Receptor
PDB id Resolution Class Description Source Keywords
5A5V 2.04 Å NON-ENZYME: BINDING A COMPLEX OF THE SYNTHETIC SIDEROPHORE ANALOGUE FE(III)-6-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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE A:400;
Part of Protein;
none;
submit data
55.845 Fe [Fe+3...
PXJ A:500;
Valid;
none;
Kd = 33 nM
388.414 C20 H24 N2 O6 c1cc(...
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: PXJ; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 PXJ 1 1
2 8LC 0.975 1
3 5LC 0.95 0.979592
4 LCM 0.9 0.959184
5 ECA 0.612245 0.836735
6 DBS 0.454545 0.730769
7 TC2 0.424658 0.681159
8 EB4 FE 0.423729 0.763636
9 EB4 0.423729 0.763636
Similar Ligands (3D)
Ligand no: 1; Ligand: PXJ; 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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