-->
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 291 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 247 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 209 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: 60
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 G 0.513761 0.878049
6 5GP 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 GFB 0.464567 0.903614
26 GDR 0.464567 0.903614
27 G2R 0.463415 0.858824
28 G3A 0.460938 0.914634
29 G5P 0.457364 0.914634
30 GKE 0.456693 0.880952
31 GDC 0.456693 0.880952
32 GDD 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 GPG 0.448 0.903614
38 GDP ALF 0.443548 0.818182
39 ALF GDP 0.443548 0.818182
40 GDP AF3 0.443548 0.818182
41 GDX 0.439394 0.891566
42 G4P 0.439024 0.878049
43 0O2 0.436508 0.878049
44 G3D 0.434426 0.878049
45 JB3 0.433824 0.892857
46 NGD 0.430657 0.926829
47 2GP 0.429825 0.855422
48 CG2 0.42446 0.860465
49 6CG 0.422414 0.91358
50 GCP G 0.421875 0.843373
51 PGD 0.42069 0.894118
52 FEG 0.42029 0.852273
53 G G 0.419847 0.914634
54 ZGP 0.417266 0.885057
55 FE9 0.413793 0.8125
56 CAG 0.412587 0.875
57 2MD 0.411348 0.863636
58 U2G 0.410072 0.860465
59 MGD 0.402778 0.863636
60 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: 11
This union binding pocket(no: 1) in the query (biounit: 1l8b.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2OBD 2OB 3.15789
2 5A9A UTP 3.15789
3 4CS9 AMP 3.7037
4 3O84 HTJ 4.21053
5 1SZ0 M6P 4.73684
6 6EOZ 58K 5.26316
7 4LAX FK5 7.89474
8 5FYR INS 8.94737
9 5D9O BGC BGC BGC BGC 9.47368
10 5ML3 DL3 10.7383
11 1FDQ HXA 13.7405
Pocket No.: 2; Query (leader) PDB : 1L8B; Ligand: MGP; Similar sites found with APoc: 24
This union binding pocket(no: 2) in the query (biounit: 1l8b.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 4QRH 0O2 None
2 1A4R GNH 1.57895
3 1A4R GDP 1.57895
4 5Z2F NAP 2.10526
5 2TPS TPS 2.10526
6 2ZW5 COA 2.63158
7 3U2U UDP 2.63158
8 3HIW C2X 2.63158
9 1MO9 KPC 3.15789
10 1MO9 FAD 3.15789
11 5UY8 AMZ 3.68421
12 5UY8 8UM 3.68421
13 1GET NAP 4.21053
14 1GET FAD 4.21053
15 5KMS FAD 4.21053
16 1DUB CAA 4.73684
17 2RAB NAD 5.26316
18 5MJI 7O6 5.26316
19 1PJS NAD 5.26316
20 4X7G 3Y8 5.78947
21 5MGD GLC GAL GAL 6.84211
22 4NMC FAD 6.84211
23 5HCV 60R 6.84211
24 2X3F APC 9.47368
APoc FAQ
Feedback