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Receptor
PDB id Resolution Class Description Source Keywords
4CKL 2.05 Å EC: 5.99.1.3 STRUCTURE OF 55 KDA N-TERMINAL DOMAIN OF E. COLI DNA GYRASE A SUBUNIT WITH SIMOCYCLINONE D8 BOUND ESCHERICHIA COLI ISOMERASE TOPOISOMERASE ANTIBIOTIC TARGET
Ref.: A NEW CRYSTAL STRUCTURE OF THE BIFUNCTIONAL ANTIBIO SIMOCYCLINONE D8 BOUND TO DNA GYRASE GIVES FRESH IN INTO THE MECHANISM OF INHIBITION. J.MOL.BIOL. V. 426 2023 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SM8 A:1522;
Valid;
none;
Kd = 44 nM
932.275 C46 H42 Cl N O18 C[C@@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CKL 2.05 Å EC: 5.99.1.3 STRUCTURE OF 55 KDA N-TERMINAL DOMAIN OF E. COLI DNA GYRASE A SUBUNIT WITH SIMOCYCLINONE D8 BOUND ESCHERICHIA COLI ISOMERASE TOPOISOMERASE ANTIBIOTIC TARGET
Ref.: A NEW CRYSTAL STRUCTURE OF THE BIFUNCTIONAL ANTIBIO SIMOCYCLINONE D8 BOUND TO DNA GYRASE GIVES FRESH IN INTO THE MECHANISM OF INHIBITION. J.MOL.BIOL. V. 426 2023 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 4CKL Kd = 44 nM SM8 C46 H42 Cl N O18 C[C@@H]1[C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 4CKL Kd = 44 nM SM8 C46 H42 Cl N O18 C[C@@H]1[C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4CKL Kd = 44 nM SM8 C46 H42 Cl N O18 C[C@@H]1[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SM8; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 SM8 1 1
2 SMQ 0.761905 0.765625
3 7OX 0.757764 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CKL; Ligand: SM8; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 4ckl.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 3KIF GDL None
2 1YQT ADP 4.0568
3 3NHB ADP 4.24837
4 5LX9 OLB 5.21173
5 3B5J 12D 6.99588
6 5Z84 CHD 15.0685
Pocket No.: 2; Query (leader) PDB : 4CKL; Ligand: SM8; 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: 4ckl.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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