Receptor
PDB id Resolution Class Description Source Keywords
2XCF 2.48 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF HCV NS3 PROTEASE WITH A BORONATE INHIBI HEPATITIS C VIRUS PROTEASE BORONATE INHIBITOR VIRAL REPRODUCTION HYDROLASE
Ref.: SYNTHESIS AND EVALUATION OF NOVEL ALPHA-AMINO CYCLI BORONATES AS INHIBITORS OF HCV NS3 PROTEASE. BIOORG.MED.CHEM.LETT. V. 20 3550 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BBQ A:1182;
Valid;
none;
submit data
639.524 C32 H44 B N4 O9 B12([...
MG A:1181;
C:1041;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
ZN A:400;
B:400;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XCF 2.48 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF HCV NS3 PROTEASE WITH A BORONATE INHIBI HEPATITIS C VIRUS PROTEASE BORONATE INHIBITOR VIRAL REPRODUCTION HYDROLASE
Ref.: SYNTHESIS AND EVALUATION OF NOVEL ALPHA-AMINO CYCLI BORONATES AS INHIBITORS OF HCV NS3 PROTEASE. BIOORG.MED.CHEM.LETT. V. 20 3550 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 2XCF - BBQ C32 H44 B N4 O9 B12([C@H](....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2XCF - BBQ C32 H44 B N4 O9 B12([C@H](....
2 3KEE - 30B C38 H47 N5 O7 S2 Cc1c(ccc2c....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2XCF - BBQ C32 H44 B N4 O9 B12([C@H](....
2 3P8O Ki = 1.89 nM L5T C40 H50 N6 O9 S CC(C)C(=O)....
3 4KTC ic50 = 1 nM 1X3 C37 H51 N5 O9 S c1ccc2c(c1....
4 3P8N Ki = 0.53 nM L4T C40 H49 Br N6 O9 S CC(C)C(=O)....
5 3KEE - 30B C38 H47 N5 O7 S2 Cc1c(ccc2c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BBQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 BBQ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: BBQ; 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 : 2XCF; Ligand: BBQ; 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: 2xcf.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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