Receptor
PDB id Resolution Class Description Source Keywords
4NRT 2.02 Å EC: 7.-.-.- HUMAN NOROVIRUS POLYMERASE BOUND TO COMPOUND 6 (SURAMIN DERI NORWALK-LIKE VIRUS RNA DEPENDENT RNA POLYMERASE VIRAL PROTEIN-TRANSCRIPTION INCOMPLEX
Ref.: STRUCTURAL BASES OF NOROVIRUS RNA DEPENDENT RNA POL INHIBITION BY NOVEL SURAMIN-RELATED COMPOUNDS. PLOS ONE V. 9 91765 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2NG A:601;
Valid;
none;
ic50 = 1000 nM
585.562 C25 H19 N3 O10 S2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4NRT 2.02 Å EC: 7.-.-.- HUMAN NOROVIRUS POLYMERASE BOUND TO COMPOUND 6 (SURAMIN DERI NORWALK-LIKE VIRUS RNA DEPENDENT RNA POLYMERASE VIRAL PROTEIN-TRANSCRIPTION INCOMPLEX
Ref.: STRUCTURAL BASES OF NOROVIRUS RNA DEPENDENT RNA POL INHIBITION BY NOVEL SURAMIN-RELATED COMPOUNDS. PLOS ONE V. 9 91765 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 4LQ9 - 21D C10 H8 O6 S2 c1cc2c(ccc....
2 4NRT ic50 = 1000 nM 2NG C25 H19 N3 O10 S2 Cc1ccc(cc1....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 211 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 166 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: 2NG; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2NG 1 1
2 SVR 0.5 0.796875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4NRT; Ligand: 2NG; Similar sites found: 21
This union binding pocket(no: 1) in the query (biounit: 4nrt.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3HQP ATP 0.03046 0.4006 1.2024
2 2FKA BEF 0.004648 0.41039 1.55039
3 4PAB THG 0.004624 0.4497 1.71103
4 3F5O UOC COA 0.02668 0.40805 2.02703
5 3FJO FAD 0.01532 0.41766 2.09125
6 1V59 FAD 0.02506 0.43566 2.09205
7 4WQM FAD 0.01641 0.42111 2.14724
8 3W2E FAD 0.02126 0.43224 2.58303
9 3W2E NAD 0.02126 0.43224 2.58303
10 2CDU FAD 0.031 0.42198 2.6616
11 1TLL FAD 0.02701 0.40575 2.6616
12 4B7P 9UN 0.03075 0.42842 3.04348
13 4J36 1HR 0.04217 0.41867 3.42205
14 1W0H AMP 0.01098 0.40466 3.92157
15 2KCE D16 0.02916 0.41924 4.92424
16 1UZD CAP 0.01044 0.4175 5.22388
17 1MFI FHC 0.003305 0.41754 6.14035
18 1WDD CAP 0.01039 0.4162 10.1562
19 1QX4 FAD 0.02019 0.42808 10.8365
20 3IT7 TLA 0.007555 0.41814 12.0879
21 4A91 GLU 0.003163 0.43493 14.7651
Feedback