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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 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: 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 AMP 0.421053 0.864865
8 A 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 with APoc: 38
This union binding pocket(no: 1) in the query (biounit: 4k47.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2BOS GLA GAL GLC None
2 2BOS GLA GAL GLC NBU None
3 6E8I PTR 1.18343
4 4RL4 PPV 2.60417
5 2V2V V12 2.60417
6 4H8N NDP 2.60417
7 4M51 BEZ 2.60417
8 5ESO ISC 3.64583
9 5ESO TDP 3.64583
10 5AHO TLA 4.16667
11 2BP1 NDP 4.16667
12 3NB0 G6P 4.6875
13 2C91 NAP 4.6875
14 3S6X SIA GAL BGC 4.6875
15 1ZX5 LFR 5.20833
16 1UVC STE 5.49451
17 3KL3 GCU 6.25
18 1N62 FAD 6.77083
19 1N62 MCN 6.77083
20 4OKE AMP 7.14286
21 5G5G FAD 7.29167
22 3VHH VHH 7.31707
23 1T3Q MCN 10.0694
24 5Y6Q MCN 10.4167
25 3HRD MCN 11.9792
26 3HRD FAD 11.9792
27 3IT7 TLA 13.1868
28 3FC4 EDO 13.5417
29 2UXR ICT 15.1042
30 1FFU FAD 18.75
31 1FFU CDP 18.75
32 1RM6 PCD 19.2708
33 1FIQ FAD 19.7917
34 3NRZ FAD 19.7917
35 1V97 FAD 19.7917
36 1WK8 VMS 22.3958
37 2WFG ZZB 26.5625
38 1WK9 TSB 41.7808
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