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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 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....
70% 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....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 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: 29
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 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 PRX 0.408333 0.776471
20 2A5 0.408333 0.755814
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 DAT 0.4 0.744186
28 HEJ 0.4 0.77381
29 50T 0.4 0.785714
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: 38
This union binding pocket(no: 1) in the query (biounit: 2wfg.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2BOS GLA GAL GLC None
2 2BOS GLA GAL GLC NBU None
3 3V1S 0LH 2.29885
4 2WPF WPF 3.06513
5 2WPF FAD 3.06513
6 3VRV YSD 3.06513
7 1DKU AP2 3.15457
8 3E8N ATP 3.51906
9 3E8N VRA 3.51906
10 2A19 ANP 3.83142
11 3A3B RBF 4.21053
12 3A3B FMN 4.21053
13 1VB3 KPA 4.5977
14 5Z3I ADE 4.98084
15 2AJH MET 5.10204
16 1T36 ORN 5.36398
17 3HQ9 OXL 5.36398
18 4IF4 BEF 5.74713
19 1L5Y BEF 5.80645
20 4WVW SLT 6.25
21 2CE7 ADP 6.51341
22 5YW5 ADE 7.26257
23 4RL4 PPV 8.01887
24 6BOX SAH 8.42912
25 3WLV AZA 8.42912
26 5JWC FAD 8.81226
27 5AGR A52 9.05172
28 1H8P PC 9.17431
29 5BU2 AMP 9.57854
30 1WK9 TSB 10.274
31 5TDF ADE 13.41
32 4CP9 GAL CN8 14.876
33 4CPB GAL CN8 14.876
34 1GG6 APL 15.4639
35 2V0C ANZ 18.7739
36 1C4Q GLA GAL BGC 23.1884
37 4K47 WMP 26.5625
38 1WK8 VMS 38.1443
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