Pembrolizumab / 5b8c

A4DAB205_5b8c_K_J | Source PDB: 5b8c | Chains: K, J | Done
100
Yes
10 Å
Yes
Avg A4D Score
-0.556
Max Score
1.7304
Min Score
-3.5666
Total Score
-128.44
Score CDR
-0.5181
Score non-CDR
-0.5668

Calculation Parameters

Chain Sequence(s) QVQLVQSGVEVKKPGASVKVSCKASGYTFTNYYMYWVRQAPGQGLEWMGGINPSNGGTNFNEKFKNRVTLTTDSSTTTAYMELKSLQFDDTAVYYCARRDYRFDMGFDYWGQGTTVTVSSEIVLTQSPATLSLSPGERATLSCRASKGVSTSGYSYLHWYQQKPGQAPRLLIYLASYLESGVPARFSGSGSGTDFTLTISSLEPEDFAVYYCQHSRDLPLTFGGGTKVEIK input.pdb
Selected Chain(s) K (Heavy), J (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 -3.5666
Maximum Score 1.7304
Average Score -0.556
Total Score -128.4434

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

Index Residue Chain A4D Score Classification
1 Q K -1.4633 Soluble
2 V K -0.8406 Soluble
3 Q K -1.3830 Soluble
4 L K 0.0000 Buried
5 V K -0.1086 Soluble
6 Q K 0.0000 Buried
7 S K -0.3001 Soluble
8 G K 0.2462 Aggregation-prone
9 V K 1.7304 Aggregation-prone
11 E K 0.8779 Aggregation-prone
12 V K 1.3621 Aggregation-prone
13 K K -0.4979 Soluble
14 K K -1.6631 Soluble
15 P K -1.2214 Soluble
16 G K -1.1803 Soluble
17 A K -1.2371 Soluble
18 S K -1.3893 Soluble
19 V K 0.0000 Buried
20 K K -1.9114 Soluble
21 V K 0.0000 Buried
22 S K -0.5707 Soluble
23 C K 0.0000 Buried
24 K K -1.2958 Soluble
25 A K 0.0000 Buried
26 S K -0.8885 Soluble
27 G K -0.8248 Soluble
28 Y K -0.2909 Soluble
29 T K -0.0799 Soluble
30 F K 0.0000 Buried
35 T K -0.3118 Soluble
36 N K -0.4833 Soluble
37 Y K -0.0963 Soluble
38 Y K -0.0586 Soluble
39 M K 0.0000 Buried
40 Y K 0.0154 Aggregation-prone
41 W K 0.0000 Buried
42 V K 0.0000 Buried
43 R K 0.0000 Buried
44 Q K -0.6004 Soluble
45 A K -0.9978 Soluble
46 P K -0.8579 Soluble
47 G K -1.2162 Soluble
48 Q K -1.7261 Soluble
49 G K -1.1043 Soluble
50 L K 0.0000 Buried
51 E K -0.6684 Soluble
52 W K 0.0000 Buried
53 M K 0.0000 Buried
54 G K 0.0000 Buried
55 G K 0.0000 Buried
56 I K 0.0000 Buried
57 N K -0.8841 Soluble
58 P K 0.0000 Buried
59 S K -1.0298 Soluble
62 N K -1.7304 Soluble
63 G K -1.3520 Soluble
64 G K -1.2351 Soluble
65 T K -1.0154 Soluble
66 N K -1.5839 Soluble
67 F K -1.6611 Soluble
68 N K -2.0254 Soluble
69 E K -3.5033 Soluble
70 K K -3.2775 Soluble
71 F K 0.0000 Buried
72 K K -3.5666 Soluble
74 N K -2.7254 Soluble
75 R K 0.0000 Buried
76 V K 0.0000 Buried
77 T K -0.8020 Soluble
78 L K 0.0000 Buried
79 T K -0.2831 Soluble
80 T K -0.7773 Soluble
81 D K -1.0028 Soluble
82 S K -0.7071 Soluble
83 S K -0.5514 Soluble
84 T K -0.7208 Soluble
85 T K -0.7829 Soluble
86 T K 0.0000 Buried
87 A K 0.0000 Buried
88 Y K -0.4100 Soluble
89 M K 0.0000 Buried
90 E K -1.1248 Soluble
91 L K 0.0000 Buried
92 K K -1.4174 Soluble
93 S K -1.2536 Soluble
94 L K 0.0000 Buried
95 Q K -0.9156 Soluble
96 F K 0.3254 Aggregation-prone
97 D K -1.0717 Soluble
98 D K 0.0000 Buried
99 T K -0.0620 Soluble
100 A K 0.0000 Buried
101 V K 0.2044 Aggregation-prone
102 Y K 0.0000 Buried
103 Y K 0.0000 Buried
104 C K 0.0000 Buried
105 A K 0.0000 Buried
106 R K 0.0000 Buried
107 R K -0.0725 Soluble
108 D K -0.3746 Soluble
109 Y K -0.1870 Soluble
110 R K -1.3265 Soluble
111 F K -0.1926 Soluble
112 D K 0.0000 Buried
113 M K 0.3804 Aggregation-prone
114 G K 0.0000 Buried
115 F K 0.0000 Buried
116 D K -0.3741 Soluble
117 Y K 0.0147 Aggregation-prone
118 W K -0.2326 Soluble
119 G K 0.0000 Buried
120 Q K -1.2520 Soluble
121 G K -0.3797 Soluble
122 T K 0.0000 Buried
123 T K 0.5939 Aggregation-prone
124 V K 0.0000 Buried
125 T K 0.4461 Aggregation-prone
126 V K 0.0000 Buried
127 S K -0.2266 Soluble
128 S K -0.4692 Soluble
1 E J -2.0096 Soluble
2 I J 0.0000 Buried
3 V J 0.6940 Aggregation-prone
4 L J 0.0000 Buried
5 T J -0.3882 Soluble
6 Q J 0.0000 Buried
7 S J -0.5481 Soluble
8 P J -0.4372 Soluble
9 A J -0.4187 Soluble
10 T J -0.4446 Soluble
11 L J -0.3770 Soluble
12 S J -0.4659 Soluble
13 L J -0.5929 Soluble
14 S J -0.9150 Soluble
15 P J -1.4210 Soluble
16 G J -1.8773 Soluble
17 E J -2.5261 Soluble
18 R J -2.7501 Soluble
19 A J 0.0000 Buried
20 T J -0.5142 Soluble
21 L J 0.0000 Buried
22 S J -0.7473 Soluble
23 C J 0.0000 Buried
24 R J -1.7223 Soluble
25 A J 0.0000 Buried
26 S J -1.1341 Soluble
27 K J -2.3546 Soluble
28 G J -1.8214 Soluble
29 V J 0.0000 Buried
30 S J -0.7618 Soluble
31 T J -0.4561 Soluble
34 S J -0.2799 Soluble
35 G J -0.2843 Soluble
36 Y J 0.1479 Aggregation-prone
37 S J -0.2431 Soluble
38 Y J -0.3983 Soluble
39 L J 0.0000 Buried
40 H J 0.0000 Buried
41 W J 0.0000 Buried
42 Y J 0.0000 Buried
43 Q J 0.0000 Buried
44 Q J -1.2163 Soluble
45 K J -1.5385 Soluble
46 P J -0.9574 Soluble
47 G J -1.3510 Soluble
48 Q J -1.9917 Soluble
49 A J -1.4125 Soluble
50 P J 0.0000 Buried
51 R J -1.9669 Soluble
52 L J 0.0000 Buried
53 L J 0.0000 Buried
54 I J 0.0000 Buried
55 Y J 0.5967 Aggregation-prone
56 L J 0.0000 Buried
57 A J 0.0000 Buried
65 S J 0.1727 Aggregation-prone
66 Y J 0.8586 Aggregation-prone
67 L J 0.6600 Aggregation-prone
68 E J -0.2343 Soluble
69 S J -0.3801 Soluble
70 G J -0.5719 Soluble
71 V J 0.0000 Buried
72 P J -0.3159 Soluble
74 A J -0.2022 Soluble
75 R J -0.6724 Soluble
76 F J 0.0000 Buried
77 S J -0.1826 Soluble
78 G J -0.1272 Soluble
79 S J -0.6328 Soluble
80 G J -1.0803 Soluble
83 S J -0.9744 Soluble
84 G J -1.1940 Soluble
85 T J -1.5945 Soluble
86 D J -2.1169 Soluble
87 F J 0.0000 Buried
88 T J -0.7081 Soluble
89 L J 0.0000 Buried
90 T J -0.6193 Soluble
91 I J 0.0000 Buried
92 S J -1.3961 Soluble
93 S J -1.7814 Soluble
94 L J 0.0000 Buried
95 E J -2.0967 Soluble
96 P J -1.1780 Soluble
97 E J -1.7989 Soluble
98 D J 0.0000 Buried
99 F J -0.6289 Soluble
100 A J 0.0000 Buried
101 V J -0.6197 Soluble
102 Y J 0.0000 Buried
103 Y J 0.0000 Buried
104 C J 0.0000 Buried
105 Q J 0.0000 Buried
106 H J 0.0000 Buried
107 S J -1.0662 Soluble
108 R J -2.5832 Soluble
109 D J -2.3838 Soluble
114 L J -1.1227 Soluble
115 P J -1.1622 Soluble
116 L J 0.0000 Buried
117 T J -0.3008 Soluble
118 F J 0.0000 Buried
119 G J 0.0000 Buried
120 G J -0.7284 Soluble
121 G J -0.7288 Soluble
122 T J 0.0000 Buried
123 K J -1.0978 Soluble
124 V J 0.0000 Buried
125 E J -0.8269 Soluble
126 I J 0.5034 Aggregation-prone
127 K J -1.0151 Soluble

3D Structure — colored by A4D score

Sequence - click residue to focus in viewer  |  colored by A4D score
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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
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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 -0.547 3.2115 CSV PDB
4.5 -0.5786 3.0214 CSV PDB
5.0 -0.6169 2.8276 CSV PDB
5.5 -0.6542 2.6459 CSV PDB
6.0 -0.6805 2.4842 CSV PDB
6.5 -0.6883 2.3397 CSV PDB
7.0 -0.6772 2.2069 CSV PDB
7.5 -0.6524 2.0855 CSV PDB
8.0 -0.6191 1.9848 CSV PDB
8.5 -0.5803 1.9256 CSV PDB
9.0 -0.5374 1.922 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH