Receptor
PDB id Resolution Class Description Source Keywords
5WL0 2.4 Å EC: 7.-.-.- CO-CRYSTAL STRUCTURE OF INFLUENZA A H3N2 PB2 (241-741) BOUND INFLUENZA A VIRUS (STRAIN A/UDORN/307/H3N2) POLYMERASE BASIC PROTEIN 2 VIRAL PROTEIN-INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR THERAPEUTIC INHIBITION OF INFL POLYMERASE PB2 SUBUNIT. SCI REP V. 7 9385 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
21G A:801;
Valid;
none;
Kd = 0.67 nM
399.394 C20 H19 F2 N5 O2 c1c(c...
PEG A:802;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5WL0 2.4 Å EC: 7.-.-.- CO-CRYSTAL STRUCTURE OF INFLUENZA A H3N2 PB2 (241-741) BOUND INFLUENZA A VIRUS (STRAIN A/UDORN/307/H3N2) POLYMERASE BASIC PROTEIN 2 VIRAL PROTEIN-INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR THERAPEUTIC INHIBITION OF INFL POLYMERASE PB2 SUBUNIT. SCI REP V. 7 9385 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 5FMM - MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
2 5WL0 Kd = 0.67 nM 21G C20 H19 F2 N5 O2 c1c(cnc2c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 families.
1 5FMM - MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
2 5WL0 Kd = 0.67 nM 21G C20 H19 F2 N5 O2 c1c(cnc2c1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 5FMM - MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
2 5WL0 Kd = 0.67 nM 21G C20 H19 F2 N5 O2 c1c(cnc2c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 21G; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 21G 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5WL0; Ligand: 21G; Similar sites found: 4
This union binding pocket(no: 1) in the query (biounit: 5wl0.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5DXT 5H5 0.007002 0.40722 2.7451
2 5DG2 GAL GLC 0.003377 0.45703 5.18518
3 3SXF BK5 0.0235 0.40132 6.40496
4 1W6O LAT 0.009446 0.4288 12.6866
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