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 = 0.365;
Atoms found LESS than expected: % Diff = 0.365;
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 308 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 = 20.5 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 266 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 = 20.5 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 220 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 = 20.5 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 (2D)
Ligand no: 1; Ligand: AKW; Similar ligands found: 62
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 GDP 0.504425 0.890244
10 GP2 0.504425 0.858824
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 9GM 0.483051 0.869048
17 GNP 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 GDP BEF 0.474576 0.857143
23 YGP 0.472 0.850575
24 ALF 5GP 0.466102 0.818182
25 JB2 0.465116 0.903614
26 GFB 0.464567 0.903614
27 GDR 0.464567 0.903614
28 G2R 0.463415 0.858824
29 G3A 0.460938 0.914634
30 GTP MG 0.458333 0.878049
31 G5P 0.457364 0.914634
32 GDD 0.456693 0.880952
33 GDC 0.456693 0.880952
34 GKE 0.456693 0.880952
35 3GP 0.455357 0.843373
36 GKD 0.453846 0.880952
37 GPD 0.450382 0.872093
38 6CK 0.449612 0.860465
39 KB7 0.449153 0.761364
40 GPG 0.448 0.903614
41 GDP ALF 0.443548 0.818182
42 GDP AF3 0.443548 0.818182
43 GDX 0.439394 0.891566
44 G4P 0.439024 0.878049
45 0O2 0.436508 0.878049
46 G3D 0.434426 0.878049
47 JB3 0.433824 0.892857
48 NGD 0.430657 0.926829
49 2GP 0.429825 0.855422
50 KBD 0.425197 0.781609
51 CG2 0.42446 0.860465
52 6CG 0.422414 0.91358
53 PGD 0.42069 0.894118
54 FEG 0.42029 0.852273
55 ZGP 0.417266 0.885057
56 FE9 0.413793 0.8125
57 CAG 0.412587 0.875
58 KBJ 0.412214 0.755556
59 2MD 0.411348 0.863636
60 U2G 0.410072 0.860465
61 MGD 0.402778 0.863636
62 GPX 0.401575 0.843373
Similar Ligands (3D)
Ligand no: 1; Ligand: AKW; Similar ligands found: 0
No: Ligand Similarity coefficient
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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