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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...
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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 293 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 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....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 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: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 21G 1 1
2 BYB 0.6 0.909091
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5WL0; Ligand: 21G; Similar sites found with APoc: 18
This union binding pocket(no: 1) in the query (biounit: 5wl0.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZGS XMM 1.11857
2 4XZ6 TMO 1.47493
3 4MPO AMP 1.96078
4 5DXT 5H5 2.7451
5 5JDA SIN 2.7451
6 3WV6 GAL BGC 3.71622
7 3WV6 GAL GLC 3.71622
8 2D6M LBT 5.03145
9 3WUC GLC GAL 5.10949
10 5DG2 GAL GLC 5.18518
11 3VV1 GAL FUC 5.625
12 3NV3 GAL NAG MAN 7.97101
13 5H9Q TD2 8.3871
14 4TXJ THM 9.12162
15 5Y02 HBX 9.34579
16 6FC1 MGP 12.4352
17 1W6O LAT 12.6866
18 6FEA HCA 14.1593
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