Receptor
PDB id Resolution Class Description Source Keywords
5GMF 2.5 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF MONKEY TLR7 IN COMPLEX WITH GUANOSINE A MACACA MULATTA IMMUNE SYSTEM TLR7 INNATE IMMUNITY SSRNA RECOGNITON IMMUSYSTEM-RNA COMPLEX
Ref.: STRUCTURAL ANALYSIS REVEALS THAT TOLL-LIKE RECEPTOR DUAL RECEPTOR FOR GUANOSINE AND SINGLE-STRANDED RNA IMMUNITY V. 45 737 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG NAG C:904;
D:905;
A:903;
A:905;
B:907;
B:904;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
408.404 n/a O=C(N...
NAG D:910;
B:903;
D:904;
B:910;
A:908;
B:909;
D:909;
D:907;
C:907;
A:907;
B:906;
C:909;
C:906;
D:908;
C:903;
C:910;
C:908;
A:902;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
GMP C:901;
B:901;
C:902;
D:901;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 1 uM
283.241 C10 H13 N5 O5 c1nc2...
CA B:902;
A:901;
D:903;
D:902;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
U U U U H:1;
G:1;
F:1;
E:1;
Valid;
Valid;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0.21;
Atoms found LESS than expected: % Diff = 0.21;
Atoms found LESS than expected: % Diff = 0.21;
Atoms found LESS than expected: % Diff = 0.21;
submit data
996.464 n/a [P+](...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5GMH 2.2 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF MONKEY TLR7 IN COMPLEX WITH R848 MACACA MULATTA IMMUNE SYSTEM TLR7 INNATE IMMUNITY SSRNA RECOGNITON
Ref.: STRUCTURAL ANALYSIS REVEALS THAT TOLL-LIKE RECEPTOR DUAL RECEPTOR FOR GUANOSINE AND SINGLE-STRANDED RNA IMMUNITY V. 45 737 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 5GMF Kd = 1 uM GMP C10 H13 N5 O5 c1nc2c(n1[....
2 5GMH Kd = 0.49 uM RX8 C17 H22 N4 O2 CCOCc1nc2c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 families.
1 5GMF Kd = 1 uM GMP C10 H13 N5 O5 c1nc2c(n1[....
2 5GMH Kd = 0.49 uM RX8 C17 H22 N4 O2 CCOCc1nc2c....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 4QBZ - D80 C14 H15 N3 O CCCCc1nc2c....
2 4R07 Kd = 55 uM URI C9 H12 N2 O6 C1=CN(C(=O....
3 3W3J - C09 C13 H14 N4 O CCOCc1[nH]....
4 4QC0 - XG1 C14 H16 N4 CCCCn1cc2c....
5 3WN4 - D87 C15 H16 N2 O CCCCc1cc2c....
6 3W3K - L07 C13 H13 N3 S CCCc1nc2c(....
7 5AWB - M0A C22 H25 N5 CCCCc1nc2c....
8 4R08 Kd = 55 uM URI C9 H12 N2 O6 C1=CN(C(=O....
9 3W3L - RX8 C17 H22 N4 O2 CCOCc1nc2c....
10 3W3N - RX8 C17 H22 N4 O2 CCOCc1nc2c....
11 4R0A Kd = 55 uM URI C9 H12 N2 O6 C1=CN(C(=O....
12 5AWD - IDQ C22 H25 N5 CCCCc1nc2c....
13 5GMF Kd = 1 uM GMP C10 H13 N5 O5 c1nc2c(n1[....
14 5GMH Kd = 0.49 uM RX8 C17 H22 N4 O2 CCOCc1nc2c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GMP; Similar ligands found: 114
No: Ligand ECFP6 Tc MDL keys Tc
1 GMP 1 1
2 5GP 0.732394 0.866667
3 G 0.732394 0.866667
4 3GP 0.704225 0.853333
5 GDP 0.684211 0.88
6 GNH 0.675325 0.868421
7 GP3 0.671053 0.857143
8 GP2 0.662338 0.846154
9 GTP 0.658228 0.88
10 2GP 0.657534 0.866667
11 GDP MG 0.64557 0.833333
12 G2P 0.641975 0.846154
13 GSP 0.641975 0.835443
14 GDP BEF 0.6375 0.8125
15 ALF 5GP 0.6375 0.802469
16 GMV 0.6375 0.857143
17 GPG 0.635294 0.87013
18 GCP 0.62963 0.857143
19 G1R 0.62963 0.868421
20 GAV 0.626506 0.846154
21 GKE 0.625 0.87013
22 GDD 0.625 0.87013
23 GDC 0.625 0.87013
24 GNP 0.621951 0.857143
25 BEF GDP 0.614458 0.802469
26 GTP MG 0.614458 0.833333
27 GCP G 0.607143 0.844156
28 GDP ALF 0.593023 0.802469
29 GDP AF3 0.593023 0.802469
30 G G 0.590909 0.844156
31 G4P 0.588235 0.866667
32 G2R 0.586207 0.846154
33 G3D 0.583333 0.866667
34 P2G 0.576923 0.815789
35 SGP 0.576923 0.78481
36 GFB 0.565217 0.846154
37 GDR 0.565217 0.846154
38 GKD 0.56383 0.87013
39 P1G 0.5625 0.805195
40 0O2 0.561798 0.866667
41 YGP 0.56044 0.792683
42 6CK 0.55914 0.825
43 G3A 0.55914 0.857143
44 Y9Z 0.554348 0.817073
45 G5P 0.553191 0.857143
46 NOS 0.549296 0.940298
47 GTG 0.548387 0.825
48 JB2 0.547368 0.846154
49 GPD 0.541667 0.814815
50 GDX 0.541667 0.857143
51 U2G 0.54 0.848101
52 GDP 7MG 0.536842 0.822785
53 C2E 0.53012 0.828947
54 PCG 0.53012 0.84
55 35G 0.53012 0.84
56 CG2 0.529412 0.848101
57 5GP 5GP 0.52381 0.815789
58 MG7 0.520548 0.957143
59 JB3 0.514852 0.835443
60 G A A A 0.504762 0.857143
61 U A G G 0.5 0.844156
62 FEG 0.495146 0.77381
63 NGD 0.495146 0.846154
64 G U34 0.490385 0.825
65 ZGP 0.490385 0.764706
66 GH3 0.488889 0.855263
67 DGP 0.487805 0.797468
68 DG 0.487805 0.797468
69 G G U 0.484848 0.820513
70 2MD 0.481132 0.785714
71 G C 0.481132 0.835443
72 BGO 0.480769 0.8125
73 GPX 0.478261 0.828947
74 XTS 0.472973 0.913043
75 DGI 0.471264 0.810127
76 CAG 0.46789 0.776471
77 MGD 0.46789 0.785714
78 I2C FE2 CMO CMO 0.463636 0.730337
79 TPG 0.45614 0.741573
80 FE9 0.455357 0.684211
81 4BW 0.454545 0.828947
82 1YD 0.454545 0.828947
83 GGM 0.453704 0.792683
84 G G G RPC 0.453704 0.7875
85 SNI 0.453333 0.898551
86 PGD 0.451327 0.814815
87 MD1 0.451327 0.785714
88 DGT 0.450549 0.810127
89 APC G U 0.45045 0.797468
90 DBG 0.443478 0.835443
91 G1R G1R 0.443478 0.835443
92 13A 0.441558 0.768293
93 GPC 0.441441 0.795181
94 PGD O 0.439655 0.75
95 DG DG 0.43299 0.802469
96 G4M 0.430894 0.797619
97 G G G C 0.429825 0.802469
98 A G C C 0.426087 0.822785
99 U G A 0.424 0.825
100 1YC 0.421569 0.802632
101 AD3 0.421053 0.882353
102 4UR 0.416667 0.828947
103 G C C C 0.411765 0.8125
104 ADN 0.410959 0.882353
105 RAB 0.410959 0.882353
106 XYA 0.410959 0.882353
107 G1G 0.408696 0.814815
108 1DA 0.407895 0.882353
109 AC2 0.407895 0.797297
110 IMP 0.406977 0.84
111 A G U 0.404762 0.825
112 3ZE 0.404494 0.772152
113 MZR 0.402778 0.838235
114 CFE 0.4 0.857143
Ligand no: 2; Ligand: U U U U ; Similar ligands found: 45
No: Ligand ECFP6 Tc MDL keys Tc
1 U U U U 1 1
2 U U 0.839506 0.984848
3 UTP U U U 0.75 0.953846
4 U A A U 0.594828 0.866667
5 CTP C C C C 0.527778 0.913043
6 UA3 0.518072 0.939394
7 U3P 0.518072 0.939394
8 UDP UDP 0.511364 0.939394
9 UPU 0.5 0.940298
10 PUP 0.485149 0.913043
11 U5P 0.476744 0.954545
12 A U C C 0.472868 0.807692
13 UDP GAL 0.470588 0.913043
14 G C C C 0.468254 0.833333
15 UDP 0.461538 0.940298
16 44P 0.460674 0.9
17 C C 0.46 0.9
18 A U 0.452991 0.828947
19 U G A 0.444444 0.8
20 G G G C 0.44 0.822785
21 G G G RPC 0.438017 0.807692
22 U2P 0.431818 0.925373
23 UTP 0.431579 0.940298
24 CSQ 0.427273 0.851351
25 CSV 0.427273 0.851351
26 2KH 0.427083 0.913043
27 URI 0.426829 0.808824
28 U 0.426829 0.808824
29 UNP 0.418367 0.913043
30 A G U 0.416058 0.8
31 660 0.413462 0.9
32 UPG 0.413462 0.913043
33 URM 0.413462 0.9
34 GDU 0.413462 0.913043
35 GUD 0.413462 0.913043
36 UFM 0.413462 0.913043
37 CJB 0.411765 0.794118
38 Y6W 0.409524 0.863014
39 APU 0.404959 0.853333
40 UDH 0.403846 0.815789
41 A G C C 0.403101 0.820513
42 UDX 0.401869 0.913043
43 U2F 0.401869 0.863014
44 UPF 0.401869 0.863014
45 UAD 0.401869 0.913043
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5GMH; Ligand: RX8; Similar sites found: 5
This union binding pocket(no: 1) in the query (biounit: 5gmh.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Y88 2ER 0.02071 0.41294 2.86885
2 2I6A 5I5 0.006304 0.41723 3.47826
3 1U4J MAN 0.01046 0.40203 5.08475
4 5GVL GI8 0.04098 0.40162 7.01357
5 5GVL PLG 0.04098 0.40162 7.01357
Pocket No.: 2; Query (leader) PDB : 5GMH; Ligand: RX8; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5gmh.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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