Receptor
PDB id Resolution Class Description Source Keywords
4LOI 1.89 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HSTING(H232) IN COMPLEX WITH C[G(2',5') P] HOMO SAPIENS INNATE IMMUNITY IMMUNE SYSTEM
Ref.: STRUCTURE-FUNCTION ANALYSIS OF STING ACTIVATION BY C[G(2',5')PA(3',5')P] AND TARGETING BY ANTIVIRAL DM CELL(CAMBRIDGE,MASS.) V. 154 748 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1YC B:401;
Valid;
none;
Kd = 2.5 uM
674.411 C20 H24 N10 O13 P2 c1nc(...
PO4 A:401;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
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
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4LOI Kd = 2.5 uM 1YC C20 H24 N10 O13 P2 c1nc(c2c(n....
2 4EMT Kd = 4.63 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
3 4QXO Kd = 3.12 uM 1YE C17 H14 O4 Cc1ccc2c(c....
4 4QXQ Kd = 1.99 uM 1YE C17 H14 O4 Cc1ccc2c(c....
5 4QXR Kd = 0.99 uM 1YE C17 H14 O4 Cc1ccc2c(c....
6 4LOH Kd = 5.3 uM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 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....
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: 1YC; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 1YC 1 1
2 4UR 0.878788 0.972222
3 1YD 0.752475 0.972222
4 4BW 0.752475 0.972222
5 C2E 0.616162 0.972222
6 PCG 0.616162 0.958333
7 35G 0.616162 0.958333
8 1SY 0.612069 0.972222
9 2BA 0.53 0.888889
10 CMP 0.53 0.875
11 5GP 5GP 0.518868 0.931507
12 G3A 0.483333 0.921053
13 G5P 0.479339 0.921053
14 SGP 0.457944 0.846154
15 SP1 0.45098 0.818182
16 RP1 0.45098 0.818182
17 G A A A 0.44697 0.896104
18 U A G G 0.443609 0.907895
19 APC G U 0.437037 0.883117
20 ACK 0.423077 0.835616
21 GMP 0.421569 0.802632
22 6J7 0.419643 0.907895
23 6SW 0.410714 0.916667
24 GPX 0.408333 0.918919
25 P2G 0.405405 0.905405
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QXR; Ligand: 1YE; Similar sites found: 15
This union binding pocket(no: 1) in the query (biounit: 4qxr.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2CXG GLC GLC 0.03318 0.41198 1.59574
2 4WGF HX2 0.0388 0.40954 3.19149
3 2WH8 II2 0.03594 0.4032 3.19149
4 1M2Z BOG 0.00722 0.44619 3.7234
5 3R75 PYR 0.01965 0.42568 3.7234
6 5BRP PNG 0.04538 0.4029 3.7234
7 5BVT PAM 0.01019 0.40998 4.47761
8 4ITH RCM 0.01534 0.40194 5.31915
9 5U9J GER 0.02214 0.41805 6.50888
10 4EJ1 FOL 0.02291 0.40621 7.46269
11 3G4Q MCH 0.01229 0.4233 8.21918
12 4UCC ZKW 0.01989 0.41486 9.04255
13 4BE9 7P9 0.03398 0.41282 11.1702
14 2X1L MET 0.02598 0.41671 15.4255
15 2NSX IFM 0.01205 0.42373 16.4894
Pocket No.: 2; Query (leader) PDB : 4QXR; Ligand: 1YE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4qxr.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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