Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2GN A:500;
Valid;
none;
ic50 = 0.3 uM
659.567 C27 H24 Cl2 N8 O4 S2 c1cc(...
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 2 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 2 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 2 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
Ligand no: 1; Ligand: 2GN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2GN 1 1
2 1LG 0.554622 0.866667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZM6; Ligand: 2GN; Similar sites found: 17
This union binding pocket(no: 1) in the query (biounit: 3zm6.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UZ4 IFL 0.02946 0.40493 1.13636
2 4AFK FLC 0.03105 0.40056 2.62009
3 4A38 BZS 0.0276 0.40988 3.86598
4 1IG3 VIB 0.03653 0.4102 3.87097
5 5GWE GWM 0.03334 0.40182 4.19753
6 3T5M AMP 0.01722 0.41856 4.46429
7 3IP5 ALA 0.03731 0.40102 5.33708
8 2WZF BGC 0.0192 0.41593 6.02151
9 2XIG CIT 0.0366 0.4033 8.66667
10 3GXW SIN 0.006199 0.44787 8.73786
11 1AXD GGL CYW GLY 0.02035 0.41312 10.5263
12 3FIU POP 0.002065 0.46733 11.245
13 1TE2 PGA 0.01996 0.41597 11.5044
14 5N18 8HZ 0.008468 0.43473 15.5963
15 3B5J 12D 0.02729 0.40641 20.5761
16 2Y69 CHD 0.02842 0.40735 21.4286
17 1UGY GLA BGC 0.01398 0.42161 28.5714
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