Urelumab / 6mhr

A4DAB284_6mhr_A_B | Source PDB: 6mhr | Chains: A, B | Done
100
Yes
10 Å
Yes
Avg A4D Score
-0.6677
Max Score
1.5069
Min Score
-3.7092
Total Score
-289.8
Score CDR
-0.3053
Score non-CDR
-0.7149

Calculation Parameters

Chain Sequence(s) QVQLQQWGAGLLKPSETLSLTCAVYGGSFSGYYWSWIRQSPEKGLEWIGEINHGGYVTYNPSLESRVTISVDTSKNQFSLKLSSVTAADTAVYYCARDYGPGNYDWYFDLWGRGTLVTVSSASTKGPSVFPLAPSSSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKEIVLTQSPATLSLSPGERATLSCRASQSVSSYLAWYQQKPGQAPRLLIYDASNRATGIPARFSGSGSGTDFTLTISSLEPEDFAVYYCQQRSNWPPALTFGGGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE input.pdb
Selected Chain(s) A (Heavy), B (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 -3.7092
Maximum Score 1.5069
Average Score -0.6677
Total Score -289.8028

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

Index Residue Chain A4D Score Classification
1 Q A -1.3120 Soluble
2 V A -0.6805 Soluble
3 Q A -1.5325 Soluble
4 L A 0.0000 Buried
5 Q A -1.4030 Soluble
6 Q A 0.0000 Buried
7 W A 0.1073 Aggregation-prone
8 G A 0.1132 Aggregation-prone
9 A A 0.1962 Aggregation-prone
11 G A 0.4716 Aggregation-prone
12 L A 0.4931 Aggregation-prone
13 L A 0.0000 Buried
14 K A -1.3131 Soluble
15 P A -1.0178 Soluble
16 S A -1.2844 Soluble
17 E A -1.8730 Soluble
18 T A -1.2640 Soluble
19 L A 0.0000 Buried
20 S A -0.6285 Soluble
21 L A 0.0000 Buried
22 T A -0.3069 Soluble
23 C A 0.0000 Buried
24 A A 0.0000 Buried
25 V A 0.0000 Buried
26 Y A -0.3580 Soluble
27 G A -0.6094 Soluble
28 G A -0.5642 Soluble
29 S A -0.3213 Soluble
30 F A 0.0000 Buried
35 S A -0.5877 Soluble
36 G A -0.4863 Soluble
37 Y A 0.0479 Aggregation-prone
38 Y A 0.5126 Aggregation-prone
39 W A 0.0000 Buried
40 S A 0.0000 Buried
41 W A 0.0000 Buried
42 I A 0.0000 Buried
43 R A -0.2709 Soluble
44 Q A -0.6848 Soluble
45 S A 0.0000 Buried
46 P A -1.6438 Soluble
47 E A -2.8317 Soluble
48 K A -2.9050 Soluble
49 G A -1.8848 Soluble
50 L A 0.0000 Buried
51 E A -0.8286 Soluble
52 W A 0.0000 Buried
53 I A 0.0000 Buried
54 G A 0.0000 Buried
55 E A 0.0000 Buried
56 I A 0.0000 Buried
57 N A 0.1601 Aggregation-prone
58 H A -0.5853 Soluble
59 G A -0.2963 Soluble
63 G A 0.2215 Aggregation-prone
64 Y A 1.4725 Aggregation-prone
65 V A 1.5069 Aggregation-prone
66 T A 0.4356 Aggregation-prone
67 Y A -0.3910 Soluble
68 N A -0.8843 Soluble
69 P A -1.3031 Soluble
70 S A -0.9551 Soluble
71 L A 0.0000 Buried
72 E A -2.2085 Soluble
74 S A -1.4125 Soluble
75 R A -1.3437 Soluble
76 V A 0.0000 Buried
77 T A -0.6590 Soluble
78 I A 0.0000 Buried
79 S A -0.0761 Soluble
80 V A -0.4641 Soluble
81 D A -1.4382 Soluble
82 T A -1.3272 Soluble
83 S A -1.4077 Soluble
84 K A -2.1440 Soluble
85 N A -1.4839 Soluble
86 Q A -1.2332 Soluble
87 F A 0.0000 Buried
88 S A 0.0000 Buried
89 L A 0.0000 Buried
90 K A -0.9901 Soluble
91 L A 0.0000 Buried
92 S A -0.9807 Soluble
93 S A -1.0927 Soluble
94 V A 0.0000 Buried
95 T A -0.4989 Soluble
96 A A -0.1418 Soluble
97 A A -0.4172 Soluble
98 D A 0.0000 Buried
99 T A 0.1372 Aggregation-prone
100 A A 0.0000 Buried
101 V A 0.7044 Aggregation-prone
102 Y A 0.0000 Buried
103 Y A 0.0000 Buried
104 C A 0.0000 Buried
105 A A 0.0000 Buried
106 R A -0.1311 Soluble
107 D A 0.0000 Buried
108 Y A -0.0311 Soluble
109 G A -0.5930 Soluble
110 P A -0.7598 Soluble
111 G A -1.1955 Soluble
111A N A -1.5353 Soluble
112A Y A -0.7016 Soluble
112 D A -0.5597 Soluble
113 W A -0.2993 Soluble
114 Y A 0.0000 Buried
115 F A 0.0000 Buried
116 D A -0.6529 Soluble
117 L A -0.4890 Soluble
118 W A -1.0153 Soluble
119 G A 0.0000 Buried
120 R A -2.1881 Soluble
121 G A 0.0000 Buried
122 T A 0.3342 Aggregation-prone
123 L A 1.5002 Aggregation-prone
124 V A 0.0000 Buried
125 T A 0.3390 Aggregation-prone
126 V A 0.0000 Buried
127 S A -0.3475 Soluble
128 S A -0.5821 Soluble
129 A A -0.6375 Soluble
130 S A -0.8141 Soluble
131 T A -1.1973 Soluble
132 K A -2.0670 Soluble
133 G A -1.8488 Soluble
134 P A 0.0000 Buried
135 S A -0.6025 Soluble
136 V A 0.0000 Buried
137 F A 0.0000 Buried
138 P A -1.0299 Soluble
139 L A 0.0000 Buried
140 A A 0.0000 Buried
141 P A 0.0000 Buried
142 S A -0.6209 Soluble
143 S A -0.6609 Soluble
144 S A -0.6703 Soluble
145 G A -0.8611 Soluble
146 G A -0.8734 Soluble
147 T A -0.6017 Soluble
148 A A 0.0000 Buried
149 A A 0.0000 Buried
150 L A 0.0000 Buried
151 G A 0.0000 Buried
152 C A 0.0000 Buried
153 L A 0.0000 Buried
154 V A 0.0000 Buried
155 K A 0.0000 Buried
156 D A -0.9421 Soluble
157 Y A 0.0000 Buried
158 F A 0.0000 Buried
159 P A -1.0213 Soluble
160 E A -1.2130 Soluble
161 P A -1.0900 Soluble
162 V A -0.8129 Soluble
163 T A -0.5738 Soluble
164 V A -0.3515 Soluble
165 S A -0.3531 Soluble
166 W A 0.0000 Buried
167 N A -0.7444 Soluble
168 S A -0.6819 Soluble
169 G A -0.5540 Soluble
170 A A -0.2507 Soluble
171 L A -0.0035 Soluble
172 T A -0.0974 Soluble
173 S A -0.1179 Soluble
174 G A 0.0098 Aggregation-prone
175 V A 0.2627 Aggregation-prone
176 H A -0.0918 Soluble
177 T A 0.0132 Aggregation-prone
178 F A 0.0000 Buried
179 P A -0.3440 Soluble
180 A A 0.1361 Aggregation-prone
181 V A 0.6895 Aggregation-prone
182 L A 1.2710 Aggregation-prone
183 Q A 0.3415 Aggregation-prone
184 S A -0.0275 Soluble
185 S A -0.2142 Soluble
186 G A 0.0430 Aggregation-prone
187 L A -0.2002 Soluble
188 Y A 0.1639 Aggregation-prone
189 S A 0.0000 Buried
190 L A 0.0000 Buried
191 S A 0.0000 Buried
192 S A 0.0000 Buried
193 V A 0.0000 Buried
194 V A 0.0000 Buried
195 T A -0.0444 Soluble
196 V A 0.0000 Buried
197 P A -0.5456 Soluble
198 S A -0.5692 Soluble
199 S A -0.5605 Soluble
200 S A -0.5715 Soluble
201 L A -0.8139 Soluble
202 G A -1.0690 Soluble
203 T A -0.7457 Soluble
204 Q A -1.2937 Soluble
205 T A -1.1602 Soluble
206 Y A 0.0000 Buried
207 I A -1.3290 Soluble
208 C A 0.0000 Buried
209 N A -1.4707 Soluble
210 V A 0.0000 Buried
211 N A -1.7805 Soluble
212 H A 0.0000 Buried
213 K A -2.8072 Soluble
214 P A -1.8974 Soluble
215 S A -2.0490 Soluble
216 N A -2.4676 Soluble
217 T A -2.2828 Soluble
218 K A -2.6231 Soluble
219 V A -1.5986 Soluble
220 D A -2.5402 Soluble
221 K A -2.0364 Soluble
222 K A -2.6245 Soluble
223 V A 0.0000 Buried
224 E A -2.8823 Soluble
225 P A -1.9829 Soluble
226 K A -2.4972 Soluble
1 E B -1.5256 Soluble
2 I B 0.0000 Buried
3 V B 0.5469 Aggregation-prone
4 L B 0.0000 Buried
5 T B -0.6462 Soluble
6 Q B 0.0000 Buried
7 S B -0.7265 Soluble
8 P B -0.3633 Soluble
9 A B -0.3869 Soluble
10 T B -0.3913 Soluble
11 L B -0.1951 Soluble
12 S B -0.5713 Soluble
13 L B -0.9687 Soluble
14 S B -1.3881 Soluble
15 P B -1.7369 Soluble
16 G B -1.8896 Soluble
17 E B -2.5282 Soluble
18 R B -2.7388 Soluble
19 A B 0.0000 Buried
20 T B -0.6792 Soluble
21 L B 0.0000 Buried
22 S B -0.8763 Soluble
23 C B 0.0000 Buried
24 R B -2.2756 Soluble
25 A B 0.0000 Buried
26 S B -0.8748 Soluble
27 Q B -1.1699 Soluble
28 S B -1.0222 Soluble
29 V B 0.0000 Buried
36 S B -0.5972 Soluble
37 S B -0.4570 Soluble
38 Y B 0.0958 Aggregation-prone
39 L B 0.0000 Buried
40 A B 0.0000 Buried
41 W B 0.0000 Buried
42 Y B 0.0000 Buried
43 Q B 0.0000 Buried
44 Q B 0.0000 Buried
45 K B -1.4160 Soluble
46 P B -1.2544 Soluble
47 G B -1.5299 Soluble
48 Q B -2.2286 Soluble
49 A B -1.5270 Soluble
50 P B 0.0000 Buried
51 R B -1.5558 Soluble
52 L B 0.0000 Buried
53 L B 0.0000 Buried
54 I B 0.0000 Buried
55 Y B -0.7146 Soluble
56 D B -0.8231 Soluble
57 A B 0.0000 Buried
65 S B -1.2363 Soluble
66 N B -1.8161 Soluble
67 R B -1.6212 Soluble
68 A B -1.0774 Soluble
69 T B -0.6545 Soluble
70 G B -0.5448 Soluble
71 I B -0.4659 Soluble
72 P B -0.3496 Soluble
74 A B -0.3082 Soluble
75 R B -0.7033 Soluble
76 F B 0.0000 Buried
77 S B -0.6817 Soluble
78 G B -0.7927 Soluble
79 S B -0.8287 Soluble
80 G B -0.9389 Soluble
83 S B -0.8951 Soluble
84 G B -1.0767 Soluble
85 T B -1.6372 Soluble
86 D B -2.2134 Soluble
87 F B 0.0000 Buried
88 T B -0.7720 Soluble
89 L B 0.0000 Buried
90 T B -0.5578 Soluble
91 I B 0.0000 Buried
92 S B -1.2308 Soluble
93 S B -1.7811 Soluble
94 L B 0.0000 Buried
95 E B -2.0799 Soluble
96 P B -1.5455 Soluble
97 E B -2.2203 Soluble
98 D B 0.0000 Buried
99 F B -0.6790 Soluble
100 A B 0.0000 Buried
101 V B -0.3374 Soluble
102 Y B 0.0000 Buried
103 Y B 0.0000 Buried
104 C B 0.0000 Buried
105 Q B 0.0000 Buried
106 Q B 0.0000 Buried
107 R B -0.3056 Soluble
108 S B -0.6584 Soluble
109 N B -0.8770 Soluble
110 W B 0.2081 Aggregation-prone
113 P B -0.2809 Soluble
114 P B -0.8591 Soluble
115 A B -0.6778 Soluble
116 L B 0.0000 Buried
117 T B -0.1275 Soluble
118 F B 0.0000 Buried
119 G B 0.0000 Buried
120 G B -0.7261 Soluble
121 G B -0.5437 Soluble
122 T B 0.0000 Buried
123 K B -0.9310 Soluble
124 V B 0.0000 Buried
125 E B 0.0000 Buried
126 I B -0.5622 Soluble
127 K B -1.1607 Soluble
128 R B -0.8608 Soluble
129 T B -0.1161 Soluble
130 V B 0.3676 Aggregation-prone
131 A B -0.0149 Soluble
132 A B -0.0993 Soluble
133 P B 0.0000 Buried
134 S B -0.1664 Soluble
135 V B 0.0000 Buried
136 F B -0.0363 Soluble
137 I B 0.0000 Buried
138 F B 0.0000 Buried
139 P B -0.4707 Soluble
140 P B 0.0000 Buried
141 S B 0.0000 Buried
142 D B -2.5418 Soluble
143 E B -2.3513 Soluble
144 Q B 0.0000 Buried
145 L B -2.0917 Soluble
146 K B -2.6267 Soluble
147 S B -1.6738 Soluble
148 G B -1.2449 Soluble
149 T B -0.9919 Soluble
150 A B 0.0000 Buried
151 S B 0.0000 Buried
152 V B 0.0000 Buried
153 V B 0.0000 Buried
154 C B 0.0000 Buried
155 L B 0.0000 Buried
156 L B 0.0000 Buried
157 N B 0.0000 Buried
158 N B -0.8592 Soluble
159 F B 0.0000 Buried
160 Y B 0.0000 Buried
161 P B -1.7334 Soluble
162 R B -2.8812 Soluble
163 E B -3.2144 Soluble
164 A B -2.3593 Soluble
165 K B -2.3234 Soluble
166 V B -1.3933 Soluble
167 Q B -0.7636 Soluble
168 W B 0.0000 Buried
169 K B -0.6752 Soluble
170 V B 0.0000 Buried
171 D B -1.9085 Soluble
172 N B -1.3782 Soluble
173 A B -0.3330 Soluble
174 L B 0.5815 Aggregation-prone
175 Q B -0.3743 Soluble
176 S B -0.6495 Soluble
177 G B -1.2392 Soluble
178 N B -1.5095 Soluble
179 S B -1.3966 Soluble
180 Q B -1.3682 Soluble
181 E B -1.8839 Soluble
182 S B -1.0260 Soluble
183 V B -0.9509 Soluble
184 T B -1.2536 Soluble
185 E B -2.2755 Soluble
186 Q B -1.8987 Soluble
187 D B -1.9512 Soluble
188 S B -1.6990 Soluble
189 K B -2.2642 Soluble
190 D B -1.7023 Soluble
191 S B -1.6718 Soluble
192 T B 0.0000 Buried
193 Y B 0.0000 Buried
194 S B 0.0000 Buried
195 L B 0.0000 Buried
196 S B 0.0000 Buried
197 S B 0.0000 Buried
198 T B -0.7420 Soluble
199 L B 0.0000 Buried
200 T B -0.6283 Soluble
201 L B -0.8623 Soluble
202 S B -1.1245 Soluble
203 K B -2.1848 Soluble
204 A B -1.9546 Soluble
205 D B -2.6728 Soluble
206 Y B 0.0000 Buried
207 E B -3.6039 Soluble
208 K B -3.7092 Soluble
209 H B -3.1343 Soluble
210 K B -3.2109 Soluble
211 V B -1.4482 Soluble
212 Y B 0.0000 Buried
213 A B -0.7125 Soluble
214 C B 0.0000 Buried
215 E B -1.1477 Soluble
216 V B 0.0000 Buried
217 T B -1.3182 Soluble
218 H B 0.0000 Buried
219 Q B -1.7331 Soluble
220 G B -0.4145 Soluble
221 L B -0.2022 Soluble
222 S B -0.4420 Soluble
223 S B -0.4223 Soluble
224 P B -0.6395 Soluble
225 V B -0.1091 Soluble
226 T B -0.5629 Soluble
227 K B -0.6421 Soluble
228 S B -0.6052 Soluble
229 F B -1.0389 Soluble
230 N B -2.1474 Soluble
231 R B -2.7935 Soluble
232 G B -2.4021 Soluble
233 E B -2.8188 Soluble

3D Structure — colored by A4D score

Sequence - click residue to focus in viewer  |  colored by A4D score
Load structure to view sequence…
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 -0.6173 3.8379 CSV PDB
4.5 -0.6576 3.8145 CSV PDB
5.0 -0.7071 3.7767 CSV PDB
5.5 -0.7557 3.73 CSV PDB
6.0 -0.7916 3.6821 CSV PDB
6.5 -0.8052 3.6404 CSV PDB
7.0 -0.7953 3.6119 CSV PDB
7.5 -0.7686 3.5975 CSV PDB
8.0 -0.7326 3.5919 CSV PDB
8.5 -0.6907 3.59 CSV PDB
9.0 -0.6436 3.5893 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH