Receptor
PDB id Resolution Class Description Source Keywords
6mvn 2.2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE LASR LBD L130F:3OC10HSL COMPLEX PSEUDOMONAS AERUGINOSA (STRAIN UCBPP-PORGANISM_TAXID: 208963 TRANSCRIPTIONAL ACTIVATOR 3-OXO-N-[(3S)-2-OXOTETRAHYDROFURAYL]DECANAMIDE TRANSCRIPTION
Ref.: STRUCTURAL DETERMINANTS DRIVING HOMOSERINE LACTONE SELECTION IN THEPSEUDOMONAS AERUGINOSALASR QUORUM-S RECEPTOR. PROC. NATL. ACAD. SCI. V. 116 245 2019 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3M5 A:301;
B:301;
 Valid;
Valid;
 none;
none;
 submit data
269.337 C14 H23 N O4 CCCCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6MWL 1.5 Å NON-ENZYME: TRANSCRIPT_TRANSLATE LASR LBD:MBTL COMPLEX PSEUDOMONAS AERUGINOSA (STRAIN UCBPP-PORGANISM_TAXID: 208963 TRANSCRIPTIONAL ACTIVATOR TRANSCRIPTION
Ref.: AN AUTOINDUCER ANALOGUE REVEALS AN ALTERNATIVE MODE LIGAND BINDING FOR THE LASR QUORUM-SENSING RECEPTOR ACS CHEM.BIOL. V. 14 378 2019
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 6MVN - 3M5 C14 H23 N O4 CCCCCCCC(=....
2 6MWH - K5D C14 H16 Br N O3 c1cc(cc(c1....
3 6MWL - K5G C14 H16 Br N O3 S c1cc(cc(c1....
4 6MWZ - K5M C17 H21 N O5 S CS(=O)(=O)....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 6D6O - FX7 C22 H24 Br2 N2 O5 CCCCCCCC(=....
2 6D6B - FXS C21 H13 Br2 N3 O7 c1ccc(c(c1....
3 6D6P - FY1 C16 H14 Br2 N2 O5 COCOc1c(cc....
4 3JPU - TY4 C22 H15 Br Cl3 N O3 Cc1cc(cc(c....
5 6MVM - K4G C18 H31 N O4 CCCCCCCCCC....
6 3IX8 - TX3 C22 H16 Br2 Cl N O3 Cc1ccccc1C....
7 6D6N - FXJ C22 H16 Br2 N2 O6 COc1ccc(cc....
8 2UV0 - OHN C16 H27 N O4 CCCCCCCCCC....
9 6D6C - FYD C22 H16 Br2 N2 O6 COc1ccccc1....
10 6D6M - TX7 C21 H13 Br3 N2 O5 c1ccc(c(c1....
11 6D6A - FXD C21 H14 Br2 N2 O5 c1ccc(cc1)....
12 6D6L - FY4 C21 H13 Br2 Cl N2 O5 c1ccc(c(c1....
13 3IX4 - TX1 C21 H13 Br2 Cl N2 O5 c1ccc(c(c1....
14 6D6D - FY7 C22 H13 Br2 N3 O5 c1ccc(c(c1....
15 6MVN - 3M5 C14 H23 N O4 CCCCCCCC(=....
16 6MWH - K5D C14 H16 Br N O3 c1cc(cc(c1....
17 6MWL - K5G C14 H16 Br N O3 S c1cc(cc(c1....
18 6MWZ - K5M C17 H21 N O5 S CS(=O)(=O)....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 6D6O - FX7 C22 H24 Br2 N2 O5 CCCCCCCC(=....
2 6D6B - FXS C21 H13 Br2 N3 O7 c1ccc(c(c1....
3 6D6P - FY1 C16 H14 Br2 N2 O5 COCOc1c(cc....
4 3JPU - TY4 C22 H15 Br Cl3 N O3 Cc1cc(cc(c....
5 6MVM - K4G C18 H31 N O4 CCCCCCCCCC....
6 3IX8 - TX3 C22 H16 Br2 Cl N O3 Cc1ccccc1C....
7 6D6N - FXJ C22 H16 Br2 N2 O6 COc1ccc(cc....
8 2UV0 - OHN C16 H27 N O4 CCCCCCCCCC....
9 6D6C - FYD C22 H16 Br2 N2 O6 COc1ccccc1....
10 6D6M - TX7 C21 H13 Br3 N2 O5 c1ccc(c(c1....
11 6D6A - FXD C21 H14 Br2 N2 O5 c1ccc(cc1)....
12 6D6L - FY4 C21 H13 Br2 Cl N2 O5 c1ccc(c(c1....
13 3IX4 - TX1 C21 H13 Br2 Cl N2 O5 c1ccc(c(c1....
14 6D6D - FY7 C22 H13 Br2 N3 O5 c1ccc(c(c1....
15 6MVN - 3M5 C14 H23 N O4 CCCCCCCC(=....
16 6MWH - K5D C14 H16 Br N O3 c1cc(cc(c1....
17 6MWL - K5G C14 H16 Br N O3 S c1cc(cc(c1....
18 6MWZ - K5M C17 H21 N O5 S CS(=O)(=O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3M5; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 3M5 1 1
2 OHN 1 1
3 K4G 1 1
4 LAE 0.862745 0.978261
5 HL0 0.672727 0.913043
6 EWM 0.672727 0.913043
7 HTF 0.672727 0.913043
8 HL6 0.589286 0.891304
9 HL4 0.527273 0.826087
Similar Ligands (3D)
Ligand no: 1; Ligand: 3M5; Similar ligands found: 3
No: Ligand Similarity coefficient
1 MYR 0.8780
2 9Z8 0.8746
3 SHH 0.8533
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6MWL; Ligand: K5G; 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: 6mwl.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6MWL; Ligand: K5G; 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: 6mwl.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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