Receptor
PDB id Resolution Class Description Source Keywords
5osy 2.06 Å EC: 3.-.-.- HUMAN DECAPPING SCAVENGER ENZYME (HDCPS) IN COMPLEX WITH M7G PPSP(5'S)G MRNA 5' CAP ANALOG HOMO SAPIENS PROTEIN-LIGAND COMPLEX DECAPPING DCPS M7G(5-prime S)PPSP(5-prime S)GPHOSPHOROTHIOLATE MRNA 5-prime CAP ANALOG MRNA TURNOVER HYDRO
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
GOL B:402;
B:406;
B:404;
B:405;
B:403;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
AJQ B:401;
A:400;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0.596;
Atoms found MORE than expected: % Diff = 1.942;
ic50 = 0.0447 uM
851.637 C21 H30 N10 O15 P3 S3 C[n+]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3BL7 2.31 Å EC: 3.-.-.- SYNTHETIC GENE ENCODED DCPS BOUND TO INHIBITOR DG156844 HOMO SAPIENS MRNA DECAPPING ENZYME DCPS LIGAND COMPLEX CYTOPLASM HYDROLASE NONSENSE-MEDIATED MRNA DECAY NUCLEUS POLYMORPHISM STRUCTURAL GENOMICS PSI-2 PROTEIN STRUCTUREINITIATIVE ACCELERATED TECHNOLOGIES CENTER FOR GENE TO 3D STRUCTURE ATCG3D
Ref.: DCPS AS A THERAPEUTIC TARGET FOR SPINAL MUSCULAR ATROPHY. ACS CHEM.BIOL. V. 3 711 2008
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 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 5OSY ic50 = 0.0447 uM AJQ C21 H30 N10 O15 P3 S3 C[n+]1cn(c....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 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 5OSY ic50 = 0.0447 uM AJQ C21 H30 N10 O15 P3 S3 C[n+]1cn(c....
4 1XMM - M7G C11 H19 N5 O11 P2 CN1CN(C2=C....
5 1ST4 - GTA C21 H30 N10 O17 P3 C[n+]1cn(c....
6 1ST0 - GTG C21 H30 N10 O18 P3 C[n+]1cn(c....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 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 5OSY ic50 = 0.0447 uM AJQ C21 H30 N10 O15 P3 S3 C[n+]1cn(c....
4 1XMM - M7G C11 H19 N5 O11 P2 CN1CN(C2=C....
5 1ST4 - GTA C21 H30 N10 O17 P3 C[n+]1cn(c....
6 1ST0 - GTG C21 H30 N10 O18 P3 C[n+]1cn(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AJQ; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 AJQ 1 1
2 6CG 0.596154 0.91358
3 AKW 0.515385 1
4 G7M 0.5 0.914634
5 6CE 0.481203 0.842697
6 MG7 0.480769 0.819277
7 GTG 0.472441 0.951219
8 MGP 0.466102 0.926829
9 6G0 0.462185 0.926829
10 GDP 7MG 0.453846 0.926829
11 G2Q 0.451613 0.858824
12 GTA 0.450382 0.951219
13 GZ0 0.426471 0.870588
14 C1Z 0.4 0.878049
Similar Ligands (3D)
Ligand no: 1; Ligand: AJQ; 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 : 3BL7; Ligand: DD1; 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: 3bl7.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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