Receptor
PDB id Resolution Class Description Source Keywords
4J5H 1.45 Å EC: 3.1.1.- CRYSTAL STRUCTURE OF B. THURINGIENSIS AIIA MUTANT F107W WITH DECANOYL-L-HOMOSERINE BOUND AT THE ACTIVE SITE BACILLUS THURINGIENSIS AIIA LACTONASE DIZINC HYDROLASE SUBSTRATE SPECIFICITY QUQUENCHING BETA-HAIRPIN LOOPS N-ACYL HOMOSERINE LACTONE HHYDROLASE SUBSTRATE COMPLEX
Ref.: A PHENYLALANINE CLAMP CONTROLS SUBSTRATE SPECIFICIT QUORUM-QUENCHING METALLO-GAMMA-LACTONASE FROM BACIL THURINGIENSIS. BIOCHEMISTRY V. 52 1603 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:305;
A:307;
A:304;
A:306;
A:308;
A:310;
A:311;
A:309;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
ZN A:302;
A:301;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
1K4 A:303;
 Valid;
 none;
 submit data
273.368 C14 H27 N O4 CCCCC...
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: 1K4; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 1K4 1 1
2 C6L 0.813953 0.975
3 EPM 0.686275 0.777778
4 C4L 0.622222 0.9
5 CYK 0.58 0.878049
6 16E 0.58 0.75
7 A9M 0.520833 0.809524
8 140 0.45098 0.878049
9 SPL 0.435484 0.8
10 18C 0.435484 0.8
11 16C 0.435484 0.8
12 SN0 0.423077 0.775
13 DHG 0.42029 0.666667
14 6CM 0.40625 0.8
15 H15 0.402985 0.822222
16 16H 0.402985 0.822222
17 H13 0.402985 0.822222
18 14H 0.402985 0.822222
Similar Ligands (3D)
Ligand no: 1; Ligand: 1K4; 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 : 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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