Receptor
PDB id Resolution Class Description Source Keywords
4K47 2.02 Å EC: 6.1.1.4 STRUCTURE OF THE STREPTOCOCCUS PNEUMONIAE LEUCYL-TRNA SYNTHE EDITING DOMAIN BOUND TO A BENZOXABOROLE-AMP ADDUCT STREPTOCOCCUS PNEUMONIAE LEUCYL-TRNA SYNTHETASE BENZOXABOROLES ANTIBACTERIAL LIGASINHIBITOR COMPLEX
Ref.: DISCOVERY OF A POTENT BENZOXABOROLE-BASED ANTI-PNEU AGENT TARGETING LEUCYL-TRNA SYNTHETASE SCI REP V. 3 2475 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:505;
A:503;
A:504;
A:502;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
WMP A:501;
Valid;
none;
submit data
568.26 C24 H24 B N5 O9 P [B-]1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4K47 2.02 Å EC: 6.1.1.4 STRUCTURE OF THE STREPTOCOCCUS PNEUMONIAE LEUCYL-TRNA SYNTHE EDITING DOMAIN BOUND TO A BENZOXABOROLE-AMP ADDUCT STREPTOCOCCUS PNEUMONIAE LEUCYL-TRNA SYNTHETASE BENZOXABOROLES ANTIBACTERIAL LIGASINHIBITOR COMPLEX
Ref.: DISCOVERY OF A POTENT BENZOXABOROLE-BASED ANTI-PNEU AGENT TARGETING LEUCYL-TRNA SYNTHETASE SCI REP V. 3 2475 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 4K47 - WMP C24 H24 B N5 O9 P [B-]12(c3c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4K47 - WMP C24 H24 B N5 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 6 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: WMP; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 WMP 1 1
2 ANZ 0.649573 0.945946
3 ZZB 0.624 0.886076
4 A3P 0.439655 0.864865
5 7D5 0.432432 0.828947
6 A52 0.421429 0.868421
7 A 0.421053 0.864865
8 AMP 0.421053 0.864865
9 A2H 0.415493 0.825
10 A2P 0.415254 0.876712
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4K47; Ligand: WMP; Similar sites found: 14
This union binding pocket(no: 1) in the query (biounit: 4k47.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BOS GLA GAL GLC 0.01632 0.4091 None
2 2BOS GLA GAL GLC NBU 0.01323 0.40883 None
3 4RL4 PPV 0.004873 0.43157 2.60417
4 4M51 BEZ 0.02458 0.40499 2.60417
5 3S6X SIA GAL BGC 0.01839 0.40241 4.6875
6 1ZX5 LFR 0.02592 0.40515 5.20833
7 3KL3 GCU 0.002775 0.44547 6.25
8 5G5G FAD 0.02639 0.40987 7.29167
9 3IT7 TLA 0.008846 0.42769 13.1868
10 5L2J 70E 0.04239 0.41384 14.2857
11 5L2J 6UL 0.04034 0.41384 14.2857
12 1WK8 VMS 0.000004518 0.5641 22.3958
13 2WFG ZZB 0.00000002881 0.65829 26.5625
14 1WK9 TSB 0.00001429 0.53302 41.7808
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