Receptor
PDB id Resolution Class Description Source Keywords
6UKM 1.74 Å NON-ENZYME: OTHER STING C-TERMINAL DOMAIN COMPLEXED WITH NON-CYCLIC DINUCLEOTI COMPOUND MSA-2 SACCHAROMYCES CEREVISIAE (STRAIN ATCC S288C), HOMO SAPIENS AGONIST STING (STIMULATOR OF INTERFERON GENES) TRANSMEMBRAPROTEIN 173 (TMEM173) IMMUNE SYSTEM IMMUNE SYSTEM-INHIBITCOMPLEX IMMUNE SYSTEM-AGONIST COMPLEX
Ref.: AN ORALLY AVAILABLE NON-NUCLEOTIDE STING AGONIST WI ANTITUMOR ACTIVITY. SCIENCE V. 369 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
QAD A:401;
 Valid;
 none;
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294.323 C14 H14 O5 S COc1c...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6UKV 1.83 Å NON-ENZYME: OTHER STING C-TERMINAL DOMAIN COMPLEXED WITH NON-CYCLIC DINUCLEOTI COMPOUND 9 SACCHAROMYCES CEREVISIAE (STRAIN ATCC S288C), HOMO SAPIENS AGONIST STING (STIMULATOR OF INTERFERON GENES) TRANSMEMBRAPROTEIN 173 (TMEM173) IMMUNE SYSTEM IMMUNE SYSTEM-INHIBITCOMPLEX IMMUNE SYSTEM-AGONIST COMPLEX
Ref.: AN ORALLY AVAILABLE NON-NUCLEOTIDE STING AGONIST WI ANTITUMOR ACTIVITY. SCIENCE V. 369 2020
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6UKZ ic50 = 4 nM QBG C28 H25 F O10 S2 COc1cc2c(c....
2 6UKV ic50 = 1.5 nM QB1 C29 H28 O10 S2 COc1cc2cc(....
3 6UKM - QAD C14 H14 O5 S COc1cc2cc(....
4 6UKW - QB7 C29 H27 F O10 S2 COc1cc2cc(....
5 6UKX ic50 = 17 nM QBA C29 H28 O10 S2 COc1cc2cc(....
6 6UKY ic50 = 10 nM QBD C29 H28 O8 S2 COc1cc(c2c....
7 6UL0 ic50 = 16 nM QBJ C29 H26 O9 S2 COc1cc2c(c....
8 6UKU ic50 = 8 nM QAV C29 H28 O8 S2 COc1cc2c(c....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6UKZ ic50 = 4 nM QBG C28 H25 F O10 S2 COc1cc2c(c....
2 6UKV ic50 = 1.5 nM QB1 C29 H28 O10 S2 COc1cc2cc(....
3 6UKM - QAD C14 H14 O5 S COc1cc2cc(....
4 6UKW - QB7 C29 H27 F O10 S2 COc1cc2cc(....
5 6UKX ic50 = 17 nM QBA C29 H28 O10 S2 COc1cc2cc(....
6 6UKY ic50 = 10 nM QBD C29 H28 O8 S2 COc1cc(c2c....
7 6UL0 ic50 = 16 nM QBJ C29 H26 O9 S2 COc1cc2c(c....
8 6UKU ic50 = 8 nM QAV C29 H28 O8 S2 COc1cc2c(c....
50% Homology Family (37)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 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 = 0.17 uM 1YC C20 H24 N10 O13 P2 c1nc(c2c(n....
7 6XNP ic50 = 7.8 uM V67 C15 H9 F2 N5 O3 c1cc(nnc1C....
8 6S26 - KT2 C21 H25 N9 O13 P2 c1cn(c2c1c....
9 6DXG ic50 = 14 uM HGJ C23 H24 N6 O3 CCn1c(cc(n....
10 6DXL Kd = 1.6 nM HG4 C34 H38 N12 O4 CCn1c(cc(n....
11 6DNK - 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
12 4EMT Kd = 4.63 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
13 4QXO Kd = 3.12 uM 1YE C17 H14 O4 Cc1ccc2c(c....
14 4QXQ Kd = 1.99 uM 1YE C17 H14 O4 Cc1ccc2c(c....
15 4QXR Kd = 0.99 uM 1YE C17 H14 O4 Cc1ccc2c(c....
16 4LOH Kd = 5.3 uM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
17 6IYF Kd ~ 6 uM 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
18 6A05 Kd = 12.8 nM 1YD C20 H24 N10 O13 P2 c1nc(c2c(n....
19 6A04 Kd ~ 6 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
20 6A06 Kd = 3.4 nM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
21 4KBY Ka = 5390000 M^-1 C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
22 4LOK Kd = 0.26 uM 1YD C20 H24 N10 O13 P2 c1nc(c2c(n....
23 4LOL Kd = 0.49 uM 1YE C17 H14 O4 Cc1ccc2c(c....
24 6XNN - V67 C15 H9 F2 N5 O3 c1cc(nnc1C....
25 5CFM Kd = 50 nM 4BW C20 H24 N10 O13 P2 c1nc(c2c(n....
26 5CFQ Kd < 1 nM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
27 5CFL Kd = 15 nM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
28 5CFP - C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
29 6UKZ ic50 = 4 nM QBG C28 H25 F O10 S2 COc1cc2c(c....
30 6UKV ic50 = 1.5 nM QB1 C29 H28 O10 S2 COc1cc2cc(....
31 6UKM - QAD C14 H14 O5 S COc1cc2cc(....
32 6UKW - QB7 C29 H27 F O10 S2 COc1cc2cc(....
33 6UKX ic50 = 17 nM QBA C29 H28 O10 S2 COc1cc2cc(....
34 6UKY ic50 = 10 nM QBD C29 H28 O8 S2 COc1cc(c2c....
35 6UL0 ic50 = 16 nM QBJ C29 H26 O9 S2 COc1cc2c(c....
36 6UKU ic50 = 8 nM QAV C29 H28 O8 S2 COc1cc2c(c....
37 5GRM Kd = 0.12 uM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: QAD; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 QAD 1 1
2 QBA 0.728814 0.844444
3 QB1 0.709677 0.844444
4 QAV 0.639344 0.860465
5 QBJ 0.597222 0.844444
6 QBG 0.544304 0.791667
7 QB7 0.52439 0.77551
8 QBD 0.5 0.860465
Similar Ligands (3D)
Ligand no: 1; Ligand: QAD; Similar ligands found: 27
No: Ligand Similarity coefficient
1 2JP 0.9206
2 OAQ 0.8996
3 P34 0.8996
4 GJW 0.8995
5 0RB 0.8989
6 OUG 0.8947
7 OQR 0.8937
8 OUA 0.8929
9 JP3 0.8923
10 5MX 0.8916
11 OT4 0.8902
12 14X 0.8881
13 SAQ 0.8873
14 ZW2 0.8794
15 4HG 0.8788
16 D4O 0.8722
17 6F3 0.8717
18 D5F 0.8707
19 0LA 0.8700
20 ESJ 0.8661
21 BTO 0.8637
22 53N 0.8619
23 6ZE 0.8612
24 D4X 0.8590
25 T21 0.8565
26 WDW 0.8560
27 4YF 0.8513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6UKV; Ligand: QB1; 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: 6ukv.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6UKV; Ligand: QB1; 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: 6ukv.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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