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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 (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 4KBY Ka = 5400000 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....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 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 6DXG ic50 = 14 uM HGJ C23 H24 N6 O3 CCn1c(cc(n....
6 6DXL Kd = 1.6 nM HG4 C34 H38 N12 O4 CCn1c(cc(n....
7 4EMT Kd = 4.63 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
8 4QXO Kd = 3.12 uM 1YE C17 H14 O4 Cc1ccc2c(c....
9 4QXQ Kd = 1.99 uM 1YE C17 H14 O4 Cc1ccc2c(c....
10 4QXR Kd = 0.99 uM 1YE C17 H14 O4 Cc1ccc2c(c....
11 4LOH Kd = 5.3 uM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
12 4KBY Ka = 5400000 M^-1 C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
13 4LOK Kd = 0.26 uM 1YD C20 H24 N10 O13 P2 c1nc(c2c(n....
14 4LOL Kd = 0.49 uM 1YE C17 H14 O4 Cc1ccc2c(c....
15 5GRM Kd = 0.12 uM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 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 6DXG ic50 = 14 uM HGJ C23 H24 N6 O3 CCn1c(cc(n....
6 6DXL Kd = 1.6 nM HG4 C34 H38 N12 O4 CCn1c(cc(n....
7 4EMT Kd = 4.63 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
8 4QXO Kd = 3.12 uM 1YE C17 H14 O4 Cc1ccc2c(c....
9 4QXQ Kd = 1.99 uM 1YE C17 H14 O4 Cc1ccc2c(c....
10 4QXR Kd = 0.99 uM 1YE C17 H14 O4 Cc1ccc2c(c....
11 4LOH Kd = 5.3 uM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
12 4KBY Ka = 5400000 M^-1 C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
13 4LOK Kd = 0.26 uM 1YD C20 H24 N10 O13 P2 c1nc(c2c(n....
14 4LOL Kd = 0.49 uM 1YE C17 H14 O4 Cc1ccc2c(c....
15 5CFM Kd = 50 nM 4BW C20 H24 N10 O13 P2 c1nc(c2c(n....
16 5CFQ Kd < 1 nM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
17 5CFL Kd = 15 nM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
18 5CFP - C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
19 5GRM Kd = 0.12 uM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1YD; Similar ligands found: 38
No: Ligand ECFP6 Tc MDL keys Tc
1 4BW 1 1
2 1YD 1 1
3 4UR 0.868687 1
4 35G 0.806818 0.986111
5 C2E 0.806818 1
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 RP1 0.580645 0.844156
13 SP1 0.580645 0.844156
14 G3A 0.53913 0.947368
15 G5P 0.534483 0.947368
16 6SW 0.524272 0.944444
17 1OR 0.509259 0.741176
18 G A A A 0.496063 0.922078
19 6J7 0.490566 0.934211
20 A G 0.484375 0.934211
21 U A G G 0.48062 0.934211
22 APC G U 0.473282 0.909091
23 GMP 0.454545 0.828947
24 7CH 0.447619 0.888889
25 6SX 0.443396 0.861111
26 N6S 0.442623 0.831169
27 N6R 0.442623 0.831169
28 SGP 0.435185 0.825
29 6SZ 0.435185 0.916667
30 A G U 0.421769 0.8875
31 3GP 0.416667 0.92
32 5GP 0.409091 0.933333
33 G 0.409091 0.933333
34 A G U U 0.407895 0.8875
35 6JR 0.406504 0.944444
36 75G 0.405405 0.8125
37 2GP 0.40367 0.907895
38 ACK 0.4 0.813333
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: 76
This union binding pocket(no: 1) in the query (biounit: 4kby.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 5Y02 MXN None
2 3ZUY TCH 1.44928
3 1TUV VK3 1.75439
4 2X1L MET 1.93237
5 4SLI CNP 2.41546
6 1Q3A NGH 2.42424
7 2WH8 II2 2.89855
8 4OWK NGA 2.89855
9 5ZCT ANP 2.89855
10 1TUK PGM 2.98507
11 3P2H MTA 2.98507
12 6B2W AG2 3.38164
13 5ICK FEZ 3.38164
14 1UOU CMU 3.38164
15 1AUX AGS 3.38164
16 6CIB ADP 3.38164
17 1Y4Z PCI 3.86473
18 1BRW URA 3.86473
19 5YW5 ADE 3.91061
20 1IIU RTL 4.02299
21 2CXG GLC GLC 4.34783
22 1GY8 UDP 4.34783
23 2BIF BOG 4.34783
24 1J78 OLA 4.83092
25 5H9I XAN 4.83092
26 3B6C SDN 4.83092
27 4WAS COO 4.83092
28 2AF6 BRU 4.83092
29 1ZY7 IHP 4.83092
30 6A5Y 9CR 5.31401
31 4E28 9MZ 5.31401
32 4L77 CNL 5.31401
33 4RF7 ARG 5.31401
34 3FAL REA 5.31401
35 3U1T MLI 5.31401
36 4FXQ G9L 5.7971
37 2Q8M AMP 5.7971
38 1M48 FRG 6.01504
39 1IT7 GUN 6.28019
40 5CX6 CDP 6.76329
41 1RZM E4P 6.76329
42 6CI9 F3V 6.76329
43 3F5A SIA GAL NAG 6.76329
44 4UYW H1S 7.24638
45 2TOH HBI 7.24638
46 5X20 AOT 7.24638
47 1SO2 666 7.72947
48 3QTP 2PG 7.72947
49 1WD4 AHR 7.72947
50 4IN9 SER TRP PHE PRO 7.83133
51 4LO6 SIA GAL 7.89474
52 4TV1 36M 8.21256
53 3T3Z 9PL 8.21256
54 5JU6 BGC 8.69565
55 3WKG BGC BMA 8.69565
56 5HCN DAO 9.17874
57 6BMN PAP 9.66184
58 5EE7 5MV 10.1449
59 6FWH 5LD 10.1523
60 1RL4 BRR 10.6383
61 1VLT ASP 10.9589
62 4DDY DN6 11.1111
63 5LX9 OLB 11.1111
64 3G2Y GF4 11.1111
65 1DTL BEP 11.1801
66 2D5X L35 11.3475
67 1VR0 3SL 11.5942
68 5E70 RCD 12.0773
69 3GON PMV 12.0773
70 5ZZA LAB 13.0435
71 4K7O EKZ 13.0952
72 1ZEI CRS 13.2075
73 2BCG GER 16.9903
74 6D28 NEC 20.2899
75 2GFD RDA 20.2899
76 1RDT L79 25.6039
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