Receptor
PDB id Resolution Class Description Source Keywords
4QBZ 2 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HUMAN TLR8 IN COMPLEX WITH DS-802 HOMO SAPIENS LEUCINE RICH REPEAT GLYCOSYLATION INNATE IMMUNITY RNA RECSSRNA RNA BINDING SECRETED STRUCTURE-BASED LIGAND DESIGNAND TLR7 AGONIST VACCINE ADJUVANTS RNA RECEPTOR ANTIVIRAANTITUMOR DRUG BINDING RNA 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 MAN BMA C:1;
Invalid;
none;
submit data
n/a n/a
NAG A:915;
B:914;
B:906;
A:910;
A:911;
B:909;
A:907;
B:915;
A:901;
A:916;
B:910;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG G:1;
D:1;
Invalid;
Invalid;
none;
none;
submit data
408.404 n/a O=C(N...
NAG NAG BMA H:1;
E:1;
Invalid;
Invalid;
none;
none;
submit data
570.545 n/a O=C(N...
NAG NAG BMA MAN F:1;
Invalid;
none;
submit data
732.686 n/a O=C(N...
D80 A:917;
B:901;
Valid;
Valid;
none;
none;
submit data
241.288 C14 H15 N3 O CCCCc...
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: D80; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 D80 1 1
2 D87 0.442857 0.844444
Similar Ligands (3D)
Ligand no: 1; Ligand: D80; Similar ligands found: 187
No: Ligand Similarity coefficient
1 XG1 0.9996
2 C09 0.9914
3 L07 0.9604
4 YE7 0.9324
5 2GQ 0.9288
6 JTF 0.9266
7 64F 0.9238
8 QUB 0.9234
9 EYA 0.9227
10 EYM 0.9217
11 EY7 0.9164
12 P83 0.9161
13 R4E 0.9150
14 FSU 0.9133
15 O82 0.9129
16 5V7 0.9108
17 TXW 0.9093
18 0SX 0.9080
19 XJ2 0.9080
20 CX4 0.9075
21 MN QAY 0.9044
22 Q5M 0.9037
23 HA6 0.9029
24 MBP 0.9003
25 ELH 0.8999
26 52F 0.8999
27 1QP 0.8995
28 5NN 0.8992
29 JYE 0.8991
30 YM6 0.8990
31 22T 0.8979
32 BDI 0.8976
33 7M2 0.8966
34 EY2 0.8963
35 ET0 0.8961
36 1CE 0.8956
37 9KZ 0.8948
38 AMR 0.8937
39 ML1 0.8921
40 3AK 0.8918
41 6XC 0.8914
42 LP8 0.8912
43 JWW 0.8911
44 B61 0.8911
45 9F8 0.8909
46 B23 0.8904
47 1X8 0.8900
48 ZEZ 0.8899
49 28S 0.8895
50 5V6 0.8894
51 YZ9 0.8893
52 CKA 0.8892
53 UN9 0.8886
54 ZEA 0.8879
55 ETV 0.8874
56 JY2 0.8873
57 XFE 0.8872
58 X2L 0.8866
59 WA2 0.8863
60 QMS 0.8862
61 5V5 0.8862
62 5PK 0.8853
63 GI2 0.8852
64 AC2 0.8848
65 96R 0.8845
66 0H5 0.8845
67 7MX 0.8844
68 DDC 0.8844
69 LI7 0.8844
70 DXK 0.8842
71 30G 0.8832
72 II4 0.8832
73 X0T 0.8830
74 ZIP 0.8826
75 2T4 0.8822
76 7L4 0.8817
77 78P 0.8813
78 5SJ 0.8812
79 7PJ 0.8812
80 34L 0.8812
81 5UH 0.8807
82 6U5 0.8805
83 RKY 0.8801
84 HDU 0.8799
85 0HY 0.8797
86 3GX 0.8796
87 Z25 0.8794
88 1Q4 0.8791
89 74Z 0.8787
90 55D 0.8774
91 B4L 0.8773
92 3WK 0.8771
93 A4G 0.8766
94 2LW 0.8766
95 YE6 0.8764
96 0FR 0.8762
97 67Y 0.8761
98 JPS 0.8759
99 M1D 0.8758
100 NEO 0.8751
101 5ER 0.8750
102 5WS 0.8749
103 0RY 0.8748
104 F91 0.8747
105 O83 0.8743
106 HWH 0.8743
107 RNP 0.8741
108 C9E 0.8741
109 C8O 0.8734
110 GI1 0.8733
111 TCR 0.8732
112 ASE 0.8730
113 SNB 0.8726
114 6JO 0.8725
115 GI4 0.8721
116 018 0.8718
117 5TQ 0.8716
118 KOM 0.8713
119 6VD 0.8706
120 QS4 0.8705
121 WG8 0.8703
122 UAY 0.8702
123 C4E 0.8701
124 SJK 0.8700
125 IOP 0.8700
126 JTA 0.8695
127 UNM 0.8694
128 8RK 0.8692
129 GNJ 0.8690
130 020 0.8686
131 IQU 0.8682
132 GNV 0.8679
133 JHY 0.8676
134 ZYV 0.8672
135 RVE 0.8670
136 LDR 0.8670
137 GNG 0.8662
138 UXH 0.8662
139 8HG 0.8660
140 FC2 0.8658
141 NIP 0.8658
142 7VF 0.8658
143 H7S 0.8656
144 092 0.8654
145 NEU 0.8650
146 9AP 0.8648
147 NPL 0.8644
148 1AJ 0.8641
149 0J2 0.8633
150 BB4 0.8630
151 JVD 0.8628
152 GZV 0.8627
153 MUX 0.8625
154 QTS 0.8625
155 96Z 0.8624
156 5WN 0.8622
157 8GK 0.8619
158 4VT 0.8605
159 35K 0.8605
160 S0I 0.8604
161 D2G 0.8604
162 EBB 0.8597
163 K6B 0.8596
164 WUL 0.8595
165 PMM 0.8593
166 LWS 0.8592
167 A0O 0.8590
168 CKI 0.8589
169 8Y7 0.8588
170 BK9 0.8588
171 KMG 0.8586
172 9BF 0.8579
173 SRO 0.8574
174 IKY 0.8574
175 M02 0.8570
176 KYA 0.8563
177 G30 0.8555
178 6PB 0.8545
179 OAL 0.8544
180 D5F 0.8540
181 VJJ 0.8537
182 2QU 0.8536
183 F95 0.8533
184 CKU 0.8532
185 SYE 0.8530
186 M01 0.8523
187 NNR 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
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