Receptor
PDB id Resolution Class Description Source Keywords
5BQX 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN STING IN COMPLEX WITH 3'2'-CGAMP HOMO SAPIENS STING 3-prime 2-prime -CGAMP IMMUNE SYSTEM
Ref.: MOLECULAR BASIS FOR THE SPECIFIC RECOGNITION OF THE CYCLIC GMP-AMP BY THE INNATE IMMUNE ADAPTOR PROTEIN PROC.NATL.ACAD.SCI.USA V. 112 8947 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4UR A:401;
Valid;
none;
Kd = 1.6 uM
674.411 C20 H24 N10 O13 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 (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 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....
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: 4UR; Similar ligands found: 24
No: Ligand ECFP6 Tc MDL keys Tc
1 4UR 1 1
2 1YC 0.878788 0.972222
3 1YD 0.868687 1
4 4BW 0.868687 1
5 PCG 0.731959 0.986111
6 C2E 0.731959 1
7 35G 0.731959 0.986111
8 1SY 0.695652 1
9 2BA 0.626263 0.916667
10 CMP 0.626263 0.902778
11 5GP 5GP 0.579439 0.958904
12 RP1 0.5 0.844156
13 SP1 0.5 0.844156
14 6SW 0.495495 0.944444
15 G3A 0.488 0.947368
16 G5P 0.484127 0.947368
17 6J7 0.464912 0.934211
18 G A A A 0.452555 0.922078
19 1OR 0.445378 0.741176
20 U A G G 0.438849 0.934211
21 APC G U 0.432624 0.909091
22 GMP 0.416667 0.828947
23 SGP 0.413793 0.825
24 7CH 0.412281 0.888889
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KSY; Ligand: 1SY; Similar sites found: 117
This union binding pocket(no: 1) in the query (biounit: 4ksy.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1NU4 MLA 0.004866 0.44162 None
2 1SS4 GSH 0.01831 0.42508 None
3 1UO4 PIH 0.01667 0.41463 None
4 1LNX URI 0.002677 0.41062 None
5 1BTN I3P 0.03151 0.40786 None
6 3IHB TRS 0.01576 0.45262 1.23967
7 3IHB GLU 0.007442 0.40999 1.23967
8 3E5P PPI 0.004469 0.4619 1.65289
9 3P3N AKG 0.007321 0.40419 1.65289
10 2Q1A 2KT 0.008282 0.40191 1.65289
11 1H2K OGA 0.00913 0.40011 1.65289
12 1PR9 NAP 0.006788 0.42264 2.06612
13 4M5P MLA 0.01181 0.42221 2.06612
14 2DTX BMA 0.01263 0.41732 2.06612
15 4O1M NAD 0.01403 0.40554 2.06612
16 3KJI ADP 0.004748 0.4054 2.06612
17 3F81 STT 0.01935 0.40404 2.18579
18 4TMK T5A 0.003542 0.47943 2.34742
19 1A69 FMB 0.005465 0.44981 2.52101
20 4PO2 ASN ARG LEU LEU LEU THR GLY 0.002583 0.4258 2.55319
21 3BL6 FMC 0.007489 0.40157 2.6087
22 2YVF NAD 0.01136 0.43512 2.89256
23 2YVF FAD 0.01099 0.43512 2.89256
24 1RYI GOA 0.01499 0.42751 2.89256
25 2XVE FAD 0.03606 0.41176 2.89256
26 1FP1 SAH 0.004441 0.40655 2.89256
27 4G1V FAD 0.01183 0.4061 2.89256
28 2YD6 FLC 0.001688 0.48492 3.30189
29 1GAD NAD 0.001507 0.44211 3.30579
30 1T8U UAP SGN IDS SGN 0.003355 0.44151 3.30579
31 1T0S BML 0.00551 0.42269 3.30579
32 2W8Q SIN 0.00879 0.40679 3.30579
33 1B74 DGN 0.01396 0.40407 3.30579
34 2H6B 3C4 0.01259 0.40221 3.30579
35 4A6F SEP 0.0002726 0.50453 3.33333
36 3VPQ GSH 0.005957 0.40224 3.43137
37 2WGC SIA GAL BGC 0.01572 0.42444 3.50877
38 4JCA CIT 0.001998 0.46107 3.59281
39 1JGS SAL 0.01257 0.4296 3.62319
40 3LTW HLZ 0.002184 0.4265 3.71901
41 1R37 NAD 0.01014 0.41628 3.71901
42 3ZGE ASP 0.01154 0.40789 3.71901
43 1FIQ MTE 0.002073 0.44074 4.10959
44 1FIQ SAL 0.002398 0.44074 4.10959
45 1FIQ FAD 0.02403 0.40007 4.10959
46 1TDF FAD 0.003689 0.4475 4.13223
47 4DQ2 BTX 0.003013 0.43248 4.13223
48 1TDF NAP 0.0177 0.4309 4.13223
49 2PTZ PAH 0.001409 0.42623 4.13223
50 1EDO NAP 0.03619 0.41511 4.13223
51 1Q3Q ANP 0.03006 0.41295 4.13223
52 1UXG FUM 0.01814 0.40944 4.13223
53 1UXG NAD 0.01814 0.40944 4.13223
54 2PWY SAH 0.008166 0.40698 4.13223
55 3S9K CIT 0.01441 0.40656 4.23729
56 1NF8 BOG 0.005625 0.41537 4.34783
57 4USQ FAD 0.01235 0.41259 4.54545
58 4QVH FLC 0.03912 0.40529 4.54545
59 1XX4 BAM 0.01858 0.40489 4.54545
60 3C1O NAP 0.0008401 0.44933 4.95868
61 3Q9T FAY 0.009304 0.42216 4.95868
62 4I71 AGV 0.004629 0.40995 4.95868
63 1XOC VAL ASP SER LYS ASN THR SER SER TRP 0.0244 0.40562 4.95868
64 1RY2 AMP 0.01118 0.40436 4.95868
65 3U4C NDP 0.01657 0.40121 4.95868
66 2BZ1 TAU 0.01523 0.42517 5.10204
67 1WHT BZS 0.005921 0.40811 5.22876
68 1H8G CHT 0.003254 0.46071 5.26316
69 3VHZ L2P GLC MAN SGA 0.04172 0.41136 5.3719
70 2VQ5 LDP 0.004222 0.4359 5.47264
71 2XDQ MGX 0.001345 0.45975 5.78512
72 1IYE PGU 0.002029 0.4425 5.78512
73 1GSA ADP 0.01571 0.42009 6.19835
74 3I7S PYR 0.009613 0.41155 6.19835
75 2Q3M MLA 0.01703 0.40673 6.19835
76 1GSA GSH 0.02799 0.40386 6.19835
77 1TU3 GNP 0.005782 0.41627 6.32911
78 2CKM AA7 0.000214 0.49725 6.61157
79 3QV9 QV7 0.005564 0.40345 6.61157
80 1ULE GLA GAL NAG 0.009496 0.41179 6.66667
81 1NN5 ANP 0.0006019 0.46344 6.97674
82 1NN5 2DT 0.0006019 0.46344 6.97674
83 1L1Q 9DA 0.003356 0.4175 6.98925
84 1T3D CYS 0.002072 0.43451 7.02479
85 1H9G COA MYR 0.008426 0.41091 7.02479
86 4O8A 2OP 0.01931 0.40408 7.02479
87 2WCV FUC 0.002099 0.40921 7.14286
88 1Y1A GSH 0.009041 0.44213 7.65027
89 3QDW A2G 0.01007 0.41775 7.69231
90 3QDY A2G GAL 0.008652 0.41366 7.69231
91 3QDT A2G GAL 0.01219 0.40679 7.69231
92 3P0K FAD 0.009859 0.40201 7.85124
93 3L24 GOA 0.009309 0.41938 8.26446
94 4KCF AKM 0.00518 0.41511 8.26446
95 4F8L GAL 0.01469 0.42601 8.27586
96 4M51 BEZ 0.003497 0.43177 8.67769
97 1V6A TRE 0.005798 0.40272 9.09091
98 2XK9 XK9 0.009596 0.41732 9.91736
99 1Z44 NPO 0.02818 0.41091 9.91736
100 3BY8 MLT 0.005084 0.4173 10.5634
101 1DXY COI 0.001192 0.46226 10.7438
102 3CBG FER 0.004188 0.43607 10.7759
103 3CBG 4FE 0.008079 0.43053 10.7759
104 2NLI FMN 0.0172 0.41986 11.157
105 2NLI LAC 0.0172 0.41986 11.157
106 1YAG ATP 0.007457 0.40861 12
107 2F01 BTN 0.0152 0.43111 12.5984
108 2F01 BTQ 0.0152 0.43111 12.5984
109 4RJK PYR 0.01824 0.42101 12.8099
110 3PNL ADP 0.003031 0.42296 13.2231
111 3L6R MLI 0.01127 0.40201 13.2231
112 3SCH TB6 0.003558 0.41751 13.6364
113 2DKH FAD 0.01042 0.41464 14.4628
114 2V5E SCR 0.002995 0.45223 14.8515
115 2YBQ UP2 0.01177 0.41564 15.7025
116 2PT9 2MH 0.01157 0.41381 16.1157
117 4CIB 7UZ 0.002745 0.416 20.6612
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