Receptor
PDB id Resolution Class Description Source Keywords
5OSX 1.92 Å NON-ENZYME: TRANSCRIPT_TRANSLATE TRANSLATION INITIATION FACTOR 4E IN COMPLEX WITH M7G(5'S)PPP MRNA 5' CAP ANALOG MUS MUSCULUS PROTEIN-LIGAND COMPLEX TRANSLATION INITIATION FACTOR EIF4EM7G(5-prime S)PPP(5-prime S)G PHOSPHOROTHIOLATE MRNA 5-prime CAP ANALOG TRANSLATION
Ref.: 5'-PHOSPHOROTHIOLATE DINUCLEOTIDE CAP ANALOGUES: RE FOR MESSENGER RNA MODIFICATION AND POTENT SMALL-MOL INHIBITORS OF DECAPPING ENZYMES. J. AM. CHEM. SOC. V. 140 5987 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K B:302;
Part of Protein;
none;
submit data
39.098 K [K+]
AKW B:301;
A:301;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0;
Atoms found LESS than expected: % Diff = 0;
ic50 = 0.285 uM
835.572 C21 H30 N10 O16 P3 S2 C[n+]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1L8B 1.8 Å NON-ENZYME: TRANSCRIPT_TRANSLATE COCRYSTAL STRUCTURE OF THE MESSENGER RNA 5' CAP-BINDING PROTEIN (EIF4E) BOUND TO 7-METHYLGPPPG MUS MUSCULUS EUKARYOTIC INITIATION FACTOR 4E EIF4E CAP 7-METHYLGPPPG RNA BINDING PROTEIN
Ref.: BIOPHYSICAL STUDIES OF EIF4E CAP-BINDING PROTEIN: RECOGNITION OF MRNA 5' CAP STRUCTURE AND SYNTHETIC FRAGMENTS OF EIF4G AND 4E-BP1 PROTEINS. J.MOL.BIOL. V. 319 615 2002
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 309 families.
1 5OSX ic50 = 0.285 uM AKW C21 H30 N10 O16 P3 S2 C[n+]1cn(c....
2 1L8B Kd = 0.14 uM MGP C11 H19 N5 O14 P3 C[n+]1cn(c....
3 5J5Y Ka = 82.8 M^-1 6G6 C13 H21 Cl2 N5 O16 P4 C[n+]1cn(c....
4 4TPW Kd = 19.5 uM 33R C18 H12 Cl2 N4 O4 S c1ccc(c(c1....
5 4TQB - MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
6 1EJ1 - M7G C11 H19 N5 O11 P2 CN1CN(C2=C....
7 4TQC - M7G C11 H19 N5 O11 P2 CN1CN(C2=C....
8 5J5O Ka = 102.8 M^-1 6G0 C11 H20 N5 O17 P4 C[n+]1cn(c....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 1IPB - GTA C21 H30 N10 O17 P3 C[n+]1cn(c....
2 1IPC - MGP C11 H19 N5 O14 P3 C[n+]1cn(c....
3 5OSX ic50 = 0.285 uM AKW C21 H30 N10 O16 P3 S2 C[n+]1cn(c....
4 1L8B Kd = 0.14 uM MGP C11 H19 N5 O14 P3 C[n+]1cn(c....
5 5J5Y Ka = 82.8 M^-1 6G6 C13 H21 Cl2 N5 O16 P4 C[n+]1cn(c....
6 4TPW Kd = 19.5 uM 33R C18 H12 Cl2 N4 O4 S c1ccc(c(c1....
7 4TQB - MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
8 1EJ1 - M7G C11 H19 N5 O11 P2 CN1CN(C2=C....
9 4TQC - M7G C11 H19 N5 O11 P2 CN1CN(C2=C....
10 5J5O Ka = 102.8 M^-1 6G0 C11 H20 N5 O17 P4 C[n+]1cn(c....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 221 families.
1 1IPB - GTA C21 H30 N10 O17 P3 C[n+]1cn(c....
2 1IPC - MGP C11 H19 N5 O14 P3 C[n+]1cn(c....
3 2WMC - MGP C11 H19 N5 O14 P3 C[n+]1cn(c....
4 5OSX ic50 = 0.285 uM AKW C21 H30 N10 O16 P3 S2 C[n+]1cn(c....
5 1L8B Kd = 0.14 uM MGP C11 H19 N5 O14 P3 C[n+]1cn(c....
6 5J5Y Ka = 82.8 M^-1 6G6 C13 H21 Cl2 N5 O16 P4 C[n+]1cn(c....
7 4TPW Kd = 19.5 uM 33R C18 H12 Cl2 N4 O4 S c1ccc(c(c1....
8 4TQB - MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
9 1EJ1 - M7G C11 H19 N5 O11 P2 CN1CN(C2=C....
10 4TQC - M7G C11 H19 N5 O11 P2 CN1CN(C2=C....
11 5J5O Ka = 102.8 M^-1 6G0 C11 H20 N5 O17 P4 C[n+]1cn(c....
12 2IDV - M7G C11 H19 N5 O11 P2 CN1CN(C2=C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AKW; Similar ligands found: 63
No: Ligand ECFP6 Tc MDL keys Tc
1 AKW 1 1
2 GTG 0.52459 0.951219
3 GP3 0.522523 0.914634
4 AJQ 0.515385 1
5 5GP 0.513761 0.878049
6 G 0.513761 0.878049
7 GNH 0.513274 0.879518
8 GCP 0.513043 0.869048
9 GP2 0.504425 0.858824
10 GDP 0.504425 0.890244
11 GTP 0.504348 0.890244
12 GSP 0.495726 0.915663
13 GMP 0.495146 0.783133
14 GAV 0.487395 0.926829
15 G1R 0.487179 0.879518
16 GNP 0.483051 0.869048
17 9GM 0.483051 0.869048
18 G2P 0.483051 0.858824
19 GDP 7MG 0.480315 0.926829
20 Y9Z 0.48 0.831461
21 GMV 0.478632 0.869048
22 YGP 0.472 0.850575
23 ALF 5GP 0.466102 0.818182
24 JB2 0.465116 0.903614
25 GDR 0.464567 0.903614
26 GFB 0.464567 0.903614
27 G2R 0.463415 0.858824
28 G3A 0.460938 0.914634
29 G5P 0.457364 0.914634
30 GDD 0.456693 0.880952
31 GKE 0.456693 0.880952
32 GDC 0.456693 0.880952
33 3GP 0.455357 0.843373
34 GKD 0.453846 0.880952
35 GPD 0.450382 0.872093
36 6CK 0.449612 0.860465
37 KB7 0.449153 0.761364
38 GPG 0.448 0.903614
39 ALF GDP 0.443548 0.818182
40 GDP AF3 0.443548 0.818182
41 GDP ALF 0.443548 0.818182
42 GDX 0.439394 0.891566
43 G4P 0.439024 0.878049
44 0O2 0.436508 0.878049
45 G3D 0.434426 0.878049
46 JB3 0.433824 0.892857
47 NGD 0.430657 0.926829
48 2GP 0.429825 0.855422
49 KBD 0.425197 0.781609
50 CG2 0.42446 0.860465
51 6CG 0.422414 0.91358
52 GCP G 0.421875 0.843373
53 PGD 0.42069 0.894118
54 FEG 0.42029 0.852273
55 G G 0.419847 0.914634
56 ZGP 0.417266 0.885057
57 FE9 0.413793 0.8125
58 CAG 0.412587 0.875
59 KBJ 0.412214 0.755556
60 2MD 0.411348 0.863636
61 U2G 0.410072 0.860465
62 MGD 0.402778 0.863636
63 GPX 0.401575 0.843373
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1L8B; Ligand: MGP; 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: 1l8b.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1L8B; Ligand: MGP; 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: 1l8b.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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