Receptor
PDB id Resolution Class Description Source Keywords
3NY6 1.68 Å EC: 2.4.2.36 CATALYTIC FRAGMENT OF CHOLIX TOXIN FROM VIBRIO CHOLERAE IN C WITH INHIBITOR V30 VIBRIO CHOLERAE ALPHA-BETA COMPLEX ADP-RIBOSYL TRANSFERASE NAD+ BINDING TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: NEWLY DISCOVERED AND CHARACTERIZED ANTIVIRULENCE CO INHIBIT BACTERIAL MONO-ADP-RIBOSYLTRANSFERASE TOXIN ANTIMICROB.AGENTS CHEMOTHER. V. 55 983 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:3001;
A:3002;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
PO4 A:2;
 Invalid;
 none;
 submit data
94.971 O4 P [O-]P...
V30 A:1;
 Valid;
 none;
 submit data
313.396 C12 H15 N3 O3 S2 Cc1c(...
View in 3D viewer
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 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....
70% Homology Family (3)
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....
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 (2D)
Ligand no: 1; Ligand: V30; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 V30 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: V30; Similar ligands found: 11
No: Ligand Similarity coefficient
1 QDR 0.8915
2 M0S 0.8847
3 SNP 0.8801
4 RNP 0.8773
5 EBB 0.8705
6 4F0 0.8662
7 1UA 0.8648
8 0RU 0.8645
9 RNB 0.8638
10 K74 0.8573
11 8Y4 0.8558
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: 7
This union binding pocket(no: 1) in the query (biounit: 3ess.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 6W65 T9D 3.04348
2 6W65 T9D 3.04348
3 4MSG 2C6 4.60829
4 4MSG 2C6 4.60829
5 3KJD 78P 4.78261
6 4PJT 2YQ 5.65217
7 6A84 9SU 16.6667
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