Receptor
PDB id Resolution Class Description Source Keywords
2QVZ 2.5 Å EC: 6.2.1.33 4-CHLOROBENZOYL-COA LIGASE/SYNTHETASE, I303A MUTATION, BOUND CHLOROBENZOATE ALCALIGENES SP. ADENYLATE-FORMING ENZYMES ACYL-COA LIGASE LIGASE
Ref.: RATIONAL REDESIGN OF THE 4-CHLOROBENZOATE BINDING S 4-CHLOROBENZOATE: COENZYME A LIGASE FOR EXPANDED SU RANGE. BIOCHEMISTRY V. 46 14487 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3BZ X:505;
Valid;
none;
submit data
156.566 C7 H5 Cl O2 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CW9 2 Å EC: 6.2.1.33 4-CHLOROBENZOYL-COA LIGASE/SYNTHETASE IN THE THIOESTER-FORMI CONFORMATION, BOUND TO 4-CHLOROPHENACYL-COA ALCALIGENES SP. ADENYLATE-FORMING ENZYMES ACYL-COA LIGASE DOMAIN ALTERNATILIGASE
Ref.: STRUCTURAL CHARACTERIZATION OF A 140 DEGREES DOMAIN IN THE TWO-STEP REACTION CATALYZED BY 4-CHLOROBENZO LIGASE. BIOCHEMISTRY V. 47 8016 2008
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3CW9 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
2 1T5D - 174 C7 H5 Cl O2 c1cc(ccc1C....
3 2QVZ - 3BZ C7 H5 Cl O2 c1cc(cc(c1....
4 3CW8 - 00A C17 H17 Cl N5 O8 P c1cc(ccc1C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3CW9 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
2 1T5D - 174 C7 H5 Cl O2 c1cc(ccc1C....
3 2QVZ - 3BZ C7 H5 Cl O2 c1cc(cc(c1....
4 3CW8 - 00A C17 H17 Cl N5 O8 P c1cc(ccc1C....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3CW9 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
2 1T5D - 174 C7 H5 Cl O2 c1cc(ccc1C....
3 2QVZ - 3BZ C7 H5 Cl O2 c1cc(cc(c1....
4 3CW8 - 00A C17 H17 Cl N5 O8 P c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3BZ; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 3BZ 1 1
2 OVV 0.485714 0.625
3 174 0.411765 1
4 BEZ 0.40625 0.666667
5 3CH 0.40625 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3CW9; Ligand: 01A; 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: 3cw9.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3CW9; Ligand: AMP; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 3cw9.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1AMU AMP 42.8571
2 5N9X 8QN 44.8413
3 5X8G S0N 49.2784
4 5X8G S0N 49.2784
Pocket No.: 3; Query (leader) PDB : 3CW9; Ligand: AMP; Similar sites found with APoc: 6
This union binding pocket(no: 3) in the query (biounit: 3cw9.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1V25 ANP 41.6667
2 1AMU AMP 42.8571
3 5N9X 8QN 44.8413
4 5N9X ATP 44.8413
5 5X8G S0N 49.2784
6 5X8G S0N 49.2784
Pocket No.: 4; Query (leader) PDB : 3CW9; Ligand: 01A; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3cw9.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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