Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1B3 A:702;
B:702;
Valid;
Valid;
none;
none;
Ki = 0.8 nM
435.885 C18 H18 Cl N5 O4 S C[C@H...
ZN A:701;
B:701;
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
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 (8)
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 4HWP Ki = 17.2 nM X16 C19 H21 N5 O4 S Cc1nc2cc(c....
4 4HWO Ki = 2.9 nM 409 C18 H19 N5 O4 S C[C@H]([C@....
5 4HWR Ki = 182 nM 1B2 C17 H18 N4 O4 S C[C@H]([C@....
6 1EVL - TSB C14 H21 N7 O8 S C[C@H]([C@....
7 1FYF - SSA C13 H19 N7 O8 S c1nc(c2c(n....
8 1EVK - THR C4 H9 N O3 C[C@H]([C@....
70% Homology Family (8)
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 4HWP Ki = 17.2 nM X16 C19 H21 N5 O4 S Cc1nc2cc(c....
4 4HWO Ki = 2.9 nM 409 C18 H19 N5 O4 S C[C@H]([C@....
5 4HWR Ki = 182 nM 1B2 C17 H18 N4 O4 S C[C@H]([C@....
6 1EVL - TSB C14 H21 N7 O8 S C[C@H]([C@....
7 1FYF - SSA C13 H19 N7 O8 S c1nc(c2c(n....
8 1EVK - THR C4 H9 N O3 C[C@H]([C@....
50% Homology Family (10)
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 4HWP Ki = 17.2 nM X16 C19 H21 N5 O4 S Cc1nc2cc(c....
4 4HWO Ki = 2.9 nM 409 C18 H19 N5 O4 S C[C@H]([C@....
5 4HWR Ki = 182 nM 1B2 C17 H18 N4 O4 S C[C@H]([C@....
6 1EVL - TSB C14 H21 N7 O8 S C[C@H]([C@....
7 1FYF - SSA C13 H19 N7 O8 S c1nc(c2c(n....
8 1EVK - THR C4 H9 N O3 C[C@H]([C@....
9 3UH0 - TSB C14 H21 N7 O8 S C[C@H]([C@....
10 4HWT Ki > 50000 nM 1B2 C17 H18 N4 O4 S C[C@H]([C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1B3; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 1B3 1 1
2 X16 0.769231 0.917808
3 409 0.674699 0.930556
4 1B2 0.533333 0.826667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HWS; Ligand: 1B3; Similar sites found: 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 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4HWS; Ligand: 1B3; Similar sites found: 27
This union binding pocket(no: 2) in the query (biounit: 4hws.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3E9I XAH 0.00003113 0.44318 2.18978
2 3A5Y KAA 0.00001279 0.43922 2.31884
3 2ZTG A5A 0.00004218 0.40775 2.43309
4 3A5Z KAA 0.00004491 0.428 3.14136
5 2XGT NSS 0.000004228 0.46615 3.16302
6 1G51 AMO 0.00002389 0.44107 3.40633
7 3NEM AMO 0.00003603 0.43069 3.40633
8 12AS AMP 0.0002423 0.40957 3.93939
9 3HXU A5A 0.00001791 0.43095 9.73236
10 1SES AHX 0.0000006978 0.4417 9.97567
11 3ERR AMP 0.000001463 0.41839 9.97567
12 1SES AMP 0.00000184 0.40087 9.97567
13 4H2X G5A 0.0000002947 0.46507 13.8728
14 4H2V AMP 0.0000007837 0.46199 13.8728
15 3MF2 AMP 0.000002051 0.45655 13.8728
16 4H2W AMP 0.000001833 0.4274 13.8728
17 4H2W 5GP 0.000006766 0.42089 13.8728
18 1WLE SRP 0.000001384 0.447 14.8418
19 2CJA ATP 0.000006776 0.41365 15.8151
20 2CJ9 SSA 0.0000004949 0.45393 16.0584
21 2J3M PRI 0.00000003008 0.51255 17.0316
22 2J3M ATP 0.0000000329 0.5042 17.0316
23 3IAL PR8 0.00000006002 0.49839 29.4404
24 4YDQ HFG 0.000003651 0.51509 29.927
25 4YDQ ANP 0.000003933 0.51509 29.927
26 5VAD 91Y 0.0000004949 0.50901 37.9562
27 2I4O ATP 0.000002143 0.40175 41.3625
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