Receptor
PDB id Resolution Class Description Source Keywords
3P8N 1.9 Å EC: 3.4.21.98 CRYSTAL STRUCTURE OF HCV NS3/NS4A PROTEASE COMPLEXED WITH BI HEPATITIS C VIRUS HEPATITIS C VIRUS NS3 NS4A HALOGEN BOND SERINE PROTEASEHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: COMBINED X-RAY, NMR, AND KINETIC ANALYSES REVEAL UN BINDING CHARACTERISTICS OF THE HEPATITIS C VIRUS NS PROTEASE INHIBITOR BI 201335. J.BIOL.CHEM. V. 286 11434 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
L4T A:188;
B:188;
Valid;
Valid;
none;
none;
Ki = 0.53 nM
869.821 C40 H49 Br N6 O9 S CC(C)...
NA A:187;
B:187;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3P8N 1.9 Å EC: 3.4.21.98 CRYSTAL STRUCTURE OF HCV NS3/NS4A PROTEASE COMPLEXED WITH BI HEPATITIS C VIRUS HEPATITIS C VIRUS NS3 NS4A HALOGEN BOND SERINE PROTEASEHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: COMBINED X-RAY, NMR, AND KINETIC ANALYSES REVEAL UN BINDING CHARACTERISTICS OF THE HEPATITIS C VIRUS NS PROTEASE INHIBITOR BI 201335. J.BIOL.CHEM. V. 286 11434 2011
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3P8O Ki = 1.89 nM L5T C40 H50 N6 O9 S CC(C)C(=O)....
2 4KTC ic50 = 1 nM 1X3 C37 H51 N5 O9 S c1ccc2c(c1....
3 3P8N Ki = 0.53 nM L4T C40 H49 Br N6 O9 S CC(C)C(=O)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3P8O Ki = 1.89 nM L5T C40 H50 N6 O9 S CC(C)C(=O)....
2 4KTC ic50 = 1 nM 1X3 C37 H51 N5 O9 S c1ccc2c(c1....
3 3P8N Ki = 0.53 nM L4T C40 H49 Br N6 O9 S CC(C)C(=O)....
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: L4T; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 L4T 1 1
2 L5T 0.755102 0.940476
3 FH4 0.418079 0.732673
4 FH1 0.414773 0.732673
Similar Ligands (3D)
Ligand no: 1; Ligand: L4T; 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 : 3P8N; Ligand: L4T; 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: 3p8n.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3P8N; Ligand: L4T; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3p8n.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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