Receptor
PDB id Resolution Class Description Source Keywords
5AGT 1.45 Å EC: 6.1.1.4 CRYSTAL STRUCTURE OF THE LEURS EDITING DOMAIN OF MYCOBACTERI TUBERCULOSIS IN COMPLEX WITH THE ADDUCT (S)-3-(AMINOMETHYL)C HLORO-7-ETHOXYBENZO[C][1,2]OXABOROL-1(3H)-OL-AMP MYCOBACTERIUM TUBERCULOSIS LIGASE LEUCINE-TRNA LIGASE ACTIVITY ATP + L- LEUCINE + TRNGIVES AMP + DIPHOSPHATE + L-LEUCYL- TRNA(LEU) AMINOACYL-TRNEDITING ACTIVITY AMINOACYL-TRNA SYNTHETASE PROTEIN BIOSYNNOVEL BORON INHIBITORS OF LEURS
Ref.: DISCOVERY OF NOVEL ORAL PROTEIN SYNTHESIS INHIBITOR MYCOBACTERIUM TUBERCULOSIS THAT TARGET LEUCYL-TRNA SYNTHETASE. ANTIMICROB.AGENTS CHEMOTHER. V. 60 6271 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A2H A:1514;
Valid;
none;
submit data
567.661 C20 H22 B Cl N6 O9 P [B-]1...
GOL A:1515;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MET A:1516;
Invalid;
none;
submit data
149.211 C5 H11 N O2 S CSCC[...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5AGR 1.3 Å EC: 6.1.1.4 CRYSTAL STRUCTURE OF THE LEURS EDITING DOMAIN OF MYCOBACTERI TUBERCULOSIS IN COMPLEX WITH THE ADDUCT (S)-3-(AMINOMETHYL)E THOXYBENZO[C][1,2]OXABOROL-1(3H)-OL-AMP MYCOBACTERIUM TUBERCULOSIS LIGASE ATP + L-LEUCINE + TRNA(LEU) GIVES AMP + DIPHOSPHATE LEUCYL- TRNA(LEU) AMINOACYL-TRNA EDITING ACTIVITY AMINOACYSYNTHETASE PROTEIN BIOSYNTHESIS NOVEL BORON INHIBITORS OF
Ref.: DISCOVERY OF NOVEL ORAL PROTEIN SYNTHESIS INHIBITOR MYCOBACTERIUM TUBERCULOSIS THAT TARGET LEUCYL-TRNA SYNTHETASE. ANTIMICROB.AGENTS CHEMOTHER. V. 60 6271 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5AGT - A2H C20 H22 B Cl N6 O9 P [B-]12(c3c....
2 5AGS - 38Y C20 H25 B Br N6 O9 P B1(O[C@@H]....
3 5AGR - A52 C20 H23 B N6 O9 P [B-]12(c3c....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5AGT - A2H C20 H22 B Cl N6 O9 P [B-]12(c3c....
2 5AGS - 38Y C20 H25 B Br N6 O9 P B1(O[C@@H]....
3 5AGR - A52 C20 H23 B N6 O9 P [B-]12(c3c....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4K47 - WMP C24 H24 B N5 O9 P [B-]12(c3c....
2 5AGT - A2H C20 H22 B Cl N6 O9 P [B-]12(c3c....
3 5AGS - 38Y C20 H25 B Br N6 O9 P B1(O[C@@H]....
4 5AGR - A52 C20 H23 B N6 O9 P [B-]12(c3c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: A2H; Similar ligands found: 5
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 WMP 0.415493 0.825
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5AGR; Ligand: A52; 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: 5agr.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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