Receptor
PDB id Resolution Class Description Source Keywords
3w3k 2.3 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HUMAN TLR8 IN COMPLEX WITH CL075 HOMO SAPIENS LEUCINE RICH REPEAT RNA GLYCOSYLATION RNA RECOGNITION SSRECEPTOR RNA RECEPTOR INNATE IMMUNITY RNA BINDING SECRECL075 IMMUNE SYSTEM
Ref.: STRUCTURAL REORGANIZATION OF THE TOLL-LIKE RECEPTOR INDUCED BY AGONISTIC LIGANDS SCIENCE V. 339 1426 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG NAG BMA MAN MAN H:1;
E:1;
C:1;
F:1;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
n/a n/a
L07 B:901;
A:901;
 Valid;
Valid;
 none;
none;
 submit data
243.327 C13 H13 N3 S CCCc1...
NAG B:909;
B:915;
A:917;
A:910;
B:916;
A:916;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG G:1;
 Invalid;
 none;
 submit data
408.404 n/a O=C(N...
NAG NAG BMA D:1;
 Invalid;
 none;
 submit data
570.545 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: L07; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 L07 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: L07; Similar ligands found: 313
No: Ligand Similarity coefficient
1 C09 0.9694
2 XG1 0.9692
3 D80 0.9604
4 D87 0.9556
5 TXW 0.9329
6 CX4 0.9324
7 EV2 0.9319
8 P83 0.9298
9 LP8 0.9296
10 YE7 0.9220
11 Q5M 0.9216
12 2GQ 0.9168
13 IQZ 0.9142
14 EY2 0.9123
15 JTF 0.9120
16 52F 0.9095
17 5V7 0.9090
18 28S 0.9087
19 1X8 0.9083
20 7MX 0.9081
21 QUB 0.9074
22 O82 0.9068
23 R4E 0.9064
24 Z25 0.9059
25 L1T 0.9040
26 KU1 0.9037
27 CKA 0.9031
28 22T 0.9026
29 9KZ 0.9021
30 AXX 0.9006
31 EYM 0.9006
32 AMR 0.9001
33 JYE 0.8997
34 2LW 0.8994
35 30G 0.8993
36 3AK 0.8991
37 GNV 0.8985
38 JTA 0.8983
39 TRP 0.8982
40 1FE 0.8980
41 0SX 0.8978
42 LDR 0.8962
43 5V6 0.8954
44 HA6 0.8954
45 6XC 0.8952
46 7M2 0.8950
47 JHY 0.8950
48 GNR 0.8948
49 C8O 0.8946
50 TCR 0.8943
51 9AP 0.8943
52 96R 0.8941
53 5NN 0.8938
54 2JK 0.8938
55 DRG 0.8937
56 67Y 0.8936
57 8RK 0.8936
58 XFE 0.8936
59 6DH 0.8934
60 IOP 0.8931
61 QMS 0.8929
62 1CE 0.8927
63 ZEA 0.8924
64 UN9 0.8920
65 5V5 0.8919
66 GI4 0.8918
67 761 0.8913
68 1X7 0.8910
69 HBI 0.8901
70 7M5 0.8897
71 B61 0.8896
72 7FF 0.8893
73 6DQ 0.8892
74 1Q4 0.8891
75 WLH 0.8891
76 F40 0.8887
77 6HP 0.8885
78 A0O 0.8884
79 RVE 0.8881
80 KOM 0.8881
81 OAI 0.8880
82 ZIP 0.8879
83 SRO 0.8876
84 VM1 0.8872
85 DNA 0.8870
86 6VD 0.8870
87 X0T 0.8869
88 64F 0.8861
89 HH6 0.8861
90 1QP 0.8856
91 JYT 0.8855
92 1QV 0.8853
93 B52 0.8851
94 ET0 0.8848
95 NYJ 0.8847
96 MN QAY 0.8841
97 9OF 0.8835
98 0J5 0.8834
99 5WN 0.8833
100 34L 0.8833
101 YZ9 0.8831
102 5WS 0.8831
103 NAG 0.8829
104 YM6 0.8826
105 P4L 0.8826
106 IQ5 0.8825
107 3WL 0.8825
108 FSU 0.8824
109 HBO 0.8824
110 5B2 0.8821
111 JY2 0.8818
112 CHQ 0.8818
113 2UD 0.8818
114 2T4 0.8817
115 9BF 0.8816
116 CLI 0.8816
117 NPL 0.8815
118 5OF 0.8814
119 DXK 0.8813
120 4I8 0.8813
121 RKY 0.8809
122 PNX 0.8809
123 5VJ 0.8807
124 JXK 0.8807
125 A73 0.8806
126 GI1 0.8800
127 982 0.8795
128 ASE 0.8795
129 4HG 0.8794
130 KYA 0.8794
131 M78 0.8793
132 JVD 0.8793
133 7L4 0.8792
134 SJK 0.8791
135 THA 0.8791
136 BK9 0.8790
137 I2E 0.8790
138 K7H 0.8788
139 9F8 0.8788
140 GNJ 0.8787
141 54X 0.8785
142 AC2 0.8783
143 BQ2 0.8781
144 N1E 0.8780
145 DDC 0.8779
146 2JX 0.8779
147 27K 0.8777
148 XM5 0.8777
149 KYN 0.8773
150 0J2 0.8766
151 60L 0.8762
152 1V4 0.8762
153 LWS 0.8759
154 MUX 0.8758
155 8Y7 0.8758
156 9CE 0.8757
157 ALR 0.8757
158 3GX 0.8755
159 9UL 0.8752
160 CSN 0.8751
161 FT6 0.8751
162 EV3 0.8751
163 78P 0.8748
164 CUH 0.8746
165 1AJ 0.8743
166 PLP 0.8743
167 LFQ 0.8742
168 4KL 0.8742
169 GNY 0.8740
170 KF5 0.8737
171 SYE 0.8735
172 II4 0.8735
173 PMP 0.8735
174 EUH 0.8734
175 4B0 0.8734
176 G6P 0.8733
177 TWB 0.8733
178 LNN 0.8733
179 LL1 0.8732
180 B4L 0.8730
181 I59 0.8727
182 108 0.8722
183 PEY 0.8722
184 BA5 0.8721
185 CUT 0.8716
186 E1K 0.8715
187 D2G 0.8715
188 YE6 0.8712
189 JOB 0.8711
190 8GK 0.8710
191 J38 0.8710
192 K37 0.8709
193 5F5 0.8709
194 OAL 0.8707
195 7I2 0.8707
196 F95 0.8705
197 6BL 0.8702
198 89J 0.8701
199 NAL 0.8700
200 MD6 0.8699
201 582 0.8698
202 D1G 0.8697
203 5P3 0.8696
204 5GT 0.8695
205 KP2 0.8694
206 H4B 0.8694
207 X8D 0.8692
208 96U 0.8692
209 NIY 0.8691
210 BIO 0.8690
211 LZB 0.8687
212 LI7 0.8687
213 96Z 0.8687
214 ZEZ 0.8686
215 49P 0.8685
216 3QI 0.8685
217 H7S 0.8685
218 3J8 0.8682
219 VKE 0.8681
220 67X 0.8680
221 8MO 0.8680
222 1HR 0.8677
223 B2E 0.8676
224 M9N 0.8676
225 JP2 0.8675
226 M5H 0.8675
227 KLV 0.8674
228 M02 0.8672
229 H5B 0.8670
230 WA2 0.8669
231 7AP 0.8668
232 EYY 0.8668
233 H35 0.8668
234 FUJ 0.8667
235 P9I 0.8666
236 FLV 0.8665
237 BPU 0.8664
238 U7E 0.8664
239 CKU 0.8662
240 PMM 0.8662
241 AA 0.8660
242 1V3 0.8657
243 KM2 0.8657
244 G1P 0.8653
245 57D 0.8651
246 8NX 0.8650
247 LF5 0.8649
248 NKI 0.8646
249 GC2 0.8640
250 YKG 0.8638
251 CR1 0.8637
252 7VF 0.8637
253 KLK 0.8637
254 3WO 0.8636
255 3WN 0.8636
256 DK1 0.8636
257 4Z9 0.8635
258 0H5 0.8632
259 PZ8 0.8632
260 5PK 0.8632
261 NBV 0.8631
262 EVO 0.8630
263 774 0.8629
264 4VS 0.8628
265 PXP 0.8627
266 5WM 0.8626
267 P0P 0.8623
268 ANF 0.8619
269 3JC 0.8618
270 V13 0.8616
271 JR2 0.8615
272 NWD 0.8612
273 W81 0.8611
274 TDH 0.8611
275 ELH 0.8611
276 4ZF 0.8607
277 3SU 0.8606
278 H05 0.8601
279 H2B 0.8601
280 C0W 0.8601
281 C4E 0.8591
282 6ZW 0.8589
283 5SB 0.8589
284 657 0.8588
285 B21 0.8588
286 EAE 0.8585
287 D8Q 0.8578
288 YEX 0.8577
289 M01 0.8577
290 LEL 0.8577
291 B56 0.8573
292 344 0.8571
293 795 0.8568
294 DNC 0.8567
295 3RH 0.8564
296 GI3 0.8564
297 6J9 0.8564
298 28N 0.8563
299 ZME 0.8563
300 226 0.8560
301 BHS 0.8557
302 68A 0.8556
303 B0K 0.8556
304 2XY 0.8552
305 CHV 0.8548
306 D9Z 0.8546
307 JFS 0.8543
308 MEX 0.8541
309 AJD 0.8534
310 BHF 0.8531
311 AKD 0.8521
312 NPS 0.8520
313 3IL 0.8518
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
APoc FAQ
Feedback