Receptor
PDB id Resolution Class Description Source Keywords
6UEG 2 Å EC: 2.3.1.129 PSEUDOMONAS AERUGINOSA LPXA COMPLEX STRUCTURE WITH LIGAND PSEUDOMONAS AERUGINOSA (STRAIN PA7) LPXA LIGAND COMPLEX TRIMER ACYL TRANSFERASE TRANSFERASE
Ref.: DISCOVERY OF DUAL-ACTIVITY SMALL-MOLECULE LIGANDS O PSEUDOMONAS AERUGINOSA LPXA AND LPXD USING SPR AND CRYSTALLOGRAPHY. SCI REP V. 9 15450 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
Q5G A:301;
C:301;
D:301;
E:301;
F:301;
A:302;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
 Kd = 19.5 uM
324.352 C14 H16 N2 O5 S c1ccc...
CA B:301;
 Invalid;
 none;
 submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6UEG 2 Å EC: 2.3.1.129 PSEUDOMONAS AERUGINOSA LPXA COMPLEX STRUCTURE WITH LIGAND PSEUDOMONAS AERUGINOSA (STRAIN PA7) LPXA LIGAND COMPLEX TRIMER ACYL TRANSFERASE TRANSFERASE
Ref.: DISCOVERY OF DUAL-ACTIVITY SMALL-MOLECULE LIGANDS O PSEUDOMONAS AERUGINOSA LPXA AND LPXD USING SPR AND CRYSTALLOGRAPHY. SCI REP V. 9 15450 2019
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6UEE - Q5M C14 H12 O3 c1ccc2c(c1....
2 6UEG Kd = 19.5 uM Q5G C14 H16 N2 O5 S c1ccc2c(c1....
3 5DG3 - U21 C27 H45 N3 O19 P2 CCCCCCC[C@....
4 5DEP - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6UEE - Q5M C14 H12 O3 c1ccc2c(c1....
2 6UEG Kd = 19.5 uM Q5G C14 H16 N2 O5 S c1ccc2c(c1....
3 5DG3 - U21 C27 H45 N3 O19 P2 CCCCCCC[C@....
4 5DEP - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3I3X - U22 C29 H50 N4 O18 P2 CCCCCCCCC[....
2 3I3A - S2N C24 H47 N2 O9 P S CCCCCCCCC[....
3 2QIV - U21 C27 H45 N3 O19 P2 CCCCCCC[C@....
4 6P9R ic50 = 3 uM O5M C21 H21 F N4 O2 Cc1ccnc(c1....
5 6P9S ic50 = 11 uM O5G C22 H24 N4 O3 Cc1ccnc(c1....
6 6P9P Kd = 0.1 uM O5J C24 H20 N2 O4 COc1ccc(cc....
7 4J09 - THR ASN LEU TYR MET LEU n/a n/a
8 6P9T ic50 = 0.6 uM O5D C22 H24 Cl N5 O3 Cc1cc(ncc1....
9 2QIA - U20 C31 H53 N3 O19 P2 CCCCCCCCCC....
10 6P9Q Kd = 110 uM O5P C21 H22 N4 O2 Cc1ccnc(c1....
11 4R37 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
12 1J2Z - SOG C14 H28 O5 S CCCCCCCCS[....
13 6UEE - Q5M C14 H12 O3 c1ccc2c(c1....
14 6UEG Kd = 19.5 uM Q5G C14 H16 N2 O5 S c1ccc2c(c1....
15 5DG3 - U21 C27 H45 N3 O19 P2 CCCCCCC[C@....
16 5DEP - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: Q5G; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 Q5G 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: Q5G; 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 : 6UEG; Ligand: Q5G; 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: 6ueg.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6UEG; Ligand: Q5G; 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: 6ueg.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6UEG; Ligand: Q5G; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6ueg.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6UEG; Ligand: Q5G; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 6ueg.bio2) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 6UEG; Ligand: Q5G; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 6ueg.bio2) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 6UEG; Ligand: Q5G; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 6ueg.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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