Receptor
PDB id Resolution Class Description Source Keywords
5A1J 1.6 Å NON-ENZYME: BINDING PERIPLASMIC BINDING PROTEIN CEUE IN COMPLEX WITH FERRIC 4-LI CAMPYLOBACTER JEJUNI METAL BINDING PROTEIN METAL-BINDING PROTEIN ENTEROBACTIN UIRON SIDEROPHORE BINDING PROTEIN TETRADENTATE
Ref.: INTERACTIONS OF A PERIPLASMIC BINDING PROTEIN WITH TETRADENTATE SIDEROPHORE MIMIC. ANGEW.CHEM.INT.ED.ENGL. V. 52 4595 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LCM A:1312;
 Valid;
 none;
 submit data
360.361 C18 H20 N2 O6 c1cc(...
FE A:1311;
 Part of Protein;
 none;
 submit data
55.845 Fe [Fe+3...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5A5D 1.74 Å NON-ENZYME: BINDING A COMPLEX OF THE SYNTHETIC SIDEROPHORE ANALOGUE FE(III)-5-LI THE CEUE PERIPLASMIC PROTEIN FROM CAMPYLOBACTER JEJUNI CAMPYLOBACTER JEJUNI TRANSPORT PROTEIN SYNTHETIC SIDEROPHORE LIGAND COMPLEX PEBINDING PROTEIN TETRADENTATE SIDEROPHORES
Ref.: INTERACTIONS OF THE PERIPLASMIC BINDING PROTEIN CEU FE(III) N-LICAM(4-) SIDEROPHORE ANALOGUES OF VARIED LENGTH. SCI REP V. 7 45941 2017
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 5ADW Kd = 10.1 nM EHS C20 H20 N2 O11 c1cc(c(c(c....
2 5A1J - LCM C18 H20 N2 O6 c1cc(c(c(c....
3 5TCY Kd = 22 nM 5LC C19 H22 N2 O6 c1cc(c(c(c....
4 5ADV Kd = 10.1 nM EHS C20 H20 N2 O11 c1cc(c(c(c....
5 2CHU - ECA ECA FE FE n/a n/a
6 5AD1 Kd = 58 nM 8LC C22 H28 N2 O6 c1cc(c(c(c....
7 5A5D Kd < 10 nM 5LC C19 H22 N2 O6 c1cc(c(c(c....
8 5A5V Kd = 33 nM PXJ C20 H24 N2 O6 c1cc(c(c(c....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 5ADW Kd = 10.1 nM EHS C20 H20 N2 O11 c1cc(c(c(c....
2 5A1J - LCM C18 H20 N2 O6 c1cc(c(c(c....
3 5TCY Kd = 22 nM 5LC C19 H22 N2 O6 c1cc(c(c(c....
4 5ADV Kd = 10.1 nM EHS C20 H20 N2 O11 c1cc(c(c(c....
5 2CHU - ECA ECA FE FE n/a n/a
6 5AD1 Kd = 58 nM 8LC C22 H28 N2 O6 c1cc(c(c(c....
7 5A5D Kd < 10 nM 5LC C19 H22 N2 O6 c1cc(c(c(c....
8 5A5V Kd = 33 nM PXJ C20 H24 N2 O6 c1cc(c(c(c....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 5ADW Kd = 10.1 nM EHS C20 H20 N2 O11 c1cc(c(c(c....
2 5A1J - LCM C18 H20 N2 O6 c1cc(c(c(c....
3 5TCY Kd = 22 nM 5LC C19 H22 N2 O6 c1cc(c(c(c....
4 5ADV Kd = 10.1 nM EHS C20 H20 N2 O11 c1cc(c(c(c....
5 2CHU - ECA ECA FE FE n/a n/a
6 5AD1 Kd = 58 nM 8LC C22 H28 N2 O6 c1cc(c(c(c....
7 5A5D Kd < 10 nM 5LC C19 H22 N2 O6 c1cc(c(c(c....
8 5A5V Kd = 33 nM PXJ C20 H24 N2 O6 c1cc(c(c(c....
9 6MFL Kd = 160 nM OPV C16 H18 N4 O5 C[C@H]1[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LCM; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 LCM 1 1
2 5LC 0.9 0.979167
3 PXJ 0.9 0.959184
4 8LC 0.878049 0.959184
5 ECA 0.604167 0.833333
6 DBS 0.471698 0.76
7 EB4 FE 0.438596 0.727273
8 EB4 0.438596 0.727273
9 TC2 0.43662 0.676471
Similar Ligands (3D)
Ligand no: 1; Ligand: LCM; 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 : 5A5D; Ligand: 5LC; 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: 5a5d.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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