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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 291 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 247 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 (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 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 6DXG ic50 = 14 uM HGJ C23 H24 N6 O3 CCn1c(cc(n....
6 6DXL Kd = 1.6 nM HG4 C34 H38 N12 O4 CCn1c(cc(n....
7 4EMT Kd = 4.63 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
8 4QXO Kd = 3.12 uM 1YE C17 H14 O4 Cc1ccc2c(c....
9 4QXQ Kd = 1.99 uM 1YE C17 H14 O4 Cc1ccc2c(c....
10 4QXR Kd = 0.99 uM 1YE C17 H14 O4 Cc1ccc2c(c....
11 4LOH Kd = 5.3 uM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
12 4KBY Ka = 5400000 M^-1 C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
13 4LOK Kd = 0.26 uM 1YD C20 H24 N10 O13 P2 c1nc(c2c(n....
14 4LOL Kd = 0.49 uM 1YE C17 H14 O4 Cc1ccc2c(c....
15 5CFM Kd = 50 nM 4BW C20 H24 N10 O13 P2 c1nc(c2c(n....
16 5CFQ Kd < 1 nM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
17 5CFL Kd = 15 nM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
18 5CFP - C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
19 5GRM Kd = 0.12 uM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: C2E; Similar ligands found: 57
No: Ligand ECFP6 Tc MDL keys Tc
1 35G 1 0.986111
2 C2E 1 1
3 PCG 1 0.986111
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 CMP 0.534091 0.902778
12 2BA 0.534091 0.916667
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 G 0.468085 0.933333
20 5GP 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 GP2 0.444444 0.886076
29 GDP 0.444444 0.921053
30 GNH 0.44 0.909091
31 P2G 0.4375 0.881579
32 G2P 0.436893 0.886076
33 GMV 0.431373 0.897436
34 GTP 0.431373 0.921053
35 ALF 5GP 0.431373 0.841463
36 G1R 0.427184 0.909091
37 GCP 0.427184 0.897436
38 G3D 0.423077 0.933333
39 9GM 0.423077 0.897436
40 GSP 0.423077 0.875
41 GNP 0.423077 0.897436
42 GDP AF3 0.420561 0.841463
43 G4P 0.415094 0.933333
44 GAV 0.415094 0.886076
45 P1G 0.414141 0.87013
46 Y9Z 0.410714 0.833333
47 GCP G 0.409091 0.894737
48 GDP ALF 0.407407 0.841463
49 ALF GDP 0.407407 0.841463
50 N6R 0.40708 0.831169
51 N6S 0.40708 0.831169
52 G G 0.40708 0.947368
53 G3A 0.403509 0.947368
54 YGP 0.401786 0.876543
55 GPG 0.4 0.935065
56 G5P 0.4 0.947368
57 0O2 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5CFQ; Ligand: 1SY; Similar sites found with APoc: 17
This union binding pocket(no: 1) in the query (biounit: 5cfq.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 6F7X MFU None
2 4CSD MFU None
3 4DDY DN6 3.20856
4 3SBZ MLI 4.27807
5 2ZUX RAM 4.27807
6 6F9G PUT 4.27807
7 3AJM 4IP 4.27807
8 3A51 VDY 4.27807
9 3H4L ANP 4.27807
10 1YHM AHD 5.34759
11 1A99 PUT 6.41711
12 1OGX EQU 6.87023
13 4J6C STR 6.95187
14 4WOV 3SM 8.02139
15 1NX4 AKG 9.09091
16 4UDG NDG 9.09091
17 3G5N PB2 9.62567
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