Receptor
PDB id Resolution Class Description Source Keywords
6CY7 2.2 Å NON-ENZYME: OTHER HUMAN STIMULATOR OF INTERFERON GENES HOMO SAPIENS HUMAN STING COMPLEX CYCLIC-DI-AMP TMEM173 ALA230 ALLELLE230A/232R IMMUNE SYSTEM
Ref.: STING POLYMER STRUCTURE REVEALS MECHANISMS FOR ACTI HYPERACTIVATION, AND INHIBITION. CELL V. 178 290 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:403;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
IMD A:402;
 Invalid;
 none;
 submit data
69.085 C3 H5 N2 c1c[n...
2BA A:401;
 Valid;
 Atoms found LESS than expected: % Diff = 0.5;
 submit data
658.412 C20 H24 N10 O12 P2 c1nc(...
View in 3D viewer
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 (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 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....
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: 2BA; Similar ligands found: 106
No: Ligand ECFP6 Tc MDL keys Tc
1 2BA 1 1
2 CMP 1 0.984848
3 RP1 0.757143 0.915493
4 SP1 0.757143 0.915493
5 1YD 0.727273 0.916667
6 4BW 0.727273 0.916667
7 1SY 0.653061 0.916667
8 1OR 0.635294 0.797468
9 4UR 0.626263 0.916667
10 7CH 0.580247 0.969697
11 6SX 0.573171 0.939394
12 6SZ 0.559524 0.970149
13 N6S 0.535354 0.901408
14 N6R 0.535354 0.901408
15 PCG 0.534091 0.902778
16 35G 0.534091 0.902778
17 C2E 0.534091 0.916667
18 1YC 0.53 0.888889
19 AF2 AF2 AF2 AF2 AF2 AF2 0.517647 0.859155
20 Y3J 0.506667 0.742857
21 RAB 0.5 0.814286
22 5CD 0.5 0.8
23 ADN 0.5 0.814286
24 ACK 0.5 0.884058
25 XYA 0.5 0.814286
26 6SW 0.494382 0.914286
27 5AD 0.493151 0.764706
28 5N5 0.486842 0.788732
29 75G 0.483146 0.878378
30 A4D 0.480519 0.788732
31 NWW 0.480519 0.753623
32 M2T 0.475 0.727273
33 MTA 0.469136 0.767123
34 CC5 0.466667 0.838235
35 EP4 0.4625 0.746667
36 DTA 0.45679 0.805556
37 QQX 0.452381 0.824324
38 A 0.447059 0.914286
39 QQY 0.447059 0.835616
40 AMP 0.447059 0.914286
41 LMS 0.447059 0.8
42 AMP MG 0.44186 0.9
43 3DH 0.440476 0.767123
44 NWQ 0.440476 0.732394
45 N5O 0.436782 0.733333
46 3AM 0.435294 0.9
47 KT2 0.434783 0.916667
48 45A 0.431818 0.888889
49 A2D 0.431818 0.942857
50 J7C 0.431818 0.74026
51 ABM 0.431818 0.888889
52 ZAS 0.430233 0.76
53 7D7 0.428571 0.760563
54 S4M 0.426966 0.658824
55 SRA 0.425287 0.864865
56 6RE 0.425287 0.730769
57 3AD 0.425 0.826087
58 2AM 0.423529 0.887324
59 A12 0.422222 0.878378
60 AP2 0.422222 0.878378
61 MAO 0.422222 0.731707
62 BA3 0.422222 0.942857
63 DSH 0.420455 0.717949
64 A3G 0.420455 0.77027
65 NEC 0.420455 0.716216
66 AOC 0.420455 0.791667
67 OZV 0.42 0.915493
68 SFG 0.419355 0.743243
69 6JR 0.419048 0.942029
70 ADP 0.417582 0.915493
71 AP5 0.417582 0.942857
72 B4P 0.417582 0.942857
73 5AS 0.417582 0.752941
74 KL2 0.416667 0.833333
75 A3N 0.41573 0.756757
76 APC 0.414894 0.878378
77 AN2 0.413043 0.902778
78 SON 0.413043 0.878378
79 AT4 0.413043 0.878378
80 ADP MG 0.413043 0.914286
81 ADP BEF 0.413043 0.914286
82 EEM 0.412371 0.682927
83 LQJ 0.411215 0.942857
84 GJV 0.411111 0.721519
85 N5A 0.411111 0.706667
86 GGZ 0.41 0.797468
87 OVE 0.409091 0.851351
88 AU1 0.408602 0.890411
89 CA0 0.408602 0.890411
90 ADX 0.408602 0.822785
91 M33 0.408602 0.902778
92 A3P 0.406593 0.942029
93 ACP 0.404255 0.890411
94 5X8 0.404255 0.756757
95 KG4 0.404255 0.890411
96 ATP 0.404255 0.915493
97 50T 0.404255 0.876712
98 HEJ 0.404255 0.915493
99 SAM 0.402062 0.682927
100 0UM 0.401961 0.691358
101 NWZ 0.4 0.717949
102 AR6 0.4 0.915493
103 AQP 0.4 0.915493
104 5FA 0.4 0.915493
105 APR 0.4 0.915493
106 PRX 0.4 0.864865
Similar Ligands (3D)
Ligand no: 1; Ligand: 2BA; Similar ligands found: 3
No: Ligand Similarity coefficient
1 5GP 5GP 0.9723
2 G G 0.9000
3 A A 0.8887
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4ksy.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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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