Receptor
PDB id Resolution Class Description Source Keywords
4HZ0 2.2 Å EC: 5.99.1.- PYRROLOPYRIMIDINE INHIBITORS OF DNA GYRASE B AND TOPOISOMERA PART I: STRUCTURE GUIDED DISCOVERY AND OPTIMIZATION OF DUALA GENTS WITH POTENT, BROAD-SPECTRUM ENZYMATIC ACTIVITY. ESCHERICHIA COLI ATP-BINDING NUCLEOTIDE-BINDING TOPOISOMERASE ATP-BINDING ISOMERASE-ISOMERASE INHIBITOR COMPLEX
Ref.: PYRROLOPYRIMIDINE INHIBITORS OF DNA GYRASE B (GYRB) TOPOISOMERASE IV (PARE). PART I: STRUCTURE GUIDED D AND OPTIMIZATION OF DUAL TARGETING AGENTS WITH POTE BROAD-SPECTRUM ENZYMATIC ACTIVITY. BIOORG.MED.CHEM.LETT. V. 23 1529 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1AV B:301;
A:301;
Valid;
Valid;
none;
none;
submit data
295.322 C13 H9 N7 S c1cc(...
MG A:302;
B:302;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HZ0 2.2 Å EC: 5.99.1.- PYRROLOPYRIMIDINE INHIBITORS OF DNA GYRASE B AND TOPOISOMERA PART I: STRUCTURE GUIDED DISCOVERY AND OPTIMIZATION OF DUALA GENTS WITH POTENT, BROAD-SPECTRUM ENZYMATIC ACTIVITY. ESCHERICHIA COLI ATP-BINDING NUCLEOTIDE-BINDING TOPOISOMERASE ATP-BINDING ISOMERASE-ISOMERASE INHIBITOR COMPLEX
Ref.: PYRROLOPYRIMIDINE INHIBITORS OF DNA GYRASE B (GYRB) TOPOISOMERASE IV (PARE). PART I: STRUCTURE GUIDED D AND OPTIMIZATION OF DUAL TARGETING AGENTS WITH POTE BROAD-SPECTRUM ENZYMATIC ACTIVITY. BIOORG.MED.CHEM.LETT. V. 23 1529 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4HZ0 - 1AV C13 H9 N7 S c1cc(cnc1)....
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 4HZ0 - 1AV C13 H9 N7 S c1cc(cnc1)....
2 1S14 - NOV C31 H36 N2 O11 Cc1c(ccc2c....
50% Homology Family (8)
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 4GEE Ki < 1 nM 0WT C17 H18 Cl N7 O CCc1c(c2c(....
5 4GGL Ki < 1 nM CJC C19 H19 Cl N8 O S CCc1c(c2c(....
6 4HZ0 - 1AV C13 H9 N7 S c1cc(cnc1)....
7 1S14 - NOV C31 H36 N2 O11 Cc1c(ccc2c....
8 4LP0 ic50 < 10 nM 1YM C18 H14 F3 N5 O3 S CCNC(=O)Nc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1AV; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1AV 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HZ0; Ligand: 1AV; 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: 4hz0.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4HZ0; Ligand: 1AV; 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: 4hz0.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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