Receptor
PDB id Resolution Class Description Source Keywords
1ST0 1.9 Å EC: 3.-.-.- STRUCTURE OF DCPS BOUND TO M7GPPPG HOMO SAPIENS RNA DECAY EXOSOME DECAPPING HIT PROTEIN MESSENGER RNA MRNA CAP RNA BINDING PROTEIN
Ref.: INSIGHTS INTO THE STRUCTURE, MECHANISM, AND REGULATION OF SCAVENGER MRNA DECAPPING ACTIVITY MOL.CELL V. 14 67 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GTG A:651;
B:652;
Valid;
Valid;
none;
none;
submit data
803.44 C21 H30 N10 O18 P3 C[n+]...
YT3 A:701;
A:702;
A:703;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
88.906 Y [Y+3]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ST0 1.9 Å EC: 3.-.-.- STRUCTURE OF DCPS BOUND TO M7GPPPG HOMO SAPIENS RNA DECAY EXOSOME DECAPPING HIT PROTEIN MESSENGER RNA MRNA CAP RNA BINDING PROTEIN
Ref.: INSIGHTS INTO THE STRUCTURE, MECHANISM, AND REGULATION OF SCAVENGER MRNA DECAPPING ACTIVITY MOL.CELL V. 14 67 2004
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 1XMM - M7G C11 H19 N5 O11 P2 CN1CN(C2=C....
2 1ST4 - GTA C21 H30 N10 O17 P3 C[n+]1cn(c....
3 1ST0 - GTG C21 H30 N10 O18 P3 C[n+]1cn(c....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 176 families.
1 3BL9 ic50 = 43.94 nM DD2 C21 H23 Cl2 N5 O c1cc(c(c(c....
2 3BL7 ic50 = 7.62 nM DD1 C21 H24 F N5 O c1ccc(c(c1....
3 1XMM - M7G C11 H19 N5 O11 P2 CN1CN(C2=C....
4 1ST4 - GTA C21 H30 N10 O17 P3 C[n+]1cn(c....
5 1ST0 - GTG C21 H30 N10 O18 P3 C[n+]1cn(c....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 143 families.
1 3BL9 ic50 = 43.94 nM DD2 C21 H23 Cl2 N5 O c1cc(c(c(c....
2 3BL7 ic50 = 7.62 nM DD1 C21 H24 F N5 O c1ccc(c(c1....
3 1XMM - M7G C11 H19 N5 O11 P2 CN1CN(C2=C....
4 1ST4 - GTA C21 H30 N10 O17 P3 C[n+]1cn(c....
5 1ST0 - GTG C21 H30 N10 O18 P3 C[n+]1cn(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GTG; Similar ligands found: 104
No: Ligand ECFP6 Tc MDL keys Tc
1 GTG 1 1
2 GP3 0.806818 0.962025
3 GDP 7MG 0.79798 0.974684
4 6G0 0.752688 0.974684
5 GTP 0.752688 0.936709
6 MGP 0.741935 0.974684
7 GSP 0.736842 0.891566
8 GDP 0.72043 0.936709
9 GNH 0.712766 0.925
10 G1R 0.708333 0.925
11 GCP 0.690722 0.91358
12 GTA 0.688679 1
13 GNP 0.683673 0.91358
14 G3A 0.669811 0.962025
15 G2R 0.666667 0.902439
16 G 0.666667 0.924051
17 5GP 0.666667 0.924051
18 G5P 0.663551 0.962025
19 GMV 0.663265 0.91358
20 G7M 0.655914 0.962025
21 Y9Z 0.650943 0.872093
22 GFB 0.64486 0.95
23 GDR 0.64486 0.95
24 GAV 0.637255 0.902439
25 GDC 0.635514 0.925926
26 GKE 0.635514 0.925926
27 GDD 0.635514 0.925926
28 GP2 0.632653 0.902439
29 GKD 0.627273 0.925926
30 JB2 0.627273 0.95
31 6CK 0.623853 0.903614
32 GPD 0.621622 0.915663
33 GDP MG 0.62 0.890244
34 G2P 0.617647 0.902439
35 NGD 0.617391 0.974684
36 GDP BEF 0.613861 0.869048
37 GPG 0.613208 0.95
38 YGP 0.611111 0.892857
39 GDX 0.607143 0.9375
40 GCP G 0.605769 0.901235
41 CAG 0.6 0.917647
42 ALF 5GP 0.598039 0.858824
43 GTP MG 0.596154 0.890244
44 BEF GDP 0.596154 0.858824
45 JB3 0.594828 0.938272
46 GDP AF3 0.579439 0.858824
47 GDP ALF 0.579439 0.858824
48 TPG 0.571429 0.855556
49 0O2 0.568807 0.924051
50 2MD 0.561983 0.862069
51 FEG 0.55 0.894118
52 G G 0.54955 0.949367
53 MGD 0.548387 0.862069
54 GMP 0.548387 0.825
55 ZGP 0.545455 0.883721
56 MD1 0.543307 0.862069
57 G3D 0.542056 0.924051
58 CG2 0.540984 0.903614
59 MG7 0.537634 0.8625
60 U2G 0.53719 0.903614
61 G4P 0.53211 0.924051
62 PGD 0.53125 0.892857
63 G1G 0.527559 0.9875
64 DBG 0.523077 0.938272
65 GH3 0.522936 0.9125
66 FE9 0.511628 0.791667
67 DGT 0.504587 0.86747
68 3GP 0.5 0.8875
69 G4M 0.496403 0.895349
70 I2C FE2 CMO CMO 0.496124 0.824176
71 GPX 0.486726 0.8875
72 BGO 0.47619 0.9625
73 2GP 0.471154 0.9
74 U A G G 0.469231 0.949367
75 MGO 0.468468 0.879518
76 DGI 0.46789 0.86747
77 G1R G1R 0.466667 0.938272
78 GGM 0.465116 0.939024
79 IDP 0.462963 0.911392
80 G A A A 0.461538 0.9375
81 PGD O 0.452555 0.844444
82 G G U 0.443548 0.949367
83 MGQ 0.439655 0.95
84 P2G 0.435185 0.829268
85 BA3 0.433962 0.886076
86 GPC 0.432836 0.850575
87 B4P 0.429907 0.886076
88 AP5 0.429907 0.886076
89 MGV 0.428571 0.904762
90 P1G 0.427273 0.819277
91 DGP 0.425926 0.855422
92 DG 0.425926 0.855422
93 G C 0.421053 0.891566
94 G2Q 0.420168 0.902439
95 IMP 0.416667 0.898734
96 01G 0.414634 0.872093
97 5FA 0.414414 0.886076
98 AQP 0.414414 0.886076
99 A4P 0.412214 0.862069
100 ATP 0.405405 0.886076
101 G G G C 0.402878 0.926829
102 A2D 0.401869 0.886076
103 G G G RPC 0.4 0.890244
104 U G A 0.4 0.903614
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ST0; Ligand: GTG; Similar sites found: 29
This union binding pocket(no: 1) in the query (biounit: 1st0.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4CQK PIO 0.02898 0.41528 None
2 2VGD XYP XYP 0.03431 0.40105 0.917431
3 3DJE FSA 0.03913 0.40773 2.07715
4 3WDX BGC BGC GLC 0.01267 0.40458 2.34899
5 2Q4H AMP 0.0004243 0.40991 2.37389
6 5M4Q PRO 0.04488 0.40068 2.67062
7 1Z03 OCH 0.01575 0.42916 2.96736
8 2PUL ACP 0.02478 0.40021 2.96736
9 1W2D ADP 0.01082 0.429 3.01887
10 3PUR 2HG 0.03198 0.41307 3.56083
11 1O9U ADZ 0.001864 0.47668 4.1543
12 4OPC FDA 0.02437 0.40115 4.74777
13 5DA3 58V 0.02599 0.40945 4.90566
14 1C1L GAL BGC 0.03986 0.40932 5.10949
15 2HZQ STR 0.02128 0.42353 5.17241
16 1ULE GLA GAL NAG 0.01137 0.44224 5.33333
17 4ZXA H8N 0.02631 0.413 5.35714
18 2Z48 NGA 0.01367 0.42304 5.93472
19 5C79 PBU 0.04446 0.403 10.6667
20 1YQC GLV 0.009225 0.41282 10.6825
21 5FIT AP2 0.00002612 0.40307 10.8844
22 4XBA 5GP 0.000005611 0.42393 11.5
23 4XBA GMP 0.00001574 0.40562 11.5
24 2CST MAE 0.01326 0.4332 12.4629
25 3N1S 5GP 0.000009674 0.41333 12.605
26 1UPR 4IP 0.04134 0.40196 14.6341
27 1DZT TPE 0.0283 0.41453 15.3005
28 3LQV ADE 0.002948 0.48016 25.641
29 5BV3 M7G 0.0000000000002427 0.63373 48.6647
Pocket No.: 2; Query (leader) PDB : 1ST0; Ligand: GTG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1st0.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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