Receptor
PDB id Resolution Class Description Source Keywords
5CFM 1.99 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF ANEMONE STING (NEMATOSTELLA VECTENSIS) WITH 3', 3' CGAMP, C[G(3', 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4BW A:401;
Valid;
Atoms found MORE than expected: % Diff = 2;
Kd = 50 nM
674.411 C20 H24 N10 O13 P2 c1nc(...
FLC A:403;
B:402;
A:402;
B:401;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
189.1 C6 H5 O7 C(C(=...
View in 3D viewer
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: 4BW; Similar ligands found: 37
No: Ligand ECFP6 Tc MDL keys Tc
1 4BW 1 1
2 1YD 1 1
3 4UR 0.868687 1
4 C2E 0.806818 1
5 35G 0.806818 0.986111
6 PCG 0.806818 0.986111
7 1YC 0.752475 0.972222
8 2BA 0.727273 0.916667
9 CMP 0.727273 0.902778
10 1SY 0.646018 1
11 5GP 5GP 0.632653 0.958904
12 SP1 0.580645 0.844156
13 RP1 0.580645 0.844156
14 G3A 0.53913 0.947368
15 G5P 0.534483 0.947368
16 6SW 0.524272 0.944444
17 1OR 0.509259 0.741176
18 G A A A 0.496063 0.922078
19 6J7 0.490566 0.934211
20 U A G G 0.48062 0.934211
21 APC G U 0.473282 0.909091
22 GMP 0.454545 0.828947
23 7CH 0.447619 0.888889
24 6SX 0.443396 0.861111
25 N6S 0.442623 0.831169
26 N6R 0.442623 0.831169
27 SGP 0.435185 0.825
28 6SZ 0.435185 0.916667
29 U G A 0.428571 0.8875
30 A G U 0.421769 0.8875
31 3GP 0.416667 0.92
32 G 0.409091 0.933333
33 5GP 0.409091 0.933333
34 6JR 0.406504 0.944444
35 75G 0.405405 0.8125
36 2GP 0.40367 0.907895
37 ACK 0.4 0.813333
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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