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 309 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 263 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 (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1130 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 6CY7 - 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
4 6CFF - 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
5 4KSY Kd = 3.79 nM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
6 4LOI Kd = 2.5 uM 1YC C20 H24 N10 O13 P2 c1nc(c2c(n....
7 6S26 - KT2 C21 H25 N9 O13 P2 c1cn(c2c1c....
8 6DXG ic50 = 14 uM HGJ C23 H24 N6 O3 CCn1c(cc(n....
9 6DXL Kd = 1.6 nM HG4 C34 H38 N12 O4 CCn1c(cc(n....
10 6DNK - 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
11 4EMT Kd = 4.63 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
12 4QXO Kd = 3.12 uM 1YE C17 H14 O4 Cc1ccc2c(c....
13 4QXQ Kd = 1.99 uM 1YE C17 H14 O4 Cc1ccc2c(c....
14 4QXR Kd = 0.99 uM 1YE C17 H14 O4 Cc1ccc2c(c....
15 4LOH Kd = 5.3 uM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
16 6IYF Kd ~ 6 uM 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
17 6A05 Kd = 12.8 nM 1YD C20 H24 N10 O13 P2 c1nc(c2c(n....
18 6A04 Kd ~ 6 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
19 6A06 Kd = 3.4 nM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
20 4KBY Ka = 5400000 M^-1 C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
21 4LOK Kd = 0.26 uM 1YD C20 H24 N10 O13 P2 c1nc(c2c(n....
22 4LOL Kd = 0.49 uM 1YE C17 H14 O4 Cc1ccc2c(c....
23 5CFM Kd = 50 nM 4BW C20 H24 N10 O13 P2 c1nc(c2c(n....
24 5CFQ Kd < 1 nM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
25 5CFL Kd = 15 nM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
26 5CFP - C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
27 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: 60
No: Ligand ECFP6 Tc MDL keys Tc
1 PCG 1 0.986111
2 C2E 1 1
3 35G 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 KT2 0.669903 1
9 6SW 0.627907 0.944444
10 1YC 0.616162 0.972222
11 6J7 0.58427 0.934211
12 CMP 0.534091 0.902778
13 2BA 0.534091 0.916667
14 GMP 0.53012 0.828947
15 1SY 0.495575 1
16 6SZ 0.483871 0.916667
17 SGP 0.483871 0.825
18 3GP 0.478261 0.92
19 1OR 0.474747 0.741176
20 G 0.468085 0.933333
21 5GP 0.468085 0.933333
22 7CH 0.467391 0.888889
23 6SX 0.462366 0.861111
24 6JR 0.457944 0.944444
25 G2R 0.457143 0.886076
26 GPX 0.451923 0.894737
27 GP3 0.44898 0.947368
28 2GP 0.446809 0.907895
29 GDP 0.444444 0.921053
30 GP2 0.444444 0.886076
31 GNH 0.44 0.909091
32 KB7 0.44 0.780488
33 P2G 0.4375 0.881579
34 G2P 0.436893 0.886076
35 GMV 0.431373 0.897436
36 ALF 5GP 0.431373 0.841463
37 GTP 0.431373 0.921053
38 G1R 0.427184 0.909091
39 GCP 0.427184 0.897436
40 9GM 0.423077 0.897436
41 G3D 0.423077 0.933333
42 GSP 0.423077 0.875
43 GNP 0.423077 0.897436
44 GDP AF3 0.420561 0.841463
45 G4P 0.415094 0.933333
46 GAV 0.415094 0.886076
47 P1G 0.414141 0.87013
48 KBD 0.412844 0.825
49 Y9Z 0.410714 0.833333
50 GCP G 0.409091 0.894737
51 GDP ALF 0.407407 0.841463
52 ALF GDP 0.407407 0.841463
53 G G 0.40708 0.947368
54 N6S 0.40708 0.831169
55 N6R 0.40708 0.831169
56 G3A 0.403509 0.947368
57 YGP 0.401786 0.876543
58 G5P 0.4 0.947368
59 GPG 0.4 0.935065
60 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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5cfq.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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