Receptor
PDB id Resolution Class Description Source Keywords
4GGL 1.69 Å EC: 5.99.1.3 PYRROLOPYRIMIDINE INHIBITORS OF DNA GYRASE B AND TOPOISOMERA PART I: STRUCTURE GUIDED DISCOVERY AND OPTIMIZATION OF DUALA GENTS WITH POTENT, BROAD-SPECTRUM ENZYMATIC ACTIVITY ENTEROCOCCUS FAECALIS ATP-BINDING NUCLEOTIDE-BINDING TOPOISOMERASE ATP-BINDING DNA GYRASE NEGATIVELY SUPERCOILS CLOSED CIRCULAR DOUBLE-STRIN AN ATP-DEPENDENT MANNER AND ALSO CATALYZES THE INTERCONVOTHER TOPOLOGICAL ISOMERS OF DOUBLE-STRANDED DNA RINGS ISOISOMERASE 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
CJC A:301;
Valid;
none;
Ki < 1 nM
442.925 C19 H19 Cl N8 O S CCc1c...
GOL A:302;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4GGL 1.69 Å EC: 5.99.1.3 PYRROLOPYRIMIDINE INHIBITORS OF DNA GYRASE B AND TOPOISOMERA PART I: STRUCTURE GUIDED DISCOVERY AND OPTIMIZATION OF DUALA GENTS WITH POTENT, BROAD-SPECTRUM ENZYMATIC ACTIVITY ENTEROCOCCUS FAECALIS ATP-BINDING NUCLEOTIDE-BINDING TOPOISOMERASE ATP-BINDING DNA GYRASE NEGATIVELY SUPERCOILS CLOSED CIRCULAR DOUBLE-STRIN AN ATP-DEPENDENT MANNER AND ALSO CATALYZES THE INTERCONVOTHER TOPOLOGICAL ISOMERS OF DOUBLE-STRANDED DNA RINGS ISOISOMERASE 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 (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 4GEE Ki < 1 nM 0WT C17 H18 Cl N7 O CCc1c(c2c(....
2 4GGL Ki < 1 nM CJC C19 H19 Cl N8 O S CCc1c(c2c(....
3 4HXW Ki = 2 nM 1A0 C19 H19 Cl N8 S CCc1c(c2c(....
4 4GFN Ki = 5 nM SUY C17 H18 Cl N7 S CCc1c(c2c(....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4GEE Ki < 1 nM 0WT C17 H18 Cl N7 O CCc1c(c2c(....
2 4GGL Ki < 1 nM CJC C19 H19 Cl N8 O S CCc1c(c2c(....
3 4HXW Ki = 2 nM 1A0 C19 H19 Cl N8 S CCc1c(c2c(....
4 4GFN Ki = 5 nM SUY C17 H18 Cl N7 S CCc1c(c2c(....
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: CJC; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CJC 1 1
2 1A0 0.598131 0.873239
3 19X 0.5625 0.985915
4 SUY 0.436364 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: CJC; 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 : 4GGL; Ligand: CJC; 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: 4ggl.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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