Receptor
PDB id Resolution Class Description Source Keywords
6XNN 2.49 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF MOUSE STING CTD COMPLEX WITH SR-717. MUS MUSCULUS AGONIST COMPLEX CLOSED CONFORMATION IMMUNITY IMMUNE SYST
Ref.: ANTITUMOR ACTIVITY OF A SYSTEMIC STING-ACTIVATING NON-NUCLEOTIDE CGAMP MIMETIC. SCIENCE V. 369 993 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
V67 A:401;
B:401;
 Valid;
Valid;
 Atoms found MORE than expected: % Diff = 2;
Atoms found MORE than expected: % Diff = 2;
 submit data
345.26 C15 H9 F2 N5 O3 c1cc(...
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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: V67; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 V67 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: V67; Similar ligands found: 14
No: Ligand Similarity coefficient
1 E91 0.9067
2 2BC 0.8806
3 3GK 0.8781
4 KYY 0.8736
5 2RB 0.8684
6 55C 0.8660
7 4BE 0.8628
8 WTI 0.8616
9 3BE 0.8599
10 38O 0.8598
11 J71 0.8596
12 BER 0.8584
13 MRE 0.8562
14 IHU 0.8549
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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