Receptor
PDB id Resolution Class Description Source Keywords
4QXR 2.37 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HSTING(S162A/G230I/Q266I) IN COMPLEX WI HOMO SAPIENS IMMUNE SYSTEM INNATE IMMUNITY CGAMP BINDING MEMBRANE
Ref.: BINDING-POCKET AND LID-REGION SUBSTITUTIONS RENDER STING SENSITIVE TO THE SPECIES-SPECIFIC DRUG DMXAA. CELL REP V. 8 1668 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:402;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
1YE A:401;
B:401;
Valid;
Valid;
none;
none;
Kd = 0.99 uM
282.291 C17 H14 O4 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6DXL 2.45 Å NON-ENZYME: OTHER LINKED AMIDOBENZIMIDAZOLE STING AGONIST HOMO SAPIENS AGONIST DNA-SENSOR CGAS TBK1 IMMUNE SYSTEM IMMUNE SYSTECOMPLEX
Ref.: DESIGN OF AMIDOBENZIMIDAZOLE STING RECEPTOR AGONIST SYSTEMIC ACTIVITY. NATURE V. 564 439 2018
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4LOI Kd = 2.5 uM 1YC C20 H24 N10 O13 P2 c1nc(c2c(n....
2 6DXG ic50 = 14 uM HGJ C23 H24 N6 O3 CCn1c(cc(n....
3 6DXL Kd = 1.6 nM HG4 C34 H38 N12 O4 CCn1c(cc(n....
4 4EMT Kd = 4.63 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
5 4QXO Kd = 3.12 uM 1YE C17 H14 O4 Cc1ccc2c(c....
6 4QXQ Kd = 1.99 uM 1YE C17 H14 O4 Cc1ccc2c(c....
7 4QXR Kd = 0.99 uM 1YE C17 H14 O4 Cc1ccc2c(c....
8 4LOH Kd = 5.3 uM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 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 5GRM Kd = 0.12 uM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
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: 1YE; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1YE 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6DXL; Ligand: HG4; 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: 6dxl.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
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