Receptor
PDB id Resolution Class Description Source Keywords
5CFP 2.07 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF ANEMONE STING (NEMATOSTELLA VECTENSIS) 'HUMANIZED' F276K IN COMPLEX WITH 3', 3' C-DI-GMP, C[G(3', 5 ')P]' NEMATOSTELLA VECTENSIS STING CYCLIC-DINUCLEOTIDE BINDING DOMAIN IMMUNE SYSTEM
Ref.: ANCIENT ORIGIN OF CGAS-STING REVEALS MECHANISM OF U 2',3' CGAMP SIGNALING. MOL.CELL V. 59 891 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C2E B:401;
A:401;
Valid;
Valid;
none;
none;
submit data
690.411 C20 H24 N10 O14 P2 c1nc2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5CFQ 2.1 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF ANEMONE STING (NEMATOSTELLA VECTENSIS) WITH 2',3' CGAMP, C[G(2',5')PA(3',5')P] NEMATOSTELLA VECTENSIS STING CYCLIC-DINUCLEOTIDE BINDING DOMAIN IMMUNE SYSTEM
Ref.: ANCIENT ORIGIN OF CGAS-STING REVEALS MECHANISM OF U 2',3' CGAMP SIGNALING. MOL.CELL V. 59 891 2015
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 5CFM Kd = 50 nM 4BW C20 H24 N10 O13 P2 c1nc(c2c(n....
2 5CFQ Kd < 1 nM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
3 5CFL Kd = 15 nM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
4 5CFP - C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 5CFM Kd = 50 nM 4BW C20 H24 N10 O13 P2 c1nc(c2c(n....
2 5CFQ Kd < 1 nM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
3 5CFL Kd = 15 nM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
4 5CFP - C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4EF4 Kd = 4.42 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
2 5BQX Kd = 1.6 uM 4UR C20 H24 N10 O13 P2 c1nc(c2c(n....
3 4KSY Kd = 3.79 nM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
4 4LOI Kd = 2.5 uM 1YC C20 H24 N10 O13 P2 c1nc(c2c(n....
5 4EMT Kd = 4.63 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
6 4QXO Kd = 3.12 uM 1YE C17 H14 O4 Cc1ccc2c(c....
7 4QXQ Kd = 1.99 uM 1YE C17 H14 O4 Cc1ccc2c(c....
8 4QXR Kd = 0.99 uM 1YE C17 H14 O4 Cc1ccc2c(c....
9 4LOH Kd = 5.3 uM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
10 4KBY Ka = 5400000 M^-1 C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
11 4LOK Kd = 0.26 uM 1YD C20 H24 N10 O13 P2 c1nc(c2c(n....
12 4LOL Kd = 0.49 uM 1YE C17 H14 O4 Cc1ccc2c(c....
13 5CFM Kd = 50 nM 4BW C20 H24 N10 O13 P2 c1nc(c2c(n....
14 5CFQ Kd < 1 nM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
15 5CFL Kd = 15 nM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
16 5CFP - C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: C2E; Similar ligands found: 59
No: Ligand ECFP6 Tc MDL keys Tc
1 PCG 1 0.986111
2 35G 1 0.986111
3 C2E 1 1
4 4BW 0.806818 1
5 1YD 0.806818 1
6 5GP 5GP 0.743902 0.958904
7 4UR 0.731959 1
8 6SW 0.627907 0.944444
9 1YC 0.616162 0.972222
10 6J7 0.58427 0.934211
11 2BA 0.534091 0.916667
12 CMP 0.534091 0.902778
13 GMP 0.53012 0.828947
14 1SY 0.495575 1
15 SGP 0.483871 0.825
16 6SZ 0.483871 0.916667
17 3GP 0.478261 0.92
18 1OR 0.474747 0.741176
19 5GP 0.468085 0.933333
20 G 0.468085 0.933333
21 7CH 0.467391 0.888889
22 6SX 0.462366 0.861111
23 6JR 0.457944 0.944444
24 G2R 0.457143 0.886076
25 GPX 0.451923 0.894737
26 GP3 0.44898 0.947368
27 2GP 0.446809 0.907895
28 GDP BEF 0.445545 0.851852
29 GDP 0.444444 0.921053
30 GP2 0.444444 0.886076
31 GNH 0.44 0.909091
32 P2G 0.4375 0.881579
33 G2P 0.436893 0.886076
34 GDP MG 0.435644 0.873418
35 ALF 5GP 0.431373 0.841463
36 GTP 0.431373 0.921053
37 GMV 0.431373 0.897436
38 G1R 0.427184 0.909091
39 GCP 0.427184 0.897436
40 GNP 0.423077 0.897436
41 GSP 0.423077 0.875
42 G3D 0.423077 0.933333
43 GDP AF3 0.420561 0.841463
44 BEF GDP 0.419048 0.841463
45 GTP MG 0.419048 0.873418
46 GCP G 0.415094 0.884615
47 G4P 0.415094 0.933333
48 GAV 0.415094 0.886076
49 P1G 0.414141 0.87013
50 Y9Z 0.410714 0.833333
51 G G 0.409091 0.934211
52 GDP ALF 0.407407 0.841463
53 N6R 0.40708 0.831169
54 N6S 0.40708 0.831169
55 G3A 0.403509 0.947368
56 YGP 0.401786 0.876543
57 G5P 0.4 0.947368
58 0O2 0.4 0.933333
59 GPG 0.4 0.935065
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5CFQ; Ligand: 1SY; Similar sites found: 6
This union binding pocket(no: 1) in the query (biounit: 5cfq.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3H4L ANP 0.03334 0.40278 4.27807
2 1YHM AHD 0.04319 0.40432 5.34759
3 1OGX EQU 0.02667 0.40078 6.87023
4 4J6C STR 0.01806 0.42483 6.95187
5 4WOV 3SM 0.03659 0.40068 8.02139
6 3G5N PB2 0.03021 0.41705 9.62567
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