Receptor
PDB id Resolution Class Description Source Keywords
3ESS 1.19 Å EC: 2.4.2.36 CATALYTIC FRAGMENT OF CHOLIX TOXIN FROM VIBRIO CHOLERAE IN C WITH THE 1,8-NAPHTHALIMIDE INHIBITOR VIBRIO CHOLERAE ADP-RIBOSYL TRANSFERASE DOMAIN III (C-TERMINAL CATALYTIC DOALPHA-BETA COMPLEX TOXIN TRANSFERASE TRANSFERASETOXIN
Ref.: YEAST AS A TOOL FOR CHARACTERIZING MONO-ADP-RIBOSYLTRANSFERASE TOXINS FEMS MICROBIOL.LETT. V. 300 97 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
18N A:1;
Valid;
none;
ic50 = 411 nM
197.189 C12 H7 N O2 c1cc2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ESS 1.19 Å EC: 2.4.2.36 CATALYTIC FRAGMENT OF CHOLIX TOXIN FROM VIBRIO CHOLERAE IN C WITH THE 1,8-NAPHTHALIMIDE INHIBITOR VIBRIO CHOLERAE ADP-RIBOSYL TRANSFERASE DOMAIN III (C-TERMINAL CATALYTIC DOALPHA-BETA COMPLEX TOXIN TRANSFERASE TRANSFERASETOXIN
Ref.: YEAST AS A TOOL FOR CHARACTERIZING MONO-ADP-RIBOSYLTRANSFERASE TOXINS FEMS MICROBIOL.LETT. V. 300 97 2009
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3NY6 - V30 C12 H15 N3 O3 S2 Cc1c(sc2c1....
2 3ESS ic50 = 411 nM 18N C12 H7 N O2 c1cc2cccc3....
3 2Q6M Kd = 0.51 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
70% 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 3NY6 - V30 C12 H15 N3 O3 S2 Cc1c(sc2c1....
2 3ESS ic50 = 411 nM 18N C12 H7 N O2 c1cc2cccc3....
3 2Q6M Kd = 0.51 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3NY6 - V30 C12 H15 N3 O3 S2 Cc1c(sc2c1....
2 3ESS ic50 = 411 nM 18N C12 H7 N O2 c1cc2cccc3....
3 2Q6M Kd = 0.51 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
4 1AER - TAD C20 H27 N7 O13 P2 S c1c(nc(s1)....
5 1XK9 Ki = 140 nM P34 C17 H17 N3 O2 CN(C)CC(=O....
6 6EDG - P34 C17 H17 N3 O2 CN(C)CC(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 18N; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 18N 1 1
2 12B 0.512195 0.724138
3 4AN 0.413043 0.83871
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ESS; Ligand: 18N; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 3ess.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4MSG 2C6 4.60829
2 4MSG 2C6 4.60829
3 3KJD 78P 4.78261
4 4PJT 2YQ 5.65217
5 6A84 9SU 16.6667
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