Nimotuzumab / 3gkw

A4DAB179_3gkw_H_L | Source PDB: 3gkw | Chains: H, L | Done
100
Yes
10 Å
Yes
Avg A4D Score
-0.7451
Max Score
1.5575
Min Score
-3.58
Total Score
-298.77
Score CDR
-0.5245
Score non-CDR
-0.7801

Calculation Parameters

Chain Sequence(s) QSGAEVKKPGSSVKVSCKASGYTFTNYYIYWVRQAPGQGLEWIGGINPTSGGSNFNEKFKTRVTITADESSTTAYMELSSLRSEDTAFYFCTRQGLWFDSDGRGFDFWGQGTTVTVSSASTKGPSVFPLAPAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPQTYICNVNHKPSNTKVDKKVPDIQMTQSPSSLSASVGDRVTITCRSSQNIVHSNGNTYLDWYQQTPGKAPKLLIYKVSNRFSGVPSRFSGSGSGTDFTFTISSLQPEDIATYYCFQYSHVPWTFGQGTKLQITREVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYCEVTHQGLSSPVTK input.pdb
Selected Chain(s) H (Heavy), L (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 -3.58
Maximum Score 1.5575
Average Score -0.7451
Total Score -298.7732

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

Index Residue Chain A4D Score Classification
6 Q H -1.6879 Soluble
7 S H -1.2457 Soluble
8 G H -1.1779 Soluble
9 A H -1.1388 Soluble
11 E H -1.3656 Soluble
12 V H -1.0192 Soluble
13 K H -1.7267 Soluble
14 K H -2.4209 Soluble
15 P H -2.1020 Soluble
16 G H -1.5334 Soluble
17 S H -1.2280 Soluble
18 S H -1.2892 Soluble
19 V H 0.0000 Buried
20 K H -1.9319 Soluble
21 V H 0.0000 Buried
22 S H -0.9801 Soluble
23 C H 0.0000 Buried
24 K H -1.9421 Soluble
25 A H -0.9680 Soluble
26 S H -0.5253 Soluble
27 G H -0.2483 Soluble
28 Y H 1.0154 Aggregation-prone
29 T H 0.0000 Buried
30 F H 0.0000 Buried
35 T H 0.0420 Aggregation-prone
36 N H 0.0000 Buried
37 Y H 0.0000 Buried
38 Y H 0.0000 Buried
39 I H 0.0000 Buried
40 Y H 0.0000 Buried
41 W H 0.0000 Buried
42 V H 0.0000 Buried
43 R H 0.0000 Buried
44 Q H -0.6501 Soluble
45 A H -1.0589 Soluble
46 P H -1.0686 Soluble
47 G H -1.2130 Soluble
48 Q H -1.9598 Soluble
49 G H -1.4650 Soluble
50 L H 0.0000 Buried
51 E H -0.7467 Soluble
52 W H 0.0000 Buried
53 I H 0.0000 Buried
54 G H 0.0000 Buried
55 G H 0.0000 Buried
56 I H 0.0000 Buried
57 N H -0.5693 Soluble
58 P H 0.0000 Buried
59 T H -0.6617 Soluble
62 S H -0.6922 Soluble
63 G H -1.1679 Soluble
64 G H -0.8841 Soluble
65 S H -0.5308 Soluble
66 N H -0.7169 Soluble
67 F H -1.0912 Soluble
68 N H -2.1571 Soluble
69 E H -3.5800 Soluble
70 K H -3.0982 Soluble
71 F H 0.0000 Buried
72 K H -2.9252 Soluble
74 T H -1.4614 Soluble
75 R H 0.0000 Buried
76 V H 0.0000 Buried
77 T H -0.6668 Soluble
78 I H 0.0000 Buried
79 T H -0.5985 Soluble
80 A H -1.2259 Soluble
81 D H -2.1114 Soluble
82 E H -2.5828 Soluble
83 S H -1.5194 Soluble
84 S H -1.4318 Soluble
85 T H -1.5637 Soluble
86 T H 0.0000 Buried
87 A H 0.0000 Buried
88 Y H -0.6639 Soluble
89 M H 0.0000 Buried
90 E H -1.2599 Soluble
91 L H 0.0000 Buried
92 S H -0.8499 Soluble
93 S H -1.0244 Soluble
94 L H 0.0000 Buried
95 R H -2.5946 Soluble
96 S H -2.1825 Soluble
97 E H -2.4125 Soluble
98 D H 0.0000 Buried
99 T H -0.9899 Soluble
100 A H 0.0000 Buried
101 F H 0.0903 Aggregation-prone
102 Y H 0.0000 Buried
103 F H 0.0000 Buried
104 C H 0.0000 Buried
105 T H 0.0000 Buried
106 R H -0.7055 Soluble
107 Q H 0.0000 Buried
108 G H 0.2016 Aggregation-prone
109 L H 1.1210 Aggregation-prone
110 W H 1.5575 Aggregation-prone
111 F H 0.7380 Aggregation-prone
111A D H -0.6441 Soluble
112B S H -0.8386 Soluble
112A D H -1.3074 Soluble
112 G H -1.7997 Soluble
113 R H -2.5349 Soluble
114 G H -1.6252 Soluble
115 F H 0.0000 Buried
116 D H -1.8754 Soluble
117 F H 0.0000 Buried
118 W H -0.8354 Soluble
119 G H -1.3452 Soluble
120 Q H -1.4950 Soluble
121 G H 0.0000 Buried
122 T H -0.7365 Soluble
123 T H -0.4231 Soluble
124 V H 0.0000 Buried
125 T H -1.0847 Soluble
126 V H 0.0000 Buried
127 S H -1.1649 Soluble
128 S H -0.9699 Soluble
129 A H -0.6360 Soluble
130 S H -0.7801 Soluble
131 T H -0.9653 Soluble
132 K H -1.6561 Soluble
133 G H -1.6799 Soluble
134 P H 0.0000 Buried
135 S H -0.5216 Soluble
136 V H 0.0000 Buried
137 F H 0.0000 Buried
138 P H -0.9433 Soluble
139 L H 0.0000 Buried
140 A H -0.2988 Soluble
141 P H -0.1395 Soluble
142 A H 0.0736 Aggregation-prone
143 A H 0.0000 Buried
144 L H 0.0000 Buried
145 G H 0.0000 Buried
146 C H 0.0000 Buried
147 L H 0.0000 Buried
148 V H 0.0000 Buried
149 K H 0.0000 Buried
150 D H -0.7352 Soluble
151 Y H 0.0000 Buried
152 F H 0.0000 Buried
153 P H 0.0000 Buried
154 E H -0.6683 Soluble
155 P H -0.7459 Soluble
156 V H -0.5775 Soluble
157 T H -0.5193 Soluble
158 V H -0.3043 Soluble
159 S H -0.4116 Soluble
160 W H 0.0000 Buried
161 N H -0.8234 Soluble
162 S H -0.7174 Soluble
163 G H -0.5857 Soluble
164 A H -0.2697 Soluble
165 L H -0.0349 Soluble
166 T H -0.1874 Soluble
167 S H -0.1629 Soluble
168 G H -0.2102 Soluble
169 V H 0.2062 Aggregation-prone
170 H H -0.3880 Soluble
171 T H -0.1628 Soluble
172 F H 0.0000 Buried
173 P H -0.4574 Soluble
174 A H 0.1029 Aggregation-prone
175 V H 0.3591 Aggregation-prone
176 L H 0.8706 Aggregation-prone
177 Q H 0.1308 Aggregation-prone
178 S H -0.1879 Soluble
179 S H -0.2527 Soluble
180 G H -0.0065 Soluble
181 L H -0.0372 Soluble
182 Y H 0.2388 Aggregation-prone
183 S H 0.0000 Buried
184 L H 0.0000 Buried
185 S H 0.0000 Buried
186 S H 0.0000 Buried
187 V H 0.0000 Buried
188 V H 0.0000 Buried
189 T H 0.0413 Aggregation-prone
190 V H 0.0956 Aggregation-prone
191 P H -0.0756 Soluble
192 Q H -1.1643 Soluble
193 T H -0.8884 Soluble
194 Y H -0.5889 Soluble
195 I H -1.0765 Soluble
196 C H 0.0000 Buried
197 N H -1.5872 Soluble
198 V H 0.0000 Buried
199 N H -1.9446 Soluble
200 H H 0.0000 Buried
201 K H -2.9983 Soluble
202 P H -1.8780 Soluble
203 S H -1.9410 Soluble
204 N H -2.6004 Soluble
205 T H -2.3025 Soluble
206 K H -2.6704 Soluble
207 V H -1.6201 Soluble
208 D H -2.6457 Soluble
209 K H -2.0658 Soluble
210 K H -2.3032 Soluble
211 V H 0.0000 Buried
212 P H -0.7062 Soluble
1 D L -2.5517 Soluble
2 I L 0.0000 Buried
3 Q L -2.0778 Soluble
4 M L 0.0000 Buried
5 T L -1.2339 Soluble
6 Q L 0.0000 Buried
7 S L -0.6094 Soluble
8 P L -0.6024 Soluble
9 S L -0.9179 Soluble
10 S L -0.7605 Soluble
11 L L -0.3415 Soluble
12 S L -0.3822 Soluble
13 A L -0.6021 Soluble
14 S L -0.7064 Soluble
15 V L -0.2241 Soluble
16 G L -0.9395 Soluble
17 D L -1.9289 Soluble
18 R L -2.4210 Soluble
19 V L 0.0000 Buried
20 T L -0.6623 Soluble
21 I L 0.0000 Buried
22 T L -0.6764 Soluble
23 C L 0.0000 Buried
24 R L -2.1933 Soluble
25 S L 0.0000 Buried
26 S L -2.1134 Soluble
27 Q L -2.5495 Soluble
28 N L -2.0262 Soluble
29 I L 0.0000 Buried
30 V L -0.6112 Soluble
31 H L -1.1661 Soluble
32 S L -1.0907 Soluble
34 N L -1.7580 Soluble
35 G L -1.3031 Soluble
36 N L -1.0406 Soluble
37 T L -0.5299 Soluble
38 Y L -0.1594 Soluble
39 L L 0.0000 Buried
40 D L 0.0000 Buried
41 W L 0.0000 Buried
42 Y L 0.0000 Buried
43 Q L 0.0000 Buried
44 Q L 0.0000 Buried
45 T L -1.5550 Soluble
46 P L -1.4745 Soluble
47 G L -1.6244 Soluble
48 K L -2.1874 Soluble
49 A L -1.4840 Soluble
50 P L 0.0000 Buried
51 K L -2.0502 Soluble
52 L L 0.0000 Buried
53 L L 0.0000 Buried
54 I L 0.0000 Buried
55 Y L -0.5421 Soluble
56 K L -0.6103 Soluble
57 V L -0.4689 Soluble
65 S L -0.7673 Soluble
66 N L -1.1145 Soluble
67 R L -1.4413 Soluble
68 F L -0.8502 Soluble
69 S L -0.7083 Soluble
70 G L -0.7039 Soluble
71 V L 0.0000 Buried
72 P L -0.6168 Soluble
74 S L -0.6847 Soluble
75 R L -0.9223 Soluble
76 F L 0.0000 Buried
77 S L -0.6134 Soluble
78 G L 0.0000 Buried
79 S L -0.6486 Soluble
80 G L -0.9821 Soluble
83 S L -0.9407 Soluble
84 G L -1.2141 Soluble
85 T L -1.7850 Soluble
86 D L -2.0796 Soluble
87 F L 0.0000 Buried
88 T L -0.6143 Soluble
89 F L 0.0000 Buried
90 T L -0.5776 Soluble
91 I L 0.0000 Buried
92 S L -1.3258 Soluble
93 S L -1.2953 Soluble
94 L L 0.0000 Buried
95 Q L -1.2702 Soluble
96 P L -2.0262 Soluble
97 E L -2.7073 Soluble
98 D L 0.0000 Buried
99 I L 0.0000 Buried
100 A L 0.0000 Buried
101 T L -0.9751 Soluble
102 Y L 0.0000 Buried
103 Y L 0.0000 Buried
104 C L 0.0000 Buried
105 F L 0.0000 Buried
106 Q L 0.0000 Buried
107 Y L -0.0073 Soluble
108 S L -0.4254 Soluble
109 H L -0.8870 Soluble
114 V L -0.2408 Soluble
115 P L -0.7846 Soluble
116 W L -0.3303 Soluble
117 T L -0.6788 Soluble
118 F L 0.0000 Buried
119 G L 0.0000 Buried
120 Q L -1.7056 Soluble
121 G L 0.0000 Buried
122 T L 0.0000 Buried
123 K L -1.7328 Soluble
124 L L 0.0000 Buried
125 Q L -0.8018 Soluble
126 I L 0.0000 Buried
127 T L -0.4153 Soluble
128 R L -1.0391 Soluble
129 E L -1.6105 Soluble
130 V L -0.3239 Soluble
131 A L -0.4506 Soluble
132 A L -0.3439 Soluble
133 P L 0.0000 Buried
134 S L -0.1872 Soluble
135 V L 0.0000 Buried
136 F L 0.2944 Aggregation-prone
137 I L 0.2832 Aggregation-prone
138 F L 0.0000 Buried
139 P L -0.1162 Soluble
140 P L -0.5510 Soluble
141 S L 0.0000 Buried
142 D L -2.7737 Soluble
143 E L -2.7636 Soluble
144 Q L 0.0000 Buried
145 L L -2.0414 Soluble
146 K L -2.7122 Soluble
147 S L -1.7924 Soluble
148 G L -1.1701 Soluble
149 T L -0.9728 Soluble
150 A L 0.0000 Buried
151 S L 0.0000 Buried
152 V L 0.4560 Aggregation-prone
153 V L 0.0000 Buried
154 C L 0.0000 Buried
155 L L 0.0000 Buried
156 L L 0.0000 Buried
157 N L 0.0000 Buried
158 N L -1.3412 Soluble
159 F L 0.0000 Buried
160 Y L 0.0000 Buried
161 P L -1.8546 Soluble
162 R L -3.1293 Soluble
163 E L -3.2104 Soluble
164 A L -2.2423 Soluble
165 K L -2.4791 Soluble
166 V L -1.4987 Soluble
167 Q L -1.9289 Soluble
168 W L -1.1878 Soluble
169 Q L -1.6675 Soluble
170 S L -1.3581 Soluble
171 G L -1.0729 Soluble
172 N L -0.9854 Soluble
173 S L -1.2755 Soluble
174 Q L -1.4390 Soluble
175 E L -1.9597 Soluble
176 S L -0.9021 Soluble
177 V L -0.9942 Soluble
178 T L -1.3265 Soluble
179 E L -2.3633 Soluble
180 Q L 0.0000 Buried
181 D L -2.7326 Soluble
182 S L -2.7992 Soluble
183 K L -3.1764 Soluble
184 D L -2.8396 Soluble
185 S L 0.0000 Buried
186 T L 0.0000 Buried
187 Y L 0.0000 Buried
188 S L 0.0000 Buried
189 L L 0.0000 Buried
190 S L 0.0000 Buried
191 S L 0.0000 Buried
192 T L -0.5343 Soluble
193 L L 0.0000 Buried
194 T L -0.0305 Soluble
195 L L -0.2741 Soluble
196 S L -0.9488 Soluble
197 K L -1.9129 Soluble
198 A L -1.5036 Soluble
199 D L -1.6855 Soluble
200 Y L -0.3206 Soluble
201 C L -0.9292 Soluble
202 E L -1.8281 Soluble
203 V L 0.0000 Buried
204 T L -1.4154 Soluble
205 H L 0.0000 Buried
206 Q L -1.6912 Soluble
207 G L -0.5951 Soluble
208 L L -0.2331 Soluble
209 S L -0.4673 Soluble
210 S L -0.4012 Soluble
211 P L -0.6588 Soluble
212 V L -0.4335 Soluble
213 T L -1.1780 Soluble
214 K L -1.5705 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 -0.7446 4.5341 CSV PDB
4.5 -0.792 4.4844 CSV PDB
5.0 -0.8468 4.4287 CSV PDB
5.5 -0.8969 4.3707 CSV PDB
6.0 -0.9305 4.312 CSV PDB
6.5 -0.9398 4.2532 CSV PDB
7.0 -0.9259 4.1946 CSV PDB
7.5 -0.8969 4.137 CSV PDB
8.0 -0.8597 4.0822 CSV PDB
8.5 -0.8166 4.0349 CSV PDB
9.0 -0.7671 4.0014 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH