Receptor
PDB id Resolution Class Description Source Keywords
2AM1 2.5 Å EC: 6.3.2.10 SP PROTEIN LIGAND 1 STREPTOCOCCUS PNEUMONIAE LIGASE
Ref.: STRUCTURE OF MURF FROM STREPTOCOCCUS PNEUMONIAE CO-CRYSTALLIZED WITH A SMALL MOLECULE INHIBITOR EXH INTERDOMAIN CLOSURE PROTEIN SCI. V. 14 3039 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1LG A:1000;
 Valid;
 none;
 ic50 = 1 uM
500.419 C20 H19 Cl2 N3 O4 S2 c1c(c...
GOL A:501;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ZM6 1.84 Å EC: 6.3.2.10 CRYSTAL STRUCTURE OF MURF LIGASE IN COMPLEX WITH CYANOTHIOPHENE INHIBITOR STREPTOCOCCUS PNEUMONIAE LIGASE PEPTIDOGLYCAN SYNTHESIS ADP-FORMING ENZYME CELL WASHAPE CELL CYCLE CELL DIVISON NUCLEOTIDE-BINDING ATP-BI
Ref.: STRUCTURE-ACTIVITY RELATIONSHIPS OF NEW CYANOTHIOPH INHIBITORS OF THE ESSENTIAL PEPTIDOGLYCAN BIOSYNTHE ENZYME MURF. EUR.J.MED.CHEM. V. 66C 32 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2AM1 ic50 = 1 uM 1LG C20 H19 Cl2 N3 O4 S2 c1c(c(cc(c....
2 3ZM6 ic50 = 0.3 uM 2GN C27 H24 Cl2 N8 O4 S2 c1cc(ccc1C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2AM1 ic50 = 1 uM 1LG C20 H19 Cl2 N3 O4 S2 c1c(c(cc(c....
2 3ZM6 ic50 = 0.3 uM 2GN C27 H24 Cl2 N8 O4 S2 c1cc(ccc1C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2AM1 ic50 = 1 uM 1LG C20 H19 Cl2 N3 O4 S2 c1c(c(cc(c....
2 3ZM6 ic50 = 0.3 uM 2GN C27 H24 Cl2 N8 O4 S2 c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1LG; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 1LG 1 1
2 2GN 0.554622 0.866667
Similar Ligands (3D)
Ligand no: 1; Ligand: 1LG; 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 : 3ZM6; Ligand: 2GN; 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: 3zm6.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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