Receptor
PDB id Resolution Class Description Source Keywords
4LOK 2.07 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF MSTING IN COMPLEX WITH C[G(3',5')PA(3', STIMULATOR OF INTERFERON GENES PROTEIN MUS MUSCULUS
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
1YD B:401;
Valid;
none;
Kd = 0.26 uM
674.411 C20 H24 N10 O13 P2 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KBY 2.36 Å NON-ENZYME: TRANSCRIPT_TRANSLATE MSTING/C-DI-GMP MUS MUSCULUS MOUSE STING C-DI-GMP IMMUNE SYSTEM
Ref.: NOVEL C-DI-GMP RECOGNITION MODES OF THE MOUSE INNAT ADAPTOR PROTEIN STING ACTA CRYSTALLOGR.,SECT.D V. 69 352 2013
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 4KBY Ka = 5390000 M^-1 C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
2 4LOK Kd = 0.26 uM 1YD C20 H24 N10 O13 P2 c1nc(c2c(n....
3 4LOL Kd = 0.49 uM 1YE C17 H14 O4 Cc1ccc2c(c....
4 6XNN - V67 C15 H9 F2 N5 O3 c1cc(nnc1C....
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 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 5GRM Kd = 0.12 uM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
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: 1YD; Similar ligands found: 35
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 CMP 0.727273 0.902778
9 2BA 0.727273 0.916667
10 1SY 0.646018 1
11 5GP 5GP 0.632653 0.958904
12 KT2 0.62931 1
13 RP1 0.580645 0.844156
14 SP1 0.580645 0.844156
15 G3A 0.53913 0.947368
16 G5P 0.534483 0.947368
17 6SW 0.524272 0.944444
18 1OR 0.509259 0.741176
19 6J7 0.490566 0.934211
20 APC G U 0.462687 0.909091
21 GMP 0.454545 0.828947
22 7CH 0.447619 0.888889
23 6SX 0.443396 0.861111
24 N6R 0.442623 0.831169
25 N6S 0.442623 0.831169
26 6SZ 0.435185 0.916667
27 SGP 0.435185 0.825
28 3GP 0.416667 0.92
29 G 0.409091 0.933333
30 5GP 0.409091 0.933333
31 6JR 0.406504 0.944444
32 75G 0.405405 0.8125
33 2GP 0.40367 0.907895
34 AF2 AF2 AF2 AF2 AF2 AF2 0.40367 0.792208
35 ACK 0.4 0.813333
Similar Ligands (3D)
Ligand no: 1; Ligand: 1YD; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KBY; Ligand: C2E; 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: 4kby.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
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