Aggregation-prone
12 V C 0.2825 Aggregation-prone
13 K C -1.0225 Soluble
14 K C -1.8793 Soluble
15 P C -1.4603 Soluble
16 G C -1.3972 Soluble
17 A C -1.4582 Soluble
18 S C -1.8709 Soluble
19 V C 0.0000 Buried
20 K C -2.1216 Soluble
21 V C 0.0000 Buried
22 S C -0.6027 Soluble
23 C C 0.0000 Buried
24 K C -1.0472 Soluble
25 A C 0.0000 Buried
26 S C -0.9468 Soluble
27 G C -1.0262 Soluble
28 Y C -0.4792 Soluble
29 T C -0.2648 Soluble
30 F C 0.0000 Buried
35 T C -0.4288 Soluble
36 N C -0.7440 Soluble
37 Y C -0.1086 Soluble
38 Y C 0.1176 Aggregation-prone
39 M C 0.0000 Buried
40 Y C 0.0000 Buried
41 W C 0.0000 Buried
42 V C 0.0000 Buried
43 R C -0.5412 Soluble
44 Q C -0.7753 Soluble
45 A C -1.0903 Soluble
46 P C -1.0402 Soluble
47 G C -1.2247 Soluble
48 Q C -1.8086 Soluble
49 G C -1.2183 Soluble
50 L C 0.0000 Buried
51 E C -1.1016 Soluble
52 W C 0.0000 Buried
53 M C 0.0000 Buried
54 G C 0.0000 Buried
55 G C 0.0000 Buried
56 I C 0.0000 Buried
57 N C -0.6414 Soluble
58 P C 0.0000 Buried
59 S C -1.0118 Soluble
62 N C -1.6759 Soluble
63 G C -1.3063 Soluble
64 G C -0.9669 Soluble
65 T C -0.5255 Soluble
66 N C -0.6186 Soluble
67 F C -1.1879 Soluble
68 N C 0.0000 Buried
69 E C -3.2452 Soluble
70 K C -3.3022 Soluble
71 F C 0.0000 Buried
72 K C -3.4693 Soluble
74 N C -3.0614 Soluble
75 R C -2.3725 Soluble
76 V C 0.0000 Buried
77 T C -1.2530 Soluble
78 L C 0.0000 Buried
79 T C -0.3956 Soluble
80 T C -0.7279 Soluble
81 D C -0.9084 Soluble
82 S C -0.7107 Soluble
83 S C -0.5298 Soluble
84 T C -0.6523 Soluble
85 T C -0.7005 Soluble
86 T C 0.0000 Buried
87 A C 0.0000 Buried
88 Y C -0.5812 Soluble
89 M C 0.0000 Buried
90 E C -1.8970 Soluble
91 L C 0.0000 Buried
92 K C -2.5994 Soluble
93 S C -1.7646 Soluble
94 L C 0.0000 Buried
95 Q C -1.0977 Soluble
96 F C 0.3066 Aggregation-prone
97 D C -1.1139 Soluble
98 D C 0.0000 Buried
99 T C -0.2161 Soluble
100 A C 0.0000 Buried
101 V C 0.2946 Aggregation-prone
102 Y C 0.0000 Buried
103 Y C 0.0000 Buried
104 C C 0.0000 Buried
105 A C 0.0000 Buried
106 R C 0.0000 Buried
107 R C -0.0677 Soluble
108 D C -0.3414 Soluble
109 Y C -0.0733 Soluble
110 R C -1.2466 Soluble
111 F C -0.0325 Soluble
112 D C -0.0428 Soluble
113 M C 0.3286 Aggregation-prone
114 G C 0.0000 Buried
115 F C 0.0000 Buried
116 D C -0.2085 Soluble
117 Y C 0.1408 Aggregation-prone
118 W C -0.2322 Soluble
119 G C 0.0000 Buried
120 Q C -1.3486 Soluble
121 G C -0.5186 Soluble
122 T C 0.0000 Buried
123 T C 0.4252 Aggregation-prone
124 V C 0.0000 Buried
125 T C 0.0000 Buried
126 V C 0.0000 Buried
127 S C -0.5451 Soluble
128 S C -0.7402 Soluble
129 A C -0.7307 Soluble
130 S C -0.8670 Soluble
131 T C -0.8170 Soluble
132 K C -1.6764 Soluble
133 G C -1.6158 Soluble
134 P C -0.7362 Soluble
135 S C -0.3353 Soluble
136 V C 0.0000 Buried
137 F C 0.0000 Buried
138 P C -1.0027 Soluble
139 L C 0.0000 Buried
140 A C -0.8941 Soluble
141 P C 0.0000 Buried
142 S C -0.7739 Soluble
143 S C -0.7299 Soluble
144 K C -1.1003 Soluble
145 S C 0.0000 Buried
146 T C -0.6940 Soluble
147 S C -0.7031 Soluble
148 G C -0.8157 Soluble
149 G C -0.8860 Soluble
150 T C -0.5962 Soluble
151 A C 0.0000 Buried
152 A C 0.0000 Buried
153 L C 0.0000 Buried
154 G C 0.0000 Buried
155 C C 0.0000 Buried
156 L C 0.0000 Buried
157 V C 0.0000 Buried
158 K C 0.0000 Buried
159 D C -0.5184 Soluble
160 Y C 0.0000 Buried
161 F C 0.0000 Buried
162 P C 0.0000 Buried
163 E C -0.7259 Soluble
164 P C -0.9199 Soluble
165 V C -0.7764 Soluble
166 T C -0.6263 Soluble
167 V C -0.4330 Soluble
168 S C -0.4629 Soluble
169 W C 0.0000 Buried
170 N C -0.9017 Soluble
171 S C -0.7388 Soluble
172 G C -0.5337 Soluble
173 A C -0.2827 Soluble
174 L C -0.0566 Soluble
175 T C -0.1927 Soluble
176 S C -0.1893 Soluble
177 G C -0.2057 Soluble
178 V C 0.1709 Aggregation-prone
179 H C -0.3054 Soluble
180 T C 0.0032 Aggregation-prone
181 F C 0.0000 Buried
182 P C -0.4643 Soluble
183 A C 0.0109 Aggregation-prone
184 V C 0.4134 Aggregation-prone
185 L C 1.1793 Aggregation-prone
186 Q C 0.2786 Aggregation-prone
187 S C -0.0654 Soluble
188 S C -0.2009 Soluble
189 G C 0.0398 Aggregation-prone
190 L C -0.0337 Soluble
191 Y C 0.2590 Aggregation-prone
192 S C 0.0000 Buried
193 L C 0.0000 Buried
194 S C 0.0000 Buried
195 S C 0.0000 Buried
196 V C 0.0000 Buried
197 V C 0.0000 Buried
198 T C -0.1153 Soluble
199 V C 0.0000 Buried
200 P C -0.5451 Soluble
201 S C -0.6038 Soluble
202 S C -0.6232 Soluble
203 S C 0.0000 Buried
204 L C -0.8900 Soluble
205 G C -1.0543 Soluble
206 T C -0.8703 Soluble
207 Q C -1.5459 Soluble
208 T C -1.2309 Soluble
209 Y C 0.0000 Buried
210 I C -1.1561 Soluble
211 C C 0.0000 Buried
212 N C -1.4940 Soluble
213 V C 0.0000 Buried
214 N C -1.9833 Soluble
215 H C 0.0000 Buried
216 K C -2.8148 Soluble
217 P C -1.7731 Soluble
218 S C -1.9777 Soluble
219 N C -2.6771 Soluble
220 T C -2.1577 Soluble
221 K C -2.6411 Soluble
222 V C -1.3875 Soluble
223 D C -2.4667 Soluble
224 K C -1.8940 Soluble
225 K C -2.3881 Soluble
226 V C 0.0000 Buried
227 E C -2.4645 Soluble
228 P C -1.2125 Soluble
1 E D -1.7817 Soluble
2 I D -0.8434 Soluble
3 V D 0.4701 Aggregation-prone
4 L D 0.0000 Buried
5 T D -0.6247 Soluble
6 Q D -0.5900 Soluble
7 S D -0.5533 Soluble
8 P D -0.2351 Soluble
9 A D -0.2263 Soluble
10 T D -0.1379 Soluble
11 L D -0.0534 Soluble
12 S D -0.4989 Soluble
13 L D -1.0198 Soluble
14 S D -1.4301 Soluble
15 P D -1.7716 Soluble
16 G D -1.8774 Soluble
17 E D -2.4518 Soluble
18 R D -2.6054 Soluble
19 A D 0.0000 Buried
20 T D -0.6527 Soluble
21 L D 0.0000 Buried
22 S D -0.9219 Soluble
23 C D 0.0000 Buried
24 R D -2.4167 Soluble
25 A D -1.4317 Soluble
26 S D -1.2637 Soluble
27 K D -2.3389 Soluble
28 G D -1.7380 Soluble
29 V D 0.0000 Buried
30 S D -0.6041 Soluble
31 T D -0.3164 Soluble
34 S D -0.2707 Soluble
35 G D -0.3038 Soluble
36 Y D 0.2010 Aggregation-prone
37 S D 0.0000 Buried
38 Y D -0.2973 Soluble
39 L D 0.0000 Buried
40 H D 0.0000 Buried
41 W D 0.0000 Buried
42 Y D 0.0000 Buried
43 Q D -0.6617 Soluble
44 Q D 0.0000 Buried
45 K D -1.5523 Soluble
46 P D -1.3671 Soluble
47 G D -1.4574 Soluble
48 Q D -2.1180 Soluble
49 A D -1.2802 Soluble
50 P D 0.0000 Buried
51 R D -1.1615 Soluble
52 L D 0.0000 Buried
53 L D 0.0000 Buried
54 I D 0.0000 Buried
55 Y D 0.6464 Aggregation-prone
56 L D 0.0000 Buried
57 A D 0.0000 Buried
65 S D 0.2655 Aggregation-prone
66 Y D 1.0208 Aggregation-prone
67 L D 0.7725 Aggregation-prone
68 E D -0.0027 Soluble
69 S D -0.3282 Soluble
70 G D -0.5490 Soluble
71 V D 0.0000 Buried
72 P D -0.2911 Soluble
74 A D -0.1928 Soluble
75 R D -0.7044 Soluble
76 F D 0.0000 Buried
77 S D -0.1350 Soluble
78 G D -0.0861 Soluble
79 S D -0.7030 Soluble
80 G D -1.3166 Soluble
83 S D -1.1622 Soluble
84 G D -1.3883 Soluble
85 T D -2.1365 Soluble
86 D D -2.8465 Soluble
87 F D 0.0000 Buried
88 T D -0.9142 Soluble
89 L D 0.0000 Buried
90 T D -0.6310 Soluble
91 I D 0.0000 Buried
92 S D -1.3906 Soluble
93 S D -1.8368 Soluble
94 L D 0.0000 Buried
95 E D -2.1829 Soluble
96 P D -1.6597 Soluble
97 E D -2.3332 Soluble
98 D D 0.0000 Buried
99 F D -0.5966 Soluble
100 A D 0.0000 Buried
101 V D -0.0913 Soluble
102 Y D 0.0000 Buried
103 Y D 0.0000 Buried
104 C D 0.0000 Buried
105 Q D 0.0000 Buried
106 H D 0.0000 Buried
107 S D -0.8630 Soluble
108 R D -2.0384 Soluble
109 D D -2.0686 Soluble
114 L D -0.6735 Soluble
115 P D -0.9028 Soluble
116 L D 0.0000 Buried
117 T D -0.3437 Soluble
118 F D 0.0000 Buried
119 G D 0.0000 Buried
120 G D -0.7150 Soluble
121 G D -0.5897 Soluble
122 T D 0.0000 Buried
123 K D -0.4280 Soluble
124 V D 0.0000 Buried
125 E D 0.0000 Buried
126 I D -0.6894 Soluble
127 K D -1.5845 Soluble
128 R D -1.1391 Soluble
129 T D -0.0994 Soluble
130 V D 0.6152 Aggregation-prone
131 A D 0.1635 Aggregation-prone
132 A D 0.0021 Aggregation-prone
133 P D 0.0000 Buried
134 S D -0.1547 Soluble
135 V D 0.0000 Buried
136 F D 0.0000 Buried
137 I D 0.0000 Buried
138 F D 0.0000 Buried
139 P D -0.8518 Soluble
140 P D -0.7965 Soluble
141 S D -1.4443 Soluble
142 D D -2.7095 Soluble
143 E D -2.4395 Soluble
144 Q D 0.0000 Buried
145 L D -1.9482 Soluble
146 K D -2.6644 Soluble
147 S D -1.6820 Soluble
148 G D -1.3098 Soluble
149 T D -0.9614 Soluble
150 A D 0.0000 Buried
151 S D 0.0000 Buried
152 V D 0.0000 Buried
153 V D 0.0000 Buried
154 C D 0.0000 Buried
155 L D 0.0000 Buried
156 L D 0.0000 Buried
157 N D 0.0000 Buried
158 N D -0.7968 Soluble
159 F D 0.0000 Buried
160 Y D 0.0000 Buried
161 P D -1.5404 Soluble
162 R D -2.5883 Soluble
163 E D -3.0838 Soluble
164 A D -2.3623 Soluble
165 K D -2.5862 Soluble
166 V D 0.0000 Buried
167 Q D -0.9139 Soluble
168 W D 0.0000 Buried
169 K D -0.5882 Soluble
170 V D 0.0000 Buried
171 D D -1.7050 Soluble
172 N D -1.4447 Soluble
173 A D -0.2713 Soluble
174 L D 0.5389 Aggregation-prone
175 Q D -0.1983 Soluble
176 S D -0.5121 Soluble
177 G D -0.8923 Soluble
178 N D -0.8472 Soluble
179 S D -1.1612 Soluble
180 Q D -1.3640 Soluble
181 E D -2.0017 Soluble
182 S D -1.0877 Soluble
183 V D -0.8978 Soluble
184 T D -1.2248 Soluble
185 E D -2.2873 Soluble
186 Q D -1.8856 Soluble
187 D D -2.0578 Soluble
188 S D -1.7632 Soluble
189 K D -2.2937 Soluble
190 D D -1.7423 Soluble
191 S D -1.7802 Soluble
192 T D 0.0000 Buried
193 Y D 0.0000 Buried
194 S D 0.0000 Buried
195 L D 0.0000 Buried
196 S D 0.0000 Buried
197 S D 0.0000 Buried
198 T D -0.6593 Soluble
199 L D 0.0000 Buried
200 T D -0.4095 Soluble
201 L D -0.6266 Soluble
202 S D -0.9711 Soluble
203 K D -2.0024 Soluble
204 A D -1.7224 Soluble
205 D D -2.2376 Soluble
206 Y D 0.0000 Buried
207 E D -3.5279 Soluble
208 K D -3.4224 Soluble
209 H D -2.7289 Soluble
210 K D -2.8038 Soluble
211 V D -1.2002 Soluble
212 Y D 0.0000 Buried
213 A D 0.0000 Buried
214 C D 0.0000 Buried
215 E D -0.9207 Soluble
216 V D 0.0000 Buried
217 T D -1.3931 Soluble
218 H D 0.0000 Buried
219 Q D -1.5107 Soluble
220 G D -0.3364 Soluble
221 L D -0.2037 Soluble
222 S D -0.4624 Soluble
223 S D -0.4726 Soluble
224 P D -0.6987 Soluble
225 V D -0.1498 Soluble
226 T D -0.4948 Soluble
227 K D -0.6984 Soluble
228 S D -0.5382 Soluble
229 F D 0.0000 Buried
230 N D -1.7537 Soluble
231 R D -2.2476 Soluble
232 G D -2.2256 Soluble
233 E D -2.4797 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 -0.6519 3.0452 CSV PDB
4.5 -0.6945 2.8533 CSV PDB
5.0 -0.7453 2.659 CSV PDB
5.5 -0.7936 2.4781 CSV PDB
6.0 -0.8269 2.319 CSV PDB
6.5 -0.8355 2.1794 CSV PDB
7.0 -0.8191 2.0533 CSV PDB
7.5 -0.7858 1.9402 CSV PDB
8.0 -0.7431 1.85 CSV PDB
8.5 -0.694 1.8037 CSV PDB
9.0 -0.639 1.8133 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH