Receptor
PDB id Resolution Class Description Source Keywords
1S14 2 Å EC: 5.99.1.- CRYSTAL STRUCTURE OF ESCHERICHIA COLI TOPOISOMERASE IV PARE SUBUNIT ESCHERICHIA COLI ALPHA/BETA GLOBULAR PROTEIN ISOMERASE
Ref.: CRYSTAL STRUCTURES OF ESCHERICHIA COLI TOPOISOMERAS SUBUNIT (24 AND 43 KILODALTONS): A SINGLE RESIDUE D DIFFERENCES IN NOVOBIOCIN POTENCY AGAINST TOPOISOME AND DNA GYRASE. ANTIMICROB.AGENTS CHEMOTHER. V. 48 1856 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NOV A:1300;
B:2300;
Valid;
Valid;
none;
none;
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612.624 C31 H36 N2 O11 Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1S14 2 Å EC: 5.99.1.- CRYSTAL STRUCTURE OF ESCHERICHIA COLI TOPOISOMERASE IV PARE SUBUNIT ESCHERICHIA COLI ALPHA/BETA GLOBULAR PROTEIN ISOMERASE
Ref.: CRYSTAL STRUCTURES OF ESCHERICHIA COLI TOPOISOMERAS SUBUNIT (24 AND 43 KILODALTONS): A SINGLE RESIDUE D DIFFERENCES IN NOVOBIOCIN POTENCY AGAINST TOPOISOME AND DNA GYRASE. ANTIMICROB.AGENTS CHEMOTHER. V. 48 1856 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1S14 - NOV C31 H36 N2 O11 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 4HZ0 - 1AV C13 H9 N7 S c1cc(cnc1)....
2 1S14 - NOV C31 H36 N2 O11 Cc1c(ccc2c....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5D7D - 57X C17 H15 N5 O S CCCN1c2c(c....
2 5CTY ic50 = 0.265 uM 55H C14 H9 N5 O S c1cc(cnc1)....
3 5D7R ic50 = 0.013 uM 57Y C19 H16 N4 O4 S CCCc1c(ccc....
4 6KZV ic50 = 5.4 uM E0F C24 H27 N3 O2 CN(Cc1cccc....
5 6Y8O - NOV C31 H36 N2 O11 Cc1c(ccc2c....
6 4GEE Ki < 1 nM 0WT C17 H18 Cl N7 O CCc1c(c2c(....
7 4GGL Ki < 1 nM CJC C19 H19 Cl N8 O S CCc1c(c2c(....
8 4HZ0 - 1AV C13 H9 N7 S c1cc(cnc1)....
9 1S14 - NOV C31 H36 N2 O11 Cc1c(ccc2c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NOV; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 NOV 1 1
2 CBN 0.669291 0.820895
3 CZJ 0.637931 0.901639
4 BHW 0.545455 0.776119
Similar Ligands (3D)
Ligand no: 1; Ligand: NOV; 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 : 1S14; Ligand: NOV; 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: 1s14.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1S14; Ligand: NOV; 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: 1s14.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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