Receptor
PDB id Resolution Class Description Source Keywords
6KU8 2.05 Å EC: 3.4.22.29 STRUCTURE OF HRV-C 3C PROTEIN WITH RUPINTRIVIR RHINOVIRUS C HRV 3C PROTEASE RUPINTRIVIR HYDROLASE
Ref.: STRUCTURE OF THE HRV-C 3C-RUPINTRIVIR COMPLEX PROVI INSIGHTS FOR INHIBITOR DESIGN. VIROL SIN V. 35 445 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AG7 A:501;
 Valid;
 Atoms found LESS than expected: % Diff = 0.116;
 submit data
600.678 C31 H41 F N4 O7 CCOC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6KU8 2.05 Å EC: 3.4.22.29 STRUCTURE OF HRV-C 3C PROTEIN WITH RUPINTRIVIR RHINOVIRUS C HRV 3C PROTEASE RUPINTRIVIR HYDROLASE
Ref.: STRUCTURE OF THE HRV-C 3C-RUPINTRIVIR COMPLEX PROVI INSIGHTS FOR INHIBITOR DESIGN. VIROL SIN V. 35 445 2020
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6KU8 - AG7 C31 H41 F N4 O7 CCOC(=O)CC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6KU8 - AG7 C31 H41 F N4 O7 CCOC(=O)CC....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3SJK - LYS PRO VAL LEU ARG THR ALA n/a n/a
2 3SJ9 - PHE ALA GLY LEU ARG GLN ALA VAL THR GLN n/a n/a
3 2XYA Kd = 200 uM 7L4 C15 H11 N O c1ccc(cc1)....
4 6KU8 - AG7 C31 H41 F N4 O7 CCOC(=O)CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AG7; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 AG7 1 1
2 CYV 0.503817 0.662338
Similar Ligands (3D)
Ligand no: 1; Ligand: AG7; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6KU8; Ligand: AG7; 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: 6ku8.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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