Receptor
PDB id Resolution Class Description Source Keywords
4G8C 1.11 Å EC: 3.-.-.- CRYSTAL STRUCTURES OF N-ACYL HOMOSERINE LACTONASE AIDH E219G COMPLEXED WITH N-HEXANOYL HOMOSERINE OCHROBACTRUM AHL-LACTONASE ALPHA/BETA-HYDROLASE FOLD PRODUCT-BINDING ABINDING HYDROLASE
Ref.: HIGH-RESOLUTION STRUCTURES OF AIDH COMPLEXES PROVID INSIGHTS INTO A NOVEL CATALYTIC MECHANISM FOR N-ACY HOMOSERINE LACTONASE ACTA CRYSTALLOGR.,SECT.D V. 69 82 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C6L A:301;
B:301;
 Valid;
Valid;
 none;
none;
 submit data
217.262 C10 H19 N O4 CCCCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4G9E 1.09 Å EC: 3.-.-.- CRYSTAL STRUCTURES OF N-ACYL HOMOSERINE LACTONASE AIDH COMPL N-BUTANOYL HOMOSERINE OCHROBACTRUM ALPHA/BETA-HYDROLASE FOLD AHL-LACTONASE AHL-BINDING HYDRO
Ref.: HIGH-RESOLUTION STRUCTURES OF AIDH COMPLEXES PROVID INSIGHTS INTO A NOVEL CATALYTIC MECHANISM FOR N-ACY HOMOSERINE LACTONASE ACTA CRYSTALLOGR.,SECT.D V. 69 82 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 4G8C - C6L C10 H19 N O4 CCCCCC(=O)....
2 4G8B - HL6 C10 H17 N O3 CCCCCC(=O)....
3 4G9E - C4L C8 H15 N O4 CCCC(=O)N[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 4G8C - C6L C10 H19 N O4 CCCCCC(=O)....
2 4G8B - HL6 C10 H17 N O3 CCCCCC(=O)....
3 4G9E - C4L C8 H15 N O4 CCCC(=O)N[....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 4G8C - C6L C10 H19 N O4 CCCCCC(=O)....
2 4G8B - HL6 C10 H17 N O3 CCCCCC(=O)....
3 4G9E - C4L C8 H15 N O4 CCCC(=O)N[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: C6L; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 C6L 1 1
2 1K4 0.813953 0.975
3 CYK 0.704545 0.9
4 C4L 0.682927 0.923077
5 EPM 0.54717 0.755556
6 16E 0.5 0.725
7 SN0 0.458333 0.794872
8 KKA 0.4 0.72093
Similar Ligands (3D)
Ligand no: 1; Ligand: C6L; Similar ligands found: 7
No: Ligand Similarity coefficient
1 HL6 0.8931
2 DSD 0.8846
3 SUO 0.8832
4 A7K 0.8783
5 C9M 0.8681
6 DDK 0.8559
7 DDW 0.8548
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4G9E; Ligand: C4L; 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: 4g9e.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4G9E; Ligand: C4L; 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: 4g9e.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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