Receptor
PDB id Resolution Class Description Source Keywords
7CBI 1.59 Å EC: 6.1.1.3 CRYSTAL STRUCTURE OF THREONYL-TRNA SYNTHETASE (THRRS) FROM S ENTERICA IN COMPLEX WITH AN INHIBITOR SALMONELLA ENTERICA SUBSP. ENTERICA SECUBANA STR. 76814 LIGASE-INHIBITOR COMPLEX
Ref.: STRUCTURE-GUIDED OPTIMIZATION AND MECHANISTIC STUDY CLASS OF QUINAZOLINONE-THREONINE HYBRIDS AS ANTIBAC THRRS INHIBITORS. EUR.J.MED.CHEM. V. 207 12848 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL B:701;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
ZN A:701;
B:702;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
FQU B:703;
A:702;
 Valid;
Valid;
 none;
none;
 submit data
446.723 C17 H21 Br Cl N3 O4 C[C@H...
EDO A:703;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HWS 1.7 Å EC: 6.1.1.3 CRYSTAL STRUCTURE OF E. COLI THREONYL-TRNA SYNTHETASE BOUND INHIBITOR ESCHERICHIA COLI AMINOACYL-TRNA SYNTHETASE PROTEIN-INHIBITOR COMPLEX ANTIBALIGASE-LIGASE INHIBITOR COMPLEX
Ref.: IDENTIFICATION OF BACTERIA-SELECTIVE THREONYL-TRNA SYNTHETASE SUBSTRATE INHIBITORS BY STRUCTURE-BASED J.MED.CHEM. V. 56 1748 2013
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4HWS Ki = 0.8 nM 1B3 C18 H18 Cl N5 O4 S C[C@H]([C@....
2 4P3P Ki = 4 nM 2CR C28 H43 N O6 C[C@H]1C[C....
3 7CBI - FQU C17 H21 Br Cl N3 O4 C[C@H]([C@....
4 6L2Q Kd = 1.36 uM E4O C16 H18 Cl2 N4 O3 C[C@H]([C@....
5 7CBH - FQR C16 H17 Br Cl N3 O4 C[C@H]([C@....
6 7CBG ic50 = 0.5 uM FQL C17 H20 Cl2 N4 O3 C[C@H]([C@....
7 4HWP Ki = 17.2 nM X16 C19 H21 N5 O4 S Cc1nc2cc(c....
8 4HWO Ki = 2.9 nM 409 C18 H19 N5 O4 S C[C@H]([C@....
9 4HWR Ki = 182 nM 1B2 C17 H18 N4 O4 S C[C@H]([C@....
10 1EVL - TSB C14 H21 N7 O8 S C[C@H]([C@....
11 1FYF - SSA C13 H19 N7 O8 S c1nc(c2c(n....
12 1EVK - THR C4 H9 N O3 C[C@H]([C@....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4HWS Ki = 0.8 nM 1B3 C18 H18 Cl N5 O4 S C[C@H]([C@....
2 4P3P Ki = 4 nM 2CR C28 H43 N O6 C[C@H]1C[C....
3 7CBI - FQU C17 H21 Br Cl N3 O4 C[C@H]([C@....
4 6L2Q Kd = 1.36 uM E4O C16 H18 Cl2 N4 O3 C[C@H]([C@....
5 7CBH - FQR C16 H17 Br Cl N3 O4 C[C@H]([C@....
6 7CBG ic50 = 0.5 uM FQL C17 H20 Cl2 N4 O3 C[C@H]([C@....
7 4HWP Ki = 17.2 nM X16 C19 H21 N5 O4 S Cc1nc2cc(c....
8 4HWO Ki = 2.9 nM 409 C18 H19 N5 O4 S C[C@H]([C@....
9 4HWR Ki = 182 nM 1B2 C17 H18 N4 O4 S C[C@H]([C@....
10 1EVL - TSB C14 H21 N7 O8 S C[C@H]([C@....
11 1FYF - SSA C13 H19 N7 O8 S c1nc(c2c(n....
12 1EVK - THR C4 H9 N O3 C[C@H]([C@....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4HWS Ki = 0.8 nM 1B3 C18 H18 Cl N5 O4 S C[C@H]([C@....
2 4P3P Ki = 4 nM 2CR C28 H43 N O6 C[C@H]1C[C....
3 7CBI - FQU C17 H21 Br Cl N3 O4 C[C@H]([C@....
4 6L2Q Kd = 1.36 uM E4O C16 H18 Cl2 N4 O3 C[C@H]([C@....
5 7CBH - FQR C16 H17 Br Cl N3 O4 C[C@H]([C@....
6 7CBG ic50 = 0.5 uM FQL C17 H20 Cl2 N4 O3 C[C@H]([C@....
7 4HWP Ki = 17.2 nM X16 C19 H21 N5 O4 S Cc1nc2cc(c....
8 4HWO Ki = 2.9 nM 409 C18 H19 N5 O4 S C[C@H]([C@....
9 4HWR Ki = 182 nM 1B2 C17 H18 N4 O4 S C[C@H]([C@....
10 1EVL - TSB C14 H21 N7 O8 S C[C@H]([C@....
11 1FYF - SSA C13 H19 N7 O8 S c1nc(c2c(n....
12 1EVK - THR C4 H9 N O3 C[C@H]([C@....
13 3UH0 - TSB C14 H21 N7 O8 S C[C@H]([C@....
14 4HWT Ki > 50000 nM 1B2 C17 H18 N4 O4 S C[C@H]([C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FQU; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 FQU 1 1
2 FQR 0.582418 0.911765
3 HFG 0.401961 0.857143
Similar Ligands (3D)
Ligand no: 1; Ligand: FQU; Similar ligands found: 2
No: Ligand Similarity coefficient
1 E4O 0.9428
2 FQL 0.9211
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HWS; Ligand: 1B3; 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: 4hws.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4HWS; Ligand: 1B3; 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: 4hws.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
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