Receptor
PDB id Resolution Class Description Source Keywords
3DHB 1.4 Å EC: 3.1.1.- 1.4 ANGSTROM STRUCTURE OF N-ACYL HOMOSERINE LACTONE HYDROLAS PRODUCT N-HEXANOYL-L-HOMOSERINE BOUND AT THE CATALYTIC META BACILLUS THURINGIENSIS SEROVAR KURSTAKORGANISM_TAXID: 29339 ZINC BIMETALLOHYDROLASE QOURUM QUENCHING N-ACYL HOMOSERINEPRODUCT COMPLEX AHL LACTONASE GENERAL ACID CATALYTIC MECHYDROLASE
Ref.: MECHANISM OF THE QUORUM-QUENCHING LACTONASE (AIIA) BACILLUS THURINGIENSIS. 1. PRODUCT-BOUND STRUCTURES BIOCHEMISTRY V. 47 7706 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C6L A:253;
 Valid;
 none;
 submit data
217.262 C10 H19 N O4 CCCCC...
GOL A:254;
A:255;
A:256;
A:257;
A:258;
A:259;
A:260;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
ZN A:251;
A:252;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2BR6 1.7 Å EC: 3.1.1.- CRYSTAL STRUCTURE OF QUORUM-QUENCHING N-ACYL HOMOSERINE LACTONE LACTONASE BACILLUS THURINGIENSIS QUORUM SENSING QUORUM-QUENCHING ENZYME ACYL-HSL LACTONASE ACYL-HOMOSERINE HYDROLASE
Ref.: THE MOLECULAR STRUCTURE AND CATALYTIC MECHANISM OF A QUORUM-QUENCHING N-ACYL-L-HOMOSERINE LACTONE HYDROLASE. PROC.NATL.ACAD.SCI.USA V. 102 17606 2005
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3DHA - C6L C10 H19 N O4 CCCCCC(=O)....
2 2BR6 Ki = 1.1 mM HSL C4 H7 N O2 C1COC(=O)[....
3 3DHB - C6L C10 H19 N O4 CCCCCC(=O)....
4 4J5H - 1K4 C14 H27 N O4 CCCCCCCCCC....
5 3DHC - CYK C10 H19 N O3 S CCCCCC(=O)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3DHA - C6L C10 H19 N O4 CCCCCC(=O)....
2 2BR6 Ki = 1.1 mM HSL C4 H7 N O2 C1COC(=O)[....
3 3DHB - C6L C10 H19 N O4 CCCCCC(=O)....
4 4J5H - 1K4 C14 H27 N O4 CCCCCCCCCC....
5 3DHC - CYK C10 H19 N O3 S CCCCCC(=O)....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3DHA - C6L C10 H19 N O4 CCCCCC(=O)....
2 2BR6 Ki = 1.1 mM HSL C4 H7 N O2 C1COC(=O)[....
3 3DHB - C6L C10 H19 N O4 CCCCCC(=O)....
4 4J5H - 1K4 C14 H27 N O4 CCCCCCCCCC....
5 3DHC - CYK C10 H19 N O3 S CCCCCC(=O)....
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 : 2BR6; Ligand: HSL; 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: 2br6.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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