Receptor
PDB id Resolution Class Description Source Keywords
5wyz 2.3 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HUMAN TLR8 IN COMPLEX WITH CU-CPT9B HOMO SAPIENS IMMUNE SYSTEM
Ref.: SMALL-MOLECULE INHIBITION OF TLR8 THROUGH STABILIZA ITS RESTING STATE NAT. CHEM. BIOL. V. 14 58 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7VF B:901;
A:901;
 Valid;
Valid;
 none;
none;
 Kd = 21 nM
251.28 C16 H13 N O2 Cc1cc...
NAG NAG BMA MAN H:1;
C:1;
F:1;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
732.686 n/a O=C(N...
NAG A:915;
A:914;
B:912;
A:906;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG BMA MAN MAN E:1;
 Invalid;
 none;
 submit data
n/a n/a
NAG NAG G:1;
D:1;
 Invalid;
Invalid;
 none;
none;
 submit data
408.404 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5WYZ 2.3 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HUMAN TLR8 IN COMPLEX WITH CU-CPT9B HOMO SAPIENS IMMUNE SYSTEM
Ref.: SMALL-MOLECULE INHIBITION OF TLR8 THROUGH STABILIZA ITS RESTING STATE NAT. CHEM. BIOL. V. 14 58 2018
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 4QBZ - D80 C14 H15 N3 O CCCCc1nc2c....
2 5WYZ Kd = 21 nM 7VF C16 H13 N O2 Cc1cc(ccc1....
3 4R07 Kd = 55 uM URI C9 H12 N2 O6 C1=CN(C(=O....
4 3W3J - C09 C13 H14 N4 O CCOCc1[nH]....
5 4QC0 - XG1 C14 H16 N4 CCCCn1cc2c....
6 6ZJZ ic50 = 120 nM QLH C16 H15 F3 N4 c1cc2c(ccc....
7 3WN4 - D87 C15 H16 N2 O CCCCc1cc2c....
8 3W3K - L07 C13 H13 N3 S CCCc1nc2c(....
9 5AWB - M0A C22 H25 N5 CCCCc1nc2c....
10 4R08 Kd = 55 uM URI C9 H12 N2 O6 C1=CN(C(=O....
11 3W3L - RX8 C17 H22 N4 O2 CCOCc1nc2c....
12 5WYX Kd = 0.22 uM CU8 C14 H12 N4 O Cc1cccc(c1....
13 3W3N - RX8 C17 H22 N4 O2 CCOCc1nc2c....
14 4R0A Kd = 55 uM URI C9 H12 N2 O6 C1=CN(C(=O....
15 5AWD - IDQ C22 H25 N5 CCCCc1nc2c....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 4QBZ - D80 C14 H15 N3 O CCCCc1nc2c....
2 5WYZ Kd = 21 nM 7VF C16 H13 N O2 Cc1cc(ccc1....
3 4R07 Kd = 55 uM URI C9 H12 N2 O6 C1=CN(C(=O....
4 3W3J - C09 C13 H14 N4 O CCOCc1[nH]....
5 4QC0 - XG1 C14 H16 N4 CCCCn1cc2c....
6 6ZJZ ic50 = 120 nM QLH C16 H15 F3 N4 c1cc2c(ccc....
7 3WN4 - D87 C15 H16 N2 O CCCCc1cc2c....
8 3W3K - L07 C13 H13 N3 S CCCc1nc2c(....
9 5AWB - M0A C22 H25 N5 CCCCc1nc2c....
10 4R08 Kd = 55 uM URI C9 H12 N2 O6 C1=CN(C(=O....
11 3W3L - RX8 C17 H22 N4 O2 CCOCc1nc2c....
12 5WYX Kd = 0.22 uM CU8 C14 H12 N4 O Cc1cccc(c1....
13 3W3N - RX8 C17 H22 N4 O2 CCOCc1nc2c....
14 4R0A Kd = 55 uM URI C9 H12 N2 O6 C1=CN(C(=O....
15 5AWD - IDQ C22 H25 N5 CCCCc1nc2c....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 4QBZ - D80 C14 H15 N3 O CCCCc1nc2c....
2 5WYZ Kd = 21 nM 7VF C16 H13 N O2 Cc1cc(ccc1....
3 4R07 Kd = 55 uM URI C9 H12 N2 O6 C1=CN(C(=O....
4 3W3J - C09 C13 H14 N4 O CCOCc1[nH]....
5 4QC0 - XG1 C14 H16 N4 CCCCn1cc2c....
6 6ZJZ ic50 = 120 nM QLH C16 H15 F3 N4 c1cc2c(ccc....
7 3WN4 - D87 C15 H16 N2 O CCCCc1cc2c....
8 3W3K - L07 C13 H13 N3 S CCCc1nc2c(....
9 5AWB - M0A C22 H25 N5 CCCCc1nc2c....
10 4R08 Kd = 55 uM URI C9 H12 N2 O6 C1=CN(C(=O....
11 3W3L - RX8 C17 H22 N4 O2 CCOCc1nc2c....
12 5WYX Kd = 0.22 uM CU8 C14 H12 N4 O Cc1cccc(c1....
13 3W3N - RX8 C17 H22 N4 O2 CCOCc1nc2c....
14 4R0A Kd = 55 uM URI C9 H12 N2 O6 C1=CN(C(=O....
15 5AWD - IDQ C22 H25 N5 CCCCc1nc2c....
16 5GMF Kd = 1 uM GMP C10 H13 N5 O5 c1nc2c(n1[....
17 5GMH Kd = 0.49 uM RX8 C17 H22 N4 O2 CCOCc1nc2c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 7VF; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 7VF 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 7VF; Similar ligands found: 355
No: Ligand Similarity coefficient
1 DDC 0.9385
2 57D 0.9345
3 CUT 0.9340
4 BXZ 0.9334
5 3WJ 0.9303
6 KOM 0.9285
7 X29 0.9280
8 27M 0.9276
9 7M5 0.9262
10 Q4G 0.9262
11 3JC 0.9258
12 7M2 0.9256
13 CU8 0.9242
14 I0D 0.9240
15 8OB 0.9236
16 FNA 0.9227
17 DFV 0.9227
18 7L4 0.9226
19 J47 0.9222
20 KMP 0.9190
21 SNB 0.9186
22 CJZ 0.9185
23 20D 0.9184
24 AKD 0.9180
25 MEX 0.9179
26 AGI 0.9177
27 8OE 0.9177
28 AJD 0.9167
29 Q5M 0.9167
30 1FL 0.9164
31 NAR 0.9156
32 1V1 0.9155
33 L5D 0.9152
34 A73 0.9150
35 3WO 0.9143
36 3WN 0.9143
37 CC6 0.9141
38 6XC 0.9140
39 TCL 0.9139
40 8UY 0.9124
41 LM7 0.9123
42 4RV 0.9113
43 Q0K 0.9099
44 AJ4 0.9099
45 BIE 0.9095
46 22L 0.9094
47 JFS 0.9094
48 4K2 0.9092
49 CHV 0.9087
50 K8W 0.9083
51 15Q 0.9079
52 S1D 0.9077
53 QUE 0.9075
54 HA6 0.9075
55 FHI 0.9074
56 JSX 0.9072
57 LU2 0.9072
58 B4L 0.9071
59 IQQ 0.9065
60 DBE 0.9063
61 4EU 0.9062
62 6JO 0.9061
63 4L2 0.9058
64 XEV 0.9056
65 5P3 0.9050
66 28B 0.9049
67 WVV 0.9049
68 AVA 0.9048
69 6DQ 0.9041
70 6JM 0.9039
71 XYP AHR 0.9039
72 DFL 0.9038
73 TCC 0.9035
74 5FL 0.9034
75 3WL 0.9032
76 DQH 0.9032
77 6DE 0.9032
78 4GU 0.9028
79 FB4 0.9025
80 6J3 0.9018
81 DK4 0.9018
82 XDL XYP 0.9017
83 XIL 0.9017
84 ID8 0.9013
85 GPQ 0.9012
86 KUP 0.9012
87 3D8 0.9011
88 5F8 0.9009
89 Z15 0.9009
90 6B5 0.9008
91 GPK 0.9005
92 XYP XIM 0.9002
93 3WK 0.9002
94 CWE 0.9000
95 Z57 0.8999
96 7NU 0.8996
97 H7S 0.8996
98 GPU 0.8995
99 ADN 0.8987
100 Q8D 0.8986
101 2LX 0.8981
102 EZN 0.8980
103 ZYW 0.8979
104 6KP 0.8978
105 VBC 0.8972
106 2GD 0.8967
107 1SF 0.8967
108 5DE 0.8964
109 HO4 0.8962
110 ARJ 0.8960
111 5E4 0.8953
112 1Q4 0.8953
113 AUV 0.8951
114 TI7 0.8949
115 AED 0.8943
116 Q8G 0.8942
117 XYS AZI XYS 0.8942
118 LI4 0.8941
119 RK4 0.8940
120 40N 0.8939
121 SAK 0.8939
122 3DE 0.8938
123 XYP XDN 0.8937
124 XDN XYP 0.8937
125 6J9 0.8933
126 FL8 0.8931
127 AVX 0.8923
128 3RR 0.8923
129 DE7 0.8922
130 MYC 0.8922
131 T61 0.8922
132 6QT 0.8920
133 6WS 0.8919
134 ISX 0.8916
135 L3L 0.8914
136 5YA 0.8913
137 IK1 0.8906
138 LP8 0.8903
139 53X 0.8901
140 DKZ 0.8897
141 XIF XYP 0.8896
142 XYP XIF 0.8896
143 XYP XYP 0.8895
144 43P 0.8891
145 U4J 0.8890
146 MIL 0.8888
147 H35 0.8882
148 KP2 0.8880
149 GN6 0.8872
150 CMG 0.8867
151 Q2S 0.8863
152 K6N 0.8863
153 1ER 0.8857
154 DKX 0.8857
155 4NR 0.8853
156 2FA 0.8851
157 GMP 0.8851
158 12R 0.8851
159 MZR 0.8850
160 KTM 0.8846
161 KXN 0.8845
162 CC5 0.8844
163 FT2 0.8843
164 LVY 0.8843
165 YM6 0.8841
166 Q11 0.8840
167 5I5 0.8839
168 YEX 0.8838
169 5P7 0.8836
170 ELH 0.8836
171 PZB 0.8836
172 AB3 0.8835
173 Y3J 0.8833
174 2GE 0.8830
175 CJB 0.8830
176 96Z 0.8828
177 9XZ 0.8826
178 4GP 0.8826
179 TVC 0.8825
180 C93 0.8820
181 2XY 0.8817
182 8HG 0.8813
183 MG7 0.8811
184 PZ8 0.8810
185 5C1 0.8808
186 S46 0.8808
187 TRP 0.8808
188 EZB 0.8804
189 4L6 0.8803
190 JE7 0.8803
191 WDW 0.8802
192 X6P 0.8801
193 FT1 0.8800
194 WL3 0.8798
195 BBY 0.8797
196 5N5 0.8794
197 NOC 0.8792
198 6NZ 0.8791
199 JA3 0.8789
200 XYS XYS 0.8788
201 P2L 0.8788
202 MTA 0.8788
203 IQW 0.8783
204 YK9 0.8781
205 QKU 0.8778
206 JTF 0.8776
207 B4O 0.8776
208 FT3 0.8774
209 DH2 0.8774
210 PP1 0.8774
211 MQS 0.8774
212 GAT 0.8774
213 KWB 0.8773
214 LVB 0.8770
215 EMU 0.8767
216 5AD 0.8765
217 EAJ 0.8764
218 78P 0.8764
219 OUA 0.8758
220 DCN 0.8757
221 1HP 0.8755
222 3QI 0.8755
223 ZEA 0.8752
224 2JX 0.8751
225 THM 0.8748
226 4MP 0.8748
227 64I 0.8747
228 460 0.8747
229 PP2 0.8743
230 D1M 0.8743
231 BL7 0.8742
232 TGW 0.8739
233 0D1 0.8739
234 YJX 0.8737
235 47V 0.8736
236 CX4 0.8735
237 H70 0.8735
238 C09 0.8734
239 XG1 0.8732
240 MUR 0.8729
241 C9Q 0.8727
242 NTF 0.8722
243 K6B 0.8722
244 PCQ 0.8717
245 6GP 0.8717
246 Z2T 0.8716
247 3IL 0.8708
248 21E 0.8707
249 BZM 0.8703
250 0DF 0.8699
251 4F8 0.8698
252 WA2 0.8697
253 69K 0.8696
254 RFZ 0.8694
255 TVZ 0.8691
256 B2L 0.8690
257 ZIP 0.8687
258 ZT2 0.8686
259 67Y 0.8685
260 IMK 0.8685
261 Q2R 0.8682
262 PBQ 0.8680
263 XDH 0.8678
264 HWH 0.8678
265 Y70 0.8676
266 BPY 0.8671
267 B23 0.8670
268 2GQ 0.8668
269 AJ6 0.8665
270 Q92 0.8662
271 FC3 0.8661
272 9F8 0.8661
273 NE2 0.8660
274 D80 0.8658
275 2OH 0.8657
276 5F5 0.8656
277 NIY 0.8655
278 XYS XYP 0.8650
279 3RQ 0.8650
280 D87 0.8649
281 SNJ 0.8648
282 74Z 0.8647
283 F4U 0.8647
284 TOP 0.8646
285 IOP 0.8645
286 DBS 0.8645
287 RUG 0.8644
288 51Y 0.8643
289 5PK 0.8642
290 PRH 0.8641
291 40W 0.8641
292 6KN 0.8640
293 TDH 0.8639
294 C0Y 0.8639
295 L07 0.8637
296 JO8 0.8636
297 B2T 0.8635
298 KS5 0.8634
299 7XX 0.8634
300 HMZ 0.8630
301 3RP 0.8630
302 TCW 0.8629
303 BQ5 0.8629
304 BK2 0.8629
305 IKY 0.8626
306 555 0.8625
307 ZAS 0.8623
308 0OY 0.8622
309 AV4 0.8620
310 EF2 0.8617
311 3RH 0.8615
312 LG7 0.8614
313 NW1 0.8614
314 JNW 0.8612
315 K48 0.8612
316 X8E 0.8610
317 TMP 0.8610
318 BIT 0.8608
319 LTN 0.8603
320 M0Y 0.8603
321 PFT 0.8601
322 LFQ 0.8597
323 PZX 0.8596
324 XDI 0.8595
325 6BD 0.8593
326 NE1 0.8593
327 4E5 0.8593
328 VM7 0.8593
329 0OL 0.8588
330 FLF 0.8587
331 OJ7 0.8586
332 NAL 0.8586
333 9JT 0.8582
334 AZZ 0.8577
335 M77 0.8576
336 G30 0.8576
337 5CD 0.8575
338 TH1 0.8570
339 MUX 0.8569
340 PVQ 0.8567
341 OX2 0.8566
342 BGC BGC 0.8565
343 0Q2 0.8563
344 A4V 0.8559
345 FL9 0.8558
346 5WS 0.8556
347 7A9 0.8554
348 CHQ 0.8551
349 KLV 0.8546
350 T3P 0.8542
351 GNG 0.8532
352 GG5 0.8526
353 7I2 0.8525
354 CX5 0.8514
355 L1T 0.8514
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5WYZ; Ligand: 7VF; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5wyz.bio1) has 86 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5WYZ; Ligand: 7VF; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5wyz.bio1) has 86 residues
No: Leader PDB Ligand Sequence Similarity
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