Receptor
PDB id Resolution Class Description Source Keywords
6P85 1.9 Å EC: 2.3.1.191 E.COLI LPXD IN COMPLEX WITH COMPOUND 3 ESCHERICHIA COLI LPS SYNTHESIS TRANSFERASE
Ref.: STRUCTURAL AND BIOLOGICAL BASIS OF SMALL MOLECULE I OFESCHERICHIA COLILPXD ACYLTRANSFERASE ESSENTIAL FO LIPOPOLYSACCHARIDE BIOSYNTHESIS. ACS INFECT DIS. V. 6 1480 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
O3V C:501;
B:501;
 Valid;
Valid;
 none;
none;
 submit data
389.47 C22 H19 N3 O2 S CC1(C...
O4V A:403;
 Valid;
 none;
 submit data
358.415 C17 H18 N4 O3 S CCOc1...
MG A:402;
A:401;
 Part of Protein;
Invalid;
 none;
none;
 submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6P83 1.7 Å EC: 2.3.1.191 E.COLI LPXD IN COMPLEX WITH COMPOUND 1O ESCHERICHIA COLI LPS SYNTHESIS TRANSFERASE TRANSFERASE-INHIBITOR COMPLEX
Ref.: STRUCTURAL AND BIOLOGICAL BASIS OF SMALL MOLECULE I OFESCHERICHIA COLILPXD ACYLTRANSFERASE ESSENTIAL FO LIPOPOLYSACCHARIDE BIOSYNTHESIS. ACS INFECT DIS. V. 6 1480 2020
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6P85 - O4V C17 H18 N4 O3 S CCOc1ccccc....
2 6P87 - O4P C23 H22 N2 O3 S CN([C@@H](....
3 6P89 - O3V C22 H19 N3 O2 S CC1(Cc2c(c....
4 6P8A - O4D C21 H28 N6 O2 Cc1cc(nc2c....
5 6P88 - O3V C22 H19 N3 O2 S CC1(Cc2c(c....
6 6P84 - O3V C22 H19 N3 O2 S CC1(Cc2c(c....
7 6P83 Kd = 0.08 uM O3Y C24 H20 Cl N3 O2 CC1(Cc2c(c....
8 6P86 - O4S C28 H34 N4 O3 CCc1ccc(cc....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6P85 - O4V C17 H18 N4 O3 S CCOc1ccccc....
2 6P87 - O4P C23 H22 N2 O3 S CN([C@@H](....
3 6P89 - O3V C22 H19 N3 O2 S CC1(Cc2c(c....
4 6P8A - O4D C21 H28 N6 O2 Cc1cc(nc2c....
5 6P88 - O3V C22 H19 N3 O2 S CC1(Cc2c(c....
6 6P84 - O3V C22 H19 N3 O2 S CC1(Cc2c(c....
7 6P83 Kd = 0.08 uM O3Y C24 H20 Cl N3 O2 CC1(Cc2c(c....
8 6P86 - O4S C28 H34 N4 O3 CCc1ccc(cc....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 families.
1 2IU8 - PLM C16 H32 O2 CCCCCCCCCC....
2 6P85 - O4V C17 H18 N4 O3 S CCOc1ccccc....
3 6P87 - O4P C23 H22 N2 O3 S CN([C@@H](....
4 6P89 - O3V C22 H19 N3 O2 S CC1(Cc2c(c....
5 6P8A - O4D C21 H28 N6 O2 Cc1cc(nc2c....
6 6P88 - O3V C22 H19 N3 O2 S CC1(Cc2c(c....
7 6P84 - O3V C22 H19 N3 O2 S CC1(Cc2c(c....
8 6P83 Kd = 0.08 uM O3Y C24 H20 Cl N3 O2 CC1(Cc2c(c....
9 6P86 - O4S C28 H34 N4 O3 CCc1ccc(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: O3V; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 O3V 1 1
2 O3Y 0.642857 0.895522
Ligand no: 2; Ligand: O4V; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 O4V 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: O3V; Similar ligands found: 3
No: Ligand Similarity coefficient
1 090 0.8691
2 N3P 0.8612
3 M4V 0.8532
Ligand no: 2; Ligand: O4V; 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 : 6P83; Ligand: O3Y; 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: 6p83.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6P83; Ligand: O3Y; 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: 6p83.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6P83; Ligand: O3Y; 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: 6p83.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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