Receptor
PDB id Resolution Class Description Source Keywords
4hwt 2.3 Å EC: 6.1.1.3 CRYSTAL STRUCTURE OF HUMAN THREONYL-TRNA SYNTHETASE BOUND TO INHIBITOR HOMO SAPIENS AMINOACYL-TRNA SYNTHETASE PROTEIN-INHIBITOR COMPLEX LIGASEINHIBITOR COMPLEX
Ref.: IDENTIFICATION OF BACTERIA-SELECTIVE THREONYL-TRNA SYNTHETASE SUBSTRATE INHIBITORS BY STRUCTURE-BASED J.MED.CHEM. V. 56 1748 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1B2 A:802;
B:802;
 Valid;
Valid;
 none;
none;
 Ki > 50000 nM
374.414 C17 H18 N4 O4 S C[C@H...
ZN B:801;
A:801;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HWT 2.3 Å EC: 6.1.1.3 CRYSTAL STRUCTURE OF HUMAN THREONYL-TRNA SYNTHETASE BOUND TO INHIBITOR HOMO SAPIENS AMINOACYL-TRNA SYNTHETASE PROTEIN-INHIBITOR COMPLEX LIGASEINHIBITOR COMPLEX
Ref.: IDENTIFICATION OF BACTERIA-SELECTIVE THREONYL-TRNA SYNTHETASE SUBSTRATE INHIBITORS BY STRUCTURE-BASED J.MED.CHEM. V. 56 1748 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4HWT Ki > 50000 nM 1B2 C17 H18 N4 O4 S C[C@H]([C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4HWT Ki > 50000 nM 1B2 C17 H18 N4 O4 S 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: 1B2; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 1B2 1 1
2 X16 0.545455 0.873239
3 409 0.539326 0.885714
4 1B3 0.533333 0.826667
Similar Ligands (3D)
Ligand no: 1; Ligand: 1B2; Similar ligands found: 3
No: Ligand Similarity coefficient
1 IP6 0.8790
2 G1Y 0.8712
3 F45 0.8615
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HWT; Ligand: 1B2; 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: 4hwt.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4HWT; Ligand: 1B2; 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: 4hwt.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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