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Receptor
PDB id Resolution Class Description Source Keywords
4KSY 1.88 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF STING IN COMPLEX WITH CGAMP HOMO SAPIENS INNATE IMMUNITY IMMUNE SYSTEM
Ref.: CYCLIC GMP-AMP CONTAINING MIXED PHOSPHODIESTER LINK AN ENDOGENOUS HIGH-AFFINITY LIGAND FOR STING. MOL.CELL V. 51 226 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1SY A:500;
Valid;
none;
Kd = 3.79 nM
674.411 C20 H24 N10 O13 P2 c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KSY 1.88 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF STING IN COMPLEX WITH CGAMP HOMO SAPIENS INNATE IMMUNITY IMMUNE SYSTEM
Ref.: CYCLIC GMP-AMP CONTAINING MIXED PHOSPHODIESTER LINK AN ENDOGENOUS HIGH-AFFINITY LIGAND FOR STING. MOL.CELL V. 51 226 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 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....
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: 1SY; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 1SY 1 1
2 4UR 0.695652 1
3 CMP 0.653061 0.902778
4 2BA 0.653061 0.916667
5 4BW 0.646018 1
6 1YD 0.646018 1
7 1YC 0.612069 0.972222
8 RP1 0.509615 0.844156
9 SP1 0.509615 0.844156
10 PCG 0.495575 0.986111
11 C2E 0.495575 1
12 35G 0.495575 0.986111
13 1OR 0.453782 0.741176
14 C2X 0.435028 0.8
15 N6R 0.419847 0.831169
16 N6S 0.419847 0.831169
17 6SX 0.417391 0.861111
18 6SW 0.415254 0.944444
19 6SZ 0.410256 0.916667
20 7CH 0.408696 0.888889
21 6JR 0.407692 0.944444
22 6J7 0.4 0.934211
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KSY; Ligand: 1SY; Similar sites found with APoc: 24
This union binding pocket(no: 1) in the query (biounit: 4ksy.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 3C88 ARG ARG GLY CYS NH2 2.47934
2 1WLJ U5P 3.1746
3 2Z3U CRR 3.30579
4 2XNJ NAP 3.30579
5 4XTX 590 3.71901
6 3E9I XAH 4.13223
7 1YKJ FAD 4.13223
8 5X40 ACP 4.13223
9 2EIX FAD 4.54545
10 5EK3 5PK 4.54545
11 4L1F FAD 4.95868
12 2HBL AMP 5.3719
13 1EGD FAD 5.3719
14 1X7D ORN 6.19835
15 2GTE VA 6.45161
16 2JEV NHQ 7.47126
17 1PVC ILE SER GLU VAL 8.26446
18 2E56 MYR 8.33333
19 5WHT SIA GAL GLC 10.1449
20 3QF7 ANP 14
21 5VW2 NAP 18.595
22 5VW2 FDA 18.595
23 5BNW 12V 20.6612
24 4GYW UDP 20.6612
Pocket No.: 2; Query (leader) PDB : 4KSY; 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: 2) in the query (biounit: 4ksy.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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