Receptor
PDB id Resolution Class Description Source Keywords
4tvy 2.15 Å EC: 2.7.7.63 APO RESORUFIN LIGASE ESCHERICHIA COLI E. COLI LPLA COMPUTATIONAL ENZYME DESIGN TRANSFERASE
Ref.: COMPUTATIONAL DESIGN OF A RED FLUOROPHORE LIGASE FO SITE-SPECIFIC PROTEIN LABELING IN LIVING CELLS. PROC.NATL.ACAD.SCI.USA V. 111 E4551 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
37R B:401;
A:402;
A:401;
B:402;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
314.336 C17 H18 N2 O4 c1cc2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3A7R 2.05 Å EC: 2.7.7.63 CRYSTAL STRUCTURE OF E. COLI LIPOATE-PROTEIN LIGASE A IN COMPLEX WITH LIPOYL-AMP. ESCHERICHIA COLI ADENYLATE-FORMING ENZYME LIPOIC ACID ATP-BINDING CYTOPLASM NUCLEOTIDE-BINDING TRANSFERASE LIPOYL LIGASE
Ref.: GLOBAL CONFORMATIONAL CHANGE ASSOCIATED WITH THE TWO-STEP REACTION CATALYZED BY ESCHERICHIA COLI LIPOATE-PROTEIN LIGASE A. J.BIOL.CHEM. V. 285 9971 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4TVY - 37R C17 H18 N2 O4 c1cc2c(cc1....
2 3A7R - LAQ C18 H26 N5 O8 P S2 c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4TVY - 37R C17 H18 N2 O4 c1cc2c(cc1....
2 3A7R - LAQ C18 H26 N5 O8 P S2 c1nc(c2c(n....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4TVY - 37R C17 H18 N2 O4 c1cc2c(cc1....
2 3A7R - LAQ C18 H26 N5 O8 P S2 c1nc(c2c(n....
3 5T8U - LPA C8 H14 O2 S2 C1CSS[C@@H....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 37R; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 37R 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 37R; Similar ligands found: 5
No: Ligand Similarity coefficient
1 CJ7 0.8750
2 WTJ 0.8709
3 8QB 0.8703
4 INR 0.8584
5 8QH 0.8549
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3A7R; Ligand: LAQ; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 3a7r.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 6JOM LAQ 44.2136
2 2E5A LAQ 46.5875
3 2ART LPA AMP 48.4733
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