Receptor
PDB id Resolution Class Description Source Keywords
5FOM 2.1 Å EC: 6.1.1.4 CRYSTAL STRUCTURE OF THE CRYPTOSPORIDIUM MURIS CYTOSOLIC LEU SYNTHETASE EDITING DOMAIN COMPLEX WITH THE ADDUCT AMP-AN642 CRYPTOSPORIDIUM MURIS LIGASE CRYPTOSPORIDIUM LEUCINE-TRNA LIGASE (LEURS) ACTIVITL-LEUCINE + TRNA(LEUCINE) GIVE AMP + DIPHOSPHATE + L-LEUCYLTRNA(LEUCINE) POST-TRANSFER EDITING ACTIVITY OF LEURS AMITRNA SYNTHETASE PROTEIN BIOSYNTHESIS NOVEL BORON INHIBITOEDITING SITE OF LEURS
Ref.: CRYPTOSPORIDIUM AND TOXOPLASMA PARASITES ARE INHIBI BENZOXABOROLE TARGETING LEUCYL-TRNA SYNTHETASE. ANTIMICROB.AGENTS CHEMOTHER. V. 60 5817 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A2H A:1542;
 Valid;
 none;
 Kd = 9.8 uM
567.661 C20 H22 B Cl N6 O9 P [B-]1...
PO4 A:1543;
 Invalid;
 none;
 submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FOM 2.1 Å EC: 6.1.1.4 CRYSTAL STRUCTURE OF THE CRYPTOSPORIDIUM MURIS CYTOSOLIC LEU SYNTHETASE EDITING DOMAIN COMPLEX WITH THE ADDUCT AMP-AN642 CRYPTOSPORIDIUM MURIS LIGASE CRYPTOSPORIDIUM LEUCINE-TRNA LIGASE (LEURS) ACTIVITL-LEUCINE + TRNA(LEUCINE) GIVE AMP + DIPHOSPHATE + L-LEUCYLTRNA(LEUCINE) POST-TRANSFER EDITING ACTIVITY OF LEURS AMITRNA SYNTHETASE PROTEIN BIOSYNTHESIS NOVEL BORON INHIBITOEDITING SITE OF LEURS
Ref.: CRYPTOSPORIDIUM AND TOXOPLASMA PARASITES ARE INHIBI BENZOXABOROLE TARGETING LEUCYL-TRNA SYNTHETASE. ANTIMICROB.AGENTS CHEMOTHER. V. 60 5817 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 5FOM Kd = 9.8 uM A2H C20 H22 B Cl N6 O9 P [B-]12(c3c....
2 5FOL Kd = 215 uM SO8 C16 H25 N7 O4 CC[C@H](C)....
3 5FOG Kd = 213 uM VRT C15 H23 N7 O4 CCCC(C(=O)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 5FOM Kd = 9.8 uM A2H C20 H22 B Cl N6 O9 P [B-]12(c3c....
2 5FOL Kd = 215 uM SO8 C16 H25 N7 O4 CC[C@H](C)....
3 5FOG Kd = 213 uM VRT C15 H23 N7 O4 CCCC(C(=O)....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5FOM Kd = 9.8 uM A2H C20 H22 B Cl N6 O9 P [B-]12(c3c....
2 5FOL Kd = 215 uM SO8 C16 H25 N7 O4 CC[C@H](C)....
3 5FOG Kd = 213 uM VRT C15 H23 N7 O4 CCCC(C(=O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: A2H; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 A2H 1 1
2 A52 0.701754 0.947368
3 ANZ 0.46875 0.851852
4 ZZB 0.455882 0.890244
5 AMP MG 0.423423 0.765432
6 WMP 0.415493 0.825
Similar Ligands (3D)
Ligand no: 1; Ligand: A2H; Similar ligands found: 1
No: Ligand Similarity coefficient
1 38Y 0.9939
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FOM; Ligand: A2H; 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: 5fom.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5FOM; Ligand: A2H; 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: 5fom.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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