Receptor
PDB id Resolution Class Description Source Keywords
6EDG 1.47 Å EC: 2.4.2.36 PSEUDOMONAS EXOTOXIN A DOMAIN III T18H477L PSEUDOMONAS AERUGINOSA TRANSFERASE
Ref.: DEIMMUNIZING SUBSTITUTIONS IN PSEUDOMONASEXOTOXIN D PERTURB ANTIGEN PROCESSING WITHOUT ELIMINATING T-CE EPITOPES. J.BIOL.CHEM. V. 294 4667 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
P34 A:1001;
Valid;
none;
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295.336 C17 H17 N3 O2 CN(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XK9 2.1 Å EC: 2.4.2.36 PSEUDOMANAS EXOTOXIN A IN COMPLEX WITH THE PJ34 INHIBITOR PSEUDOMONAS AERUGINOSA TOXIN ADP-RIBOSYLATION INHIBITOR TRANSFERASE
Ref.: STRUCTURE-FUNCTION ANALYSIS OF WATER-SOLUBLE INHIBI THE CATALYTIC DOMAIN OF EXOTOXIN A FROM PSEUDOMONAS AERUGINOSA BIOCHEM.J. V. 385 667 2005
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1AER - TAD C20 H27 N7 O13 P2 S c1c(nc(s1)....
2 1XK9 Ki = 140 nM P34 C17 H17 N3 O2 CN(C)CC(=O....
3 6EDG - 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 1AER - TAD C20 H27 N7 O13 P2 S c1c(nc(s1)....
2 1XK9 Ki = 140 nM P34 C17 H17 N3 O2 CN(C)CC(=O....
3 6EDG - 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: P34; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 P34 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1XK9; Ligand: P34; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 1xk9.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4BUY F37 None
Pocket No.: 2; Query (leader) PDB : 1XK9; Ligand: P34; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1xk9.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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