Receptor
PDB id Resolution Class Description Source Keywords
4CB5 1.5 Å EC: 7.-.-.- STRUCTURE OF INFLUENZA A H5N1 PB2 CAP-BINDING DOMAIN WITH BO ANALOGUE (COMPOUND 8F) INFLUENZA A VIRUS (A/DUCK/SHANTOU/4610/2003(H5N1)) TRANSFERASE CAP-BINDING INHIBITORS
Ref.: NEW 7-METHYL-GUANOSINE DERIVATIVES TARGETING THE IN POLYMERASE PB2 CAP-BINDING DOMAIN J.MED.CHEM. V. 56 8915 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1485;
A:1487;
A:1486;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
93G A:1484;
Valid;
none;
Kd = 13 uM
343.317 C15 H15 N6 O4 Cn1c[...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6EUW 1 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF THE CAP-BINDING DOMAIN OF THE PB2 SUBUN INFLUENZA A/H5N1 POLYMERASE BOUND TO AN AZAINDAZOLE INHIBIT INFLUENZA A VIRUS (A/DUCK/SHANTOU/4610/2003(H5N1)) INFLUENZA RNA-DEPENDENT RNA POLYMERASE PB2 SUBUNIT CAP-BINDOMAIN INHIBITOR RNA BINDING PROTEIN
Ref.: CAPPED RNA PRIMER BINDING TO INFLUENZA POLYMERASE A IMPLICATIONS FOR THE MECHANISM OF CAP-BINDING INHIB NUCLEIC ACIDS RES. V. 46 956 2018
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 4CB7 - 41G C15 H14 N5 O5 Cn1c[n+](c....
2 4CB5 Kd = 13 uM 93G C15 H15 N6 O4 Cn1c[n+](c....
3 4NCE - MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
4 4CB4 - MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
5 4EQK - MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
6 4CB6 - 29R C16 H24 N5 O5 Cn1c[n+](c....
7 6EUW Kd = 0.017 uM BYB C19 H18 F2 N6 O2 c1c(cnc2c1....
8 3WI1 - MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
9 5F79 - 4V7 C23 H27 F2 N7 O2 c1c(cnc2c1....
10 4ES5 - MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 4CB7 - 41G C15 H14 N5 O5 Cn1c[n+](c....
2 4CB5 Kd = 13 uM 93G C15 H15 N6 O4 Cn1c[n+](c....
3 4NCE - MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
4 4CB4 - MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
5 4EQK - MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
6 4CB6 - 29R C16 H24 N5 O5 Cn1c[n+](c....
7 6EUW Kd = 0.017 uM BYB C19 H18 F2 N6 O2 c1c(cnc2c1....
8 3WI1 - MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
9 5F79 - 4V7 C23 H27 F2 N7 O2 c1c(cnc2c1....
10 4ES5 - MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 6EUX - BYB C19 H18 F2 N6 O2 c1c(cnc2c1....
2 5EFC Kd = 14.1 uM GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
3 5EFA Kd = 14.7 uM MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
4 4CB7 - 41G C15 H14 N5 O5 Cn1c[n+](c....
5 4CB5 Kd = 13 uM 93G C15 H15 N6 O4 Cn1c[n+](c....
6 4NCE - MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
7 4CB4 - MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
8 4EQK - MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
9 4CB6 - 29R C16 H24 N5 O5 Cn1c[n+](c....
10 6EUW Kd = 0.017 uM BYB C19 H18 F2 N6 O2 c1c(cnc2c1....
11 3WI1 - MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
12 5F79 - 4V7 C23 H27 F2 N7 O2 c1c(cnc2c1....
13 4ES5 - MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 93G; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 93G 1 1
2 41G 0.847222 0.985507
Similar Ligands (3D)
Ligand no: 1; Ligand: 93G; Similar ligands found: 10
No: Ligand Similarity coefficient
1 ZX7 0.8850
2 4AJ 0.8820
3 E0D 0.8809
4 T5J 0.8749
5 HA1 0.8700
6 9D9 0.8699
7 S9T 0.8697
8 DZ3 0.8687
9 CNK 0.8655
10 S06 0.8594
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6EUW; Ligand: BYB; 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: 6euw.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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