Receptor
PDB id Resolution Class Description Source Keywords
2WFG 2.2 Å EC: 6.-.-.- STRUCTURE OF THE CANDIDA ALBICANS CYTOSOLIC LEUCYL-TRNA SYNTHETASE EDITING DOMAIN BOUND TO A BENZOXABOROLE-AMP A DDUCT CANDIDA ALBICANS LIGASE LEUCYL-TRNA SYNTHETASE EDITING DOMAIN CANDIDA ALBICANS HYDROLYSIS OF MIS-CHARGED TRNAS BENZOXABOROLE ANTI-FUNGAL
Ref.: CRYSTAL STRUCTURES OF THE HUMAN AND FUNGAL CYTOSOLIC LEUCYL-TRNA SYNTHETASE EDITING DOMAINS: A STRUCTURAL BASIS FOR THE RATIONAL DESIGN OF ANTIFUNGAL BENZOXABOROLES. J.MOL.BIOL. V. 390 196 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZZB A:1529;
Valid;
none;
ic50 = 38 uM
523.197 C19 H22 B F N6 O8 P [B@@-...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WFG 2.2 Å EC: 6.-.-.- STRUCTURE OF THE CANDIDA ALBICANS CYTOSOLIC LEUCYL-TRNA SYNTHETASE EDITING DOMAIN BOUND TO A BENZOXABOROLE-AMP A DDUCT CANDIDA ALBICANS LIGASE LEUCYL-TRNA SYNTHETASE EDITING DOMAIN CANDIDA ALBICANS HYDROLYSIS OF MIS-CHARGED TRNAS BENZOXABOROLE ANTI-FUNGAL
Ref.: CRYSTAL STRUCTURES OF THE HUMAN AND FUNGAL CYTOSOLIC LEUCYL-TRNA SYNTHETASE EDITING DOMAINS: A STRUCTURAL BASIS FOR THE RATIONAL DESIGN OF ANTIFUNGAL BENZOXABOROLES. J.MOL.BIOL. V. 390 196 2009
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 5AGI - ANZ C17 H17 B F N5 O8 P [B@@-]12(c....
2 5AGJ - ANZ C17 H17 B F N5 O8 P [B@@-]12(c....
3 2WFG ic50 = 38 uM ZZB C19 H22 B F N6 O8 P [B@@-]12(c....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 5AGI - ANZ C17 H17 B F N5 O8 P [B@@-]12(c....
2 5AGJ - ANZ C17 H17 B F N5 O8 P [B@@-]12(c....
3 2WFG ic50 = 38 uM ZZB C19 H22 B F N6 O8 P [B@@-]12(c....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 5AGI - ANZ C17 H17 B F N5 O8 P [B@@-]12(c....
2 5AGJ - ANZ C17 H17 B F N5 O8 P [B@@-]12(c....
3 2WFG ic50 = 38 uM ZZB C19 H22 B F N6 O8 P [B@@-]12(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ZZB; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 ZZB 1 1
2 ANZ 0.711712 0.936709
3 WMP 0.624 0.886076
4 A2H 0.455882 0.890244
5 A52 0.451852 0.864198
6 A3P 0.438596 0.792683
7 AMP 0.432432 0.792683
8 A 0.432432 0.792683
9 7D5 0.431193 0.783133
10 AV2 0.42623 0.795181
11 LQJ 0.416667 0.817073
12 PAP 0.416667 0.783133
13 GGZ 0.416 0.703297
14 38Y 0.415493 0.939024
15 A2P 0.413793 0.802469
16 D5M 0.412281 0.761905
17 DA 0.412281 0.761905
18 ADP 0.410256 0.77381
19 A2D 0.408696 0.77381
20 PRX 0.408333 0.776471
21 2A5 0.408333 0.755814
22 PPS 0.406504 0.706522
23 7D3 0.405172 0.764706
24 8LQ 0.404762 0.747126
25 TM1 0.40458 0.736264
26 M33 0.403361 0.764706
27 BA3 0.401709 0.77381
28 HEJ 0.4 0.77381
29 J4G 0.4 0.738636
30 ATP 0.4 0.77381
31 50T 0.4 0.785714
32 DAT 0.4 0.744186
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WFG; Ligand: ZZB; 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: 2wfg.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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