Receptor
PDB id Resolution Class Description Source Keywords
4QC0 2.1 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HUMAN TLR8 IN COMPLEX WITH XG-1-236 HOMO SAPIENS LEUCINE RICH REPEAT GLYCOSYLATION INNATE IMMUNITY RNA RECSSRNA RNA RECEPTOR STRUCTURE-BASED LIGAND DESIGN TLR8 ANAGONIST VACCINE ADJUVANTS ANTIVIRAL AND ANTITUMOR DRUG BIRNA BINDING PROTEIN
Ref.: DETERMINANTS OF ACTIVITY AT HUMAN TOLL-LIKE RECEPTO 8: QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP (QS DIVERSE HETEROCYCLIC SCAFFOLDS J.MED.CHEM. V. 57 7955 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG NAG BMA F:1;
C:1;
D:1;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
570.545 n/a O=C(N...
NAG A:904;
A:909;
B:906;
A:905;
B:910;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
XG1 B:901;
A:910;
 Valid;
Valid;
 none;
none;
 submit data
240.304 C14 H16 N4 CCCCn...
NAG NAG BMA MAN E:1;
 Invalid;
 none;
 submit data
732.686 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: XG1; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 XG1 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: XG1; Similar ligands found: 248
No: Ligand Similarity coefficient
1 D80 0.9996
2 C09 0.9906
3 D87 0.9798
4 L07 0.9692
5 R4E 0.9268
6 YE7 0.9212
7 JTF 0.9208
8 FSU 0.9199
9 QUB 0.9198
10 TXW 0.9197
11 P83 0.9115
12 XJ2 0.9110
13 5V7 0.9083
14 CX4 0.9076
15 EV2 0.9074
16 EYM 0.9067
17 HA6 0.9053
18 52F 0.9043
19 MBP 0.9042
20 LP8 0.9028
21 YM6 0.9011
22 774 0.8996
23 O82 0.8994
24 JWW 0.8979
25 6XC 0.8976
26 EY2 0.8973
27 EYA 0.8971
28 1CE 0.8969
29 5NN 0.8967
30 64F 0.8958
31 Q5M 0.8954
32 7M2 0.8953
33 2GQ 0.8938
34 8HG 0.8936
35 XFE 0.8936
36 MN QAY 0.8936
37 GI4 0.8931
38 YZ9 0.8928
39 5PK 0.8924
40 DDC 0.8918
41 ML1 0.8918
42 JYE 0.8912
43 5V5 0.8911
44 X0T 0.8910
45 7MX 0.8910
46 5UH 0.8909
47 5V6 0.8908
48 B61 0.8906
49 28S 0.8905
50 3AK 0.8904
51 EY7 0.8900
52 GI2 0.8899
53 9KZ 0.8898
54 BDI 0.8895
55 ZIP 0.8894
56 AC2 0.8888
57 C8O 0.8884
58 LI7 0.8880
59 0SX 0.8880
60 74Z 0.8875
61 AMR 0.8874
62 30G 0.8869
63 CKA 0.8867
64 Z25 0.8867
65 67Y 0.8864
66 KOM 0.8863
67 ZEA 0.8859
68 ZEZ 0.8850
69 HWH 0.8842
70 NEO 0.8842
71 2JK 0.8838
72 P4L 0.8836
73 ASE 0.8833
74 96R 0.8831
75 HBI 0.8831
76 SJK 0.8830
77 9F8 0.8829
78 3GX 0.8829
79 ZYW 0.8828
80 H7S 0.8825
81 108 0.8819
82 5SJ 0.8818
83 1Q4 0.8816
84 M1D 0.8815
85 DRG 0.8815
86 1X8 0.8810
87 SNB 0.8809
88 6U5 0.8805
89 WG8 0.8799
90 II4 0.8797
91 3QI 0.8796
92 6DH 0.8790
93 TCR 0.8790
94 2LW 0.8786
95 JYK 0.8785
96 0H5 0.8785
97 34L 0.8782
98 MUX 0.8779
99 QS4 0.8779
100 RKY 0.8778
101 FC2 0.8776
102 ELH 0.8776
103 22T 0.8776
104 ET0 0.8776
105 YE6 0.8775
106 WA2 0.8773
107 ZYV 0.8769
108 NIP 0.8768
109 WUL 0.8767
110 QNM 0.8764
111 B4L 0.8764
112 B23 0.8762
113 LNN 0.8760
114 0HY 0.8759
115 96Z 0.8757
116 6JO 0.8753
117 6DQ 0.8747
118 14Z 0.8746
119 NEU 0.8741
120 QMS 0.8739
121 A0O 0.8733
122 7VF 0.8732
123 78P 0.8729
124 O83 0.8724
125 GI1 0.8724
126 2T4 0.8724
127 F95 0.8719
128 DXK 0.8718
129 8RK 0.8716
130 EBB 0.8714
131 5WS 0.8713
132 39Z 0.8711
133 JPS 0.8710
134 FUJ 0.8706
135 JHY 0.8705
136 0J2 0.8703
137 9AP 0.8703
138 RFZ 0.8701
139 RVE 0.8698
140 5WN 0.8697
141 55D 0.8693
142 B52 0.8692
143 5ER 0.8691
144 LDR 0.8689
145 D5F 0.8689
146 982 0.8687
147 CMG 0.8685
148 VKE 0.8685
149 C9E 0.8685
150 H35 0.8683
151 7KE 0.8681
152 1QP 0.8679
153 OAL 0.8678
154 LWS 0.8677
155 27K 0.8676
156 PW1 0.8675
157 KCH 0.8674
158 A4G 0.8673
159 3WK 0.8672
160 F91 0.8672
161 DNA 0.8672
162 L1T 0.8669
163 GZV 0.8668
164 6VD 0.8666
165 EYY 0.8665
166 020 0.8664
167 PZB 0.8661
168 GNV 0.8660
169 QW5 0.8659
170 018 0.8659
171 LF5 0.8658
172 LLG 0.8658
173 NPL 0.8656
174 JTA 0.8655
175 TWB 0.8652
176 7L4 0.8652
177 3D1 0.8652
178 CUT 0.8650
179 6ZW 0.8647
180 APQ 0.8645
181 VM1 0.8643
182 NAL 0.8640
183 5JT 0.8639
184 SRO 0.8638
185 X2M 0.8635
186 JVD 0.8632
187 IQU 0.8632
188 BIE 0.8630
189 SYE 0.8628
190 4P8 0.8628
191 4YF 0.8626
192 IOP 0.8623
193 BIO 0.8619
194 7AP 0.8618
195 D8Q 0.8617
196 9BF 0.8616
197 GNG 0.8616
198 KYA 0.8611
199 PLP 0.8611
200 I59 0.8609
201 GC2 0.8607
202 KLV 0.8605
203 AYN 0.8605
204 2UD 0.8604
205 P9I 0.8601
206 89J 0.8601
207 NIY 0.8601
208 C4E 0.8601
209 M02 0.8600
210 LL1 0.8599
211 BK9 0.8596
212 D2G 0.8596
213 5AD 0.8596
214 3D8 0.8594
215 K6B 0.8593
216 RK4 0.8589
217 YKG 0.8586
218 PMM 0.8586
219 3TV 0.8585
220 K37 0.8583
221 GTV 0.8581
222 SER DNF 0.8578
223 ZSP 0.8578
224 XD9 0.8578
225 EVO 0.8576
226 G30 0.8574
227 QTS 0.8573
228 CUH 0.8564
229 2NJ 0.8564
230 GJW 0.8563
231 IKY 0.8560
232 H2B 0.8559
233 HAN 0.8556
234 UXH 0.8555
235 5TQ 0.8554
236 OAQ 0.8554
237 NQ7 0.8552
238 Q9G 0.8552
239 35K 0.8547
240 AJD 0.8546
241 DNF SER 0.8537
242 MEX 0.8535
243 CHV 0.8530
244 CU5 0.8527
245 2QU 0.8519
246 FUN 0.8511
247 4XY 0.8510
248 F4U 0.8501
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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