Receptor
PDB id Resolution Class Description Source Keywords
6PIB 2.26 Å EC: 3.6.1.54 STRUCTURE OF THE KLEBSIELLA PNEUMONIAE LPXH-AZ1 COMPLEX KLEBSIELLA PNEUMONIAE LIPID A LPXH AZ1 INHIBITOR BIOSYNTHETIC PROTEIN
Ref.: STRUCTURAL BASIS OF THE UDP-DIACYLGLUCOSAMINE PYROPHOSPHOHYDROLASE LPXH INHIBITION BY SULFONYL PI ANTIBIOTICS. PROC.NATL.ACAD.SCI.USA V. 117 4109 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PG4 A:305;
A:306;
A:304;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
194.226 C8 H18 O5 C(COC...
MN A:301;
A:302;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
54.938 Mn [Mn+2...
OKV A:303;
 Valid;
 none;
 ic50 = 0.36 uM
453.478 C21 H22 F3 N3 O3 S CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6PJ3 2.25 Å EC: 3.6.1.54 CRYSTAL STRUCTURE OF THE KLEBSIELLA PNEUMONIAE LPXH/JH-LPH-3 KLEBSIELLA PNEUMONIAE LPXH LIPID A JH-LPH-33 BIOSYNTHETIC PROTEIN
Ref.: STRUCTURAL BASIS OF THE UDP-DIACYLGLUCOSAMINE PYROPHOSPHOHYDROLASE LPXH INHIBITION BY SULFONYL PI ANTIBIOTICS. PROC.NATL.ACAD.SCI.USA V. 117 4109 2020
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6PIB ic50 = 0.36 uM OKV C21 H22 F3 N3 O3 S CC(=O)N1CC....
2 6PJ3 Ki = 0.01 uM OKY C21 H21 Cl F3 N3 O3 S CC(=O)N1CC....
3 6WII - U2V C23 H27 Cl F3 N5 O5 S c1cc(ccc1N....
4 6PH9 - LP5 C34 H66 N O12 P CCCCCCCCCC....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6PIB ic50 = 0.36 uM OKV C21 H22 F3 N3 O3 S CC(=O)N1CC....
2 6PJ3 Ki = 0.01 uM OKY C21 H21 Cl F3 N3 O3 S CC(=O)N1CC....
3 6WII - U2V C23 H27 Cl F3 N5 O5 S c1cc(ccc1N....
4 6PH9 - LP5 C34 H66 N O12 P CCCCCCCCCC....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5B4A - LP5 C34 H66 N O12 P CCCCCCCCCC....
2 5B49 - LP5 C34 H66 N O12 P CCCCCCCCCC....
3 5B4B - LP5 C34 H66 N O12 P CCCCCCCCCC....
4 6PIB ic50 = 0.36 uM OKV C21 H22 F3 N3 O3 S CC(=O)N1CC....
5 6PJ3 Ki = 0.01 uM OKY C21 H21 Cl F3 N3 O3 S CC(=O)N1CC....
6 6WII - U2V C23 H27 Cl F3 N5 O5 S c1cc(ccc1N....
7 6PH9 - LP5 C34 H66 N O12 P CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: OKV; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 OKV 1 1
2 OKY 0.670732 0.972603
Similar Ligands (3D)
Ligand no: 1; Ligand: OKV; 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 : 6PJ3; Ligand: OKY; 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: 6pj3.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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