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@@-...
View in 3D viewer
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 10 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 10 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 10 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: 28
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 A 0.432432 0.792683
8 AMP 0.432432 0.792683
9 7D5 0.431193 0.783133
10 AV2 0.42623 0.795181
11 PAP 0.416667 0.783133
12 GGZ 0.416 0.703297
13 38Y 0.415493 0.939024
14 A2P 0.413793 0.802469
15 D5M 0.412281 0.761905
16 DA 0.412281 0.761905
17 ADP 0.410256 0.77381
18 A2D 0.408696 0.77381
19 2A5 0.408333 0.755814
20 PRX 0.408333 0.776471
21 PPS 0.406504 0.706522
22 7D3 0.405172 0.764706
23 TM1 0.40458 0.736264
24 M33 0.403361 0.764706
25 BA3 0.401709 0.77381
26 ATP 0.4 0.77381
27 50T 0.4 0.785714
28 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: 21
This union binding pocket(no: 1) in the query (biounit: 2wfg.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BOS GLA GAL GLC 0.01567 0.4166 None
2 2BOS GLA GAL GLC NBU 0.02399 0.40483 None
3 3V1S 0LH 0.02138 0.40634 2.29885
4 2A19 ANP 0.01373 0.4052 3.83142
5 3A3B RBF 0.01809 0.40343 4.21053
6 3A3B FMN 0.01887 0.40251 4.21053
7 1VB3 KPA 0.01884 0.40684 4.5977
8 2AJH MET 0.000003549 0.60799 5.10204
9 4WVW SLT 0.01251 0.41417 6.25
10 4RL4 PPV 0.0021 0.4714 8.01887
11 3WLV AZA 0.02296 0.40243 8.42912
12 5AGR A52 0.00000004624 0.63962 9.05172
13 5BU2 AMP 0.01408 0.4074 9.57854
14 1WK9 TSB 0.00001771 0.53721 10.274
15 5TDF ADE 0.01434 0.43639 13.41
16 4CP9 GAL CN8 0.009194 0.42276 14.876
17 4CPB GAL CN8 0.01251 0.42211 14.876
18 1GG6 APL 0.01085 0.4081 15.4639
19 2V0C ANZ 0.00000002314 0.64404 18.7739
20 4K47 WMP 0.00000002881 0.65829 26.5625
21 1WK8 VMS 0.000002171 0.58845 38.1443
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