Receptor
PDB id Resolution Class Description Source Keywords
5WYX 2.4 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HUMAN TLR8 IN COMPLEX WITH CU-CPT8M 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
NAG B:902;
B:913;
A:901;
A:915;
A:914;
A:906;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG BMA MAN F:1;
C:1;
H:1;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
732.686 n/a O=C(N...
NAG NAG BMA MAN MAN E:1;
Invalid;
none;
submit data
n/a n/a
CU8 B:901;
A:916;
Valid;
Valid;
none;
none;
Kd = 0.22 uM
252.271 C14 H12 N4 O Cc1cc...
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: CU8; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CU8 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: CU8; Similar ligands found: 216
No: Ligand Similarity coefficient
1 KP2 0.9457
2 6JO 0.9453
3 Q8G 0.9403
4 1V4 0.9344
5 7L4 0.9315
6 LIG 0.9288
7 Q0K 0.9283
8 2QU 0.9273
9 1V3 0.9259
10 4NR 0.9255
11 6QT 0.9255
12 3QI 0.9249
13 7VF 0.9242
14 DDC 0.9238
15 40N 0.9230
16 6DQ 0.9220
17 Q4G 0.9180
18 Q8D 0.9176
19 6JM 0.9173
20 IQW 0.9161
21 7M2 0.9142
22 2JX 0.9130
23 7M5 0.9123
24 0UL 0.9107
25 0OK 0.9092
26 KOM 0.9091
27 3WL 0.9091
28 57D 0.9082
29 SER DNF 0.9079
30 DNF SER 0.9079
31 3JC 0.9078
32 A73 0.9077
33 2GE 0.9077
34 22L 0.9074
35 1Q4 0.9069
36 FCW 0.9055
37 7EH 0.9054
38 RSV 0.9052
39 TGW 0.9048
40 KW7 0.9047
41 AP6 0.9036
42 SNB 0.9033
43 F4U 0.9029
44 3WJ 0.9027
45 20D 0.9019
46 AVX 0.9018
47 0DF 0.9014
48 2QV 0.9009
49 XEV 0.8999
50 AUE 0.8998
51 51Y 0.8995
52 1V1 0.8991
53 WLH 0.8986
54 PIQ 0.8978
55 3DE 0.8975
56 FL8 0.8970
57 DFV 0.8969
58 EF2 0.8966
59 FT6 0.8961
60 AVA 0.8959
61 6XC 0.8958
62 EI1 0.8955
63 GJG 0.8948
64 BBY 0.8947
65 DFL 0.8943
66 2GQ 0.8931
67 3WN 0.8930
68 3WO 0.8930
69 47X 0.8929
70 GEN 0.8925
71 5FL 0.8923
72 KMP 0.8919
73 AWE 0.8918
74 QUE 0.8916
75 9FH 0.8913
76 QKU 0.8906
77 L1T 0.8895
78 AJD 0.8894
79 AUG 0.8894
80 1HP 0.8893
81 LP8 0.8892
82 SNJ 0.8889
83 AJ4 0.8888
84 J84 0.8887
85 JOB 0.8884
86 XYP XYP 0.8880
87 789 0.8879
88 3WK 0.8876
89 5F8 0.8873
90 8D6 0.8873
91 BIE 0.8872
92 IQQ 0.8871
93 3UG 0.8868
94 CC6 0.8868
95 CX6 0.8863
96 5DE 0.8860
97 6EL 0.8859
98 LU2 0.8858
99 6DE 0.8855
100 WVV 0.8853
101 AGI 0.8851
102 K48 0.8847
103 PQM 0.8847
104 B2L 0.8840
105 4AB 0.8829
106 LZ4 0.8829
107 27M 0.8829
108 D64 0.8828
109 5I5 0.8822
110 Y70 0.8821
111 EES 0.8816
112 5C1 0.8812
113 3Y7 0.8811
114 A05 0.8806
115 15Q 0.8800
116 AUV 0.8796
117 WCU 0.8796
118 C93 0.8793
119 LFQ 0.8790
120 L5D 0.8789
121 3D1 0.8787
122 CX4 0.8785
123 EV2 0.8785
124 XIF XYP 0.8784
125 XYP XIF 0.8784
126 4UM 0.8784
127 1FE 0.8779
128 7EL 0.8779
129 96Z 0.8771
130 H2B 0.8763
131 HBI 0.8763
132 DBE 0.8762
133 ADN 0.8757
134 H4B 0.8751
135 BIO 0.8750
136 LVY 0.8750
137 VUP 0.8746
138 AQN 0.8745
139 ZAR 0.8743
140 7FZ 0.8741
141 AV4 0.8741
142 MUR 0.8736
143 KXN 0.8736
144 B2X 0.8733
145 NAR 0.8731
146 4EU 0.8731
147 U3P 0.8727
148 PQS 0.8727
149 CUE 0.8727
150 5AD 0.8725
151 TI7 0.8721
152 DX2 0.8721
153 XYS XYS 0.8716
154 1ER 0.8710
155 555 0.8710
156 BHS 0.8710
157 TRP 0.8704
158 YZ9 0.8703
159 ZSP 0.8703
160 6J9 0.8702
161 5P3 0.8702
162 NAG 0.8684
163 TYP 0.8683
164 CP6 0.8683
165 9FG 0.8683
166 4MP 0.8678
167 6B5 0.8676
168 1SF 0.8675
169 Z21 0.8671
170 EZN 0.8669
171 8HG 0.8668
172 5F5 0.8664
173 4GU 0.8663
174 C4E 0.8659
175 92O 0.8655
176 0DJ 0.8654
177 8WB 0.8652
178 108 0.8651
179 AXX 0.8646
180 GDL 0.8642
181 AJ6 0.8640
182 XDL XYP 0.8639
183 XDH 0.8634
184 Q5M 0.8632
185 5OR 0.8632
186 6J3 0.8631
187 9BF 0.8627
188 FX5 0.8626
189 5CD 0.8621
190 DCZ 0.8616
191 9KZ 0.8613
192 EST 0.8613
193 CHQ 0.8611
194 B52 0.8609
195 4AU 0.8608
196 CWE 0.8608
197 THM 0.8606
198 JFS 0.8603
199 T98 0.8598
200 54E 0.8597
201 AJ1 0.8597
202 NPX 0.8591
203 9UL 0.8587
204 5FD 0.8584
205 89J 0.8578
206 XYS XYP 0.8574
207 BX4 0.8568
208 KLE 0.8567
209 DH2 0.8561
210 1FL 0.8560
211 OTA 0.8546
212 G14 0.8536
213 PNX 0.8529
214 28B 0.8529
215 DJL 0.8528
216 Q9G 0.8527
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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