Receptor
PDB id Resolution Class Description Source Keywords
3KEE 2.4 Å EC: 3.4.21.98 HCV NS3/NS4A COMPLEXED WITH NON-COVALENT MACROCYCLIC COMPOUND TMC435 HEPATITIS C VIRUS HCV NS3 NS4A MACROCYCLE NONCOVALENT TMC435 HYDROLASE
Ref.: INDUCED-FIT BINDING OF THE MACROCYCLIC NONCOVALENT INHIBITOR TMC435 TO ITS HCV NS3/NS4A PROTEASE TARGET ANGEW.CHEM.INT.ED.ENGL. V. 49 1652 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
30B A:500;
B:500;
C:500;
D:500;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
749.939 C38 H47 N5 O7 S2 Cc1c(...
GOL C:3968;
D:3968;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
ZN A:2000;
B:2000;
C:2000;
D:2000;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KEE 2.4 Å EC: 3.4.21.98 HCV NS3/NS4A COMPLEXED WITH NON-COVALENT MACROCYCLIC COMPOUND TMC435 HEPATITIS C VIRUS HCV NS3 NS4A MACROCYCLE NONCOVALENT TMC435 HYDROLASE
Ref.: INDUCED-FIT BINDING OF THE MACROCYCLIC NONCOVALENT INHIBITOR TMC435 TO ITS HCV NS3/NS4A PROTEASE TARGET ANGEW.CHEM.INT.ED.ENGL. V. 49 1652 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3KEE - 30B C38 H47 N5 O7 S2 Cc1c(ccc2c....
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: 30B; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 30B 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 30B; 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 : 3KEE; Ligand: 30B; 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: 3kee.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3KEE; Ligand: 30B; 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: 3kee.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3KEE; Ligand: 30B; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3kee.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3KEE; Ligand: 30B; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3kee.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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