Receptor
PDB id Resolution Class Description Source Keywords
5AGJ 2 Å EC: 6.1.1.4 CRYSTAL STRUCTURE OF THE LEURS EDITING DOMAIN OF CANDIDA ALBICANS IN COMPLEX WITH THE ADDUCT AN2690-AMP CANDIDA ALBICANS LIGASE AMINOACYL-TRNA SYNTHETASE AMINOACYLATION PROTEIN SYNTHESIS PROOF-READING MECHANISMS ANTIFUNGAL TARGET
Ref.: ANALYSIS OF THE RESISTANCE MECHANISM OF A BENZOXABO INHIBITOR REVEALS INSIGHT INTO THE LEUCYL-TRNA SYNT EDITING MECHANISM. ACS CHEM.BIOL. V. 10 2277 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ANZ A:1817;
 Valid;
 none;
 submit data
480.129 C17 H17 B F N5 O8 P [B@@-...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WFG 2.2 Å EC: 6.1.1.4 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 6 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 (2D)
Ligand no: 1; Ligand: ANZ; Similar ligands found: 63
No: Ligand ECFP6 Tc MDL keys Tc
1 ANZ 1 1
2 ZZB 0.711712 0.936709
3 WMP 0.649573 0.945946
4 7D5 0.489796 0.7875
5 A3P 0.480769 0.820513
6 AMP 0.475248 0.820513
7 A 0.475248 0.820513
8 A2H 0.46875 0.851852
9 A52 0.464567 0.825
10 A2P 0.45283 0.831169
11 TM1 0.45 0.77907
12 38Y 0.44697 0.878049
13 AV2 0.438596 0.846154
14 7D3 0.429907 0.768293
15 PAP 0.428571 0.810127
16 D5M 0.424528 0.7875
17 DA 0.424528 0.7875
18 3AM 0.423077 0.807692
19 ADP 0.422018 0.8
20 J4G 0.421488 0.761905
21 A2D 0.420561 0.8
22 45A 0.420561 0.777778
23 ABM 0.420561 0.777778
24 APC 0.419643 0.771084
25 PPS 0.417391 0.727273
26 LQJ 0.416 0.822785
27 8LQ 0.415254 0.75
28 GGZ 0.415254 0.744186
29 AMP MG 0.415094 0.807692
30 CA0 0.414414 0.759036
31 7D4 0.414414 0.768293
32 2AM 0.413462 0.820513
33 A12 0.412844 0.771084
34 BA3 0.412844 0.8
35 AP2 0.412844 0.771084
36 9SN 0.41129 0.851852
37 ATP 0.410714 0.8
38 KG4 0.410714 0.759036
39 CUU 0.410714 0.8
40 HEJ 0.410714 0.8
41 B5V 0.409836 0.792683
42 AP5 0.409091 0.8
43 B4P 0.409091 0.8
44 V3L 0.408696 0.8
45 B5M 0.408 0.783133
46 AQP 0.40708 0.8
47 2A5 0.40708 0.759036
48 5FA 0.40708 0.8
49 ADP MG 0.405405 0.797468
50 SON 0.405405 0.771084
51 ADP BEF 0.405405 0.797468
52 AT4 0.405405 0.771084
53 AN2 0.405405 0.790123
54 5AL 0.405172 0.768293
55 ATR 0.403509 0.820513
56 SRA 0.401869 0.780488
57 M33 0.401786 0.768293
58 AU1 0.401786 0.780488
59 ADX 0.401786 0.707865
60 ATF 0.401709 0.8375
61 8QN 0.4 0.768293
62 OOB 0.4 0.790123
63 25A 0.4 0.822785
Similar Ligands (3D)
Ligand no: 1; Ligand: ANZ; Similar ligands found: 0
No: Ligand Similarity coefficient
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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