Receptor
PDB id Resolution Class Description Source Keywords
3UR0 2.45 Å EC: 2.-.-.- CRYSTAL STRUCTURES OF MURINE NOROVIRUS RNA-DEPENDENT RNA POL COMPLEX WITH SURAMIN MURINE NOROVIRUS RNA-DEPENDENT RNA POLYMERASE TRANSFERASE-TRANSFERASE INHIBICOMPLEX
Ref.: STRUCTURE-BASED INHIBITION OF NOROVIRUS RNA-DEPENDE POLYMERASES. J.MOL.BIOL. V. 419 198 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:516;
A:517;
A:518;
B:517;
C:518;
C:519;
C:520;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
SVR B:516;
C:516;
C:517;
Valid;
Valid;
Valid;
none;
none;
none;
ic50 = 70 nM
1297.28 C51 H40 N6 O23 S6 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3UR0 2.45 Å EC: 2.-.-.- CRYSTAL STRUCTURES OF MURINE NOROVIRUS RNA-DEPENDENT RNA POL COMPLEX WITH SURAMIN MURINE NOROVIRUS RNA-DEPENDENT RNA POLYMERASE TRANSFERASE-TRANSFERASE INHIBICOMPLEX
Ref.: STRUCTURE-BASED INHIBITION OF NOROVIRUS RNA-DEPENDE POLYMERASES. J.MOL.BIOL. V. 419 198 2012
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 307 families.
1 4NRU ic50 = 115 nM 2NG C25 H19 N3 O10 S2 Cc1ccc(cc1....
2 3UR0 ic50 = 70 nM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
3 3SFG Kd = 0.865 uM 2TU C9 H12 N2 O5 S C1=CN(C(=S....
4 3SFU - RBV C8 H12 N4 O5 c1nc(nn1[C....
5 4O4R ic50 = 0.88 uM 20V C18 H15 N4 O14 P S2 Cc1c(c(c(c....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 275 families.
1 4NRU ic50 = 115 nM 2NG C25 H19 N3 O10 S2 Cc1ccc(cc1....
2 3UR0 ic50 = 70 nM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
3 3SFG Kd = 0.865 uM 2TU C9 H12 N2 O5 S C1=CN(C(=S....
4 3SFU - RBV C8 H12 N4 O5 c1nc(nn1[C....
5 4O4R ic50 = 0.88 uM 20V C18 H15 N4 O14 P S2 Cc1c(c(c(c....
6 4LQ9 - 21D C10 H8 O6 S2 c1cc2c(ccc....
7 4NRT ic50 = 1000 nM 2NG C25 H19 N3 O10 S2 Cc1ccc(cc1....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 212 families.
1 4NRU ic50 = 115 nM 2NG C25 H19 N3 O10 S2 Cc1ccc(cc1....
2 3UR0 ic50 = 70 nM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
3 3SFG Kd = 0.865 uM 2TU C9 H12 N2 O5 S C1=CN(C(=S....
4 3SFU - RBV C8 H12 N4 O5 c1nc(nn1[C....
5 4O4R ic50 = 0.88 uM 20V C18 H15 N4 O14 P S2 Cc1c(c(c(c....
6 4LQ9 - 21D C10 H8 O6 S2 c1cc2c(ccc....
7 4NRT ic50 = 1000 nM 2NG C25 H19 N3 O10 S2 Cc1ccc(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SVR; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 SVR 1 1
2 2NG 0.5 0.796875
3 F2H 0.478723 0.875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UR0; Ligand: SVR; 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: 3ur0.bio3) has 45 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3UR0; Ligand: SVR; 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: 3ur0.bio3) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3UR0; Ligand: SVR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3ur0.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3UR0; Ligand: SVR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3ur0.bio4) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3UR0; Ligand: SVR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3ur0.bio4) has 45 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3UR0; Ligand: SVR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3ur0.bio4) has 45 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3UR0; Ligand: SVR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3ur0.bio4) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3UR0; Ligand: SVR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3ur0.bio4) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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