Receptor
PDB id Resolution Class Description Source Keywords
4JMU 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HIV MATRIX RESIDUES 1-111 IN COMPLEX WI INHIBITOR HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (NISOLATE) STRUCTURAL PROTEIN MATRIX HYDROLASE-HYDROLASE INHIBITOR COM
Ref.: ENANTIOMERIC ATROPISOMERS INHIBIT HCV POLYMERASE AN MATRIX: CHARACTERIZING HINDERED BOND ROTATIONS AND SELECTIVITY. J.MED.CHEM. V. 57 1944 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1ML A:202;
Valid;
none;
ic50 = 3.4 uM
544.638 C32 H36 N2 O6 CC1CC...
SO4 A:201;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4JMU 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HIV MATRIX RESIDUES 1-111 IN COMPLEX WI INHIBITOR HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (NISOLATE) STRUCTURAL PROTEIN MATRIX HYDROLASE-HYDROLASE INHIBITOR COM
Ref.: ENANTIOMERIC ATROPISOMERS INHIBIT HCV POLYMERASE AN MATRIX: CHARACTERIZING HINDERED BOND ROTATIONS AND SELECTIVITY. J.MED.CHEM. V. 57 1944 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4JMU ic50 = 3.4 uM 1ML C32 H36 N2 O6 CC1CCC(CC1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4JMU ic50 = 3.4 uM 1ML C32 H36 N2 O6 CC1CCC(CC1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4JMU ic50 = 3.4 uM 1ML C32 H36 N2 O6 CC1CCC(CC1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1ML; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 1ML 1 1
2 1O6 0.636364 0.895833
3 1M9 0.519608 0.796296
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JMU; Ligand: 1ML; 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: 4jmu.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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