Receptor
PDB id Resolution Class Description Source Keywords
6JST 1.73 Å EC: 3.5.-.- STRUCTURE OF GEOBACILLUS KAUSTOPHILUS LACTONASE, Y99P/D266N MUTANT WITH BOUND 3-OXO-C8-HSL GEOBACILLUS KAUSTOPHILUS (STRAIN HTA42ORGANISM_TAXID: 235909 ALPHA-BETA BARREL HYDROLASE
Ref.: DIRECTED COMPUTATIONAL EVOLUTION OF QUORUM-QUENCHIN LACTONASES FROM THE AMIDOHYDROLASE SUPERFAMILY. STRUCTURE V. 28 635 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN B:402;
D:402;
C:402;
A:402;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
FE A:401;
C:401;
B:401;
D:401;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
55.845 Fe [Fe+3...
OH C:403;
B:403;
A:403;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
17.007 H O [OH-]
LAE A:404;
 Valid;
 none;
 submit data
241.284 C12 H19 N O4 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6JST 1.73 Å EC: 3.5.-.- STRUCTURE OF GEOBACILLUS KAUSTOPHILUS LACTONASE, Y99P/D266N MUTANT WITH BOUND 3-OXO-C8-HSL GEOBACILLUS KAUSTOPHILUS (STRAIN HTA42ORGANISM_TAXID: 235909 ALPHA-BETA BARREL HYDROLASE
Ref.: DIRECTED COMPUTATIONAL EVOLUTION OF QUORUM-QUENCHIN LACTONASES FROM THE AMIDOHYDROLASE SUPERFAMILY. STRUCTURE V. 28 635 2020
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4H9X - HL4 C8 H13 N O3 CCCC(=O)N[....
2 6JST - LAE C12 H19 N O4 CCCCCC(=O)....
3 4H9T - HL4 C8 H13 N O3 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 3 families.
1 4H9X - HL4 C8 H13 N O3 CCCC(=O)N[....
2 6JST - LAE C12 H19 N O4 CCCCCC(=O)....
3 4H9T - HL4 C8 H13 N O3 CCCC(=O)N[....
50% Homology Family (35)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2R1K - DPF C4 H11 O4 P CCOP(=O)(O....
2 1EZ2 - DII C7 H17 O3 P CC(C)OP(=O....
3 1JGM - PEL C8 H10 O c1ccc(cc1)....
4 2D2H - TZZ C3 H9 O4 P COP(=O)(OC....
5 3C86 - DPJ C4 H11 O3 P S CCOP(=S)(O....
6 1EYW - TEN C6 H15 O4 P CCOP(=O)(O....
7 3OOD - EPL C11 H17 O5 P CCOP(=O)(O....
8 3E3H - EBP C12 H19 O3 P CCOP(=O)(C....
9 3URQ - QMP C7 H15 O3 P CP(=O)(O)O....
10 3A3W - EPL C11 H17 O5 P CCOP(=O)(O....
11 1I0B - PEL C8 H10 O c1ccc(cc1)....
12 1HZY - PEL C8 H10 O c1ccc(cc1)....
13 3CAK - DPF C4 H11 O4 P CCOP(=O)(O....
14 1DPM - EBP C12 H19 O3 P CCOP(=O)(C....
15 2R1P - DPJ C4 H11 O3 P S CCOP(=S)(O....
16 1P6C - EBP C12 H19 O3 P CCOP(=O)(C....
17 1I0D - PEL C8 H10 O c1ccc(cc1)....
18 3UR5 - DPF C4 H11 O4 P CCOP(=O)(O....
19 2R1M - DPF C4 H11 O4 P CCOP(=O)(O....
20 2D2G - DZZ C2 H7 O3 P S COP(=S)(O)....
21 1QW7 - EBP C12 H19 O3 P CCOP(=O)(C....
22 2R1N - EPL C11 H17 O5 P CCOP(=O)(O....
23 2R1L - DPJ C4 H11 O3 P S CCOP(=S)(O....
24 4NP7 - DPJ C4 H11 O3 P S CCOP(=S)(O....
25 1PSC - EBP C12 H19 O3 P CCOP(=O)(C....
26 1P6B - EFS C2 H7 O4 P CCOP(=O)(O....
27 3URB - DPF C4 H11 O4 P CCOP(=O)(O....
28 3URN - QMP C7 H15 O3 P CP(=O)(O)O....
29 4RDZ - MYR C14 H28 O2 CCCCCCCCCC....
30 4E3T - HLN C16 H21 O3 P CCCCCCP(=O....
31 4H9X - HL4 C8 H13 N O3 CCCC(=O)N[....
32 6JST - LAE C12 H19 N O4 CCCCCC(=O)....
33 4H9T - HL4 C8 H13 N O3 CCCC(=O)N[....
34 4KF1 - HT5 C14 H25 N O2 S CCCCCCCCCC....
35 2VC7 Ki = 432.7 uM HT5 C14 H25 N O2 S CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LAE; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 LAE 1 1
2 3M5 0.862745 0.978261
3 OHN 0.862745 0.978261
4 K4G 0.862745 0.978261
5 HL6 0.653846 0.911111
6 HL0 0.589286 0.891304
7 EWM 0.589286 0.891304
8 HTF 0.589286 0.891304
9 HL4 0.557692 0.844444
Similar Ligands (3D)
Ligand no: 1; Ligand: LAE; Similar ligands found: 2
No: Ligand Similarity coefficient
1 NOO 0.8601
2 5RX 0.8526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6JST; Ligand: LAE; 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: 6jst.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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