Receptor
PDB id Resolution Class Description Source Keywords
4BOL 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF AMPDH2 FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH PENTAPEPTIDE PSEUDOMONAS AERUGINOSA PAO1 HYDROLASE
Ref.: REACTION PRODUCTS AND THE X-RAY STRUCTURE OF AMPDH2 VIRULENCE DETERMINANT OF PSEUDOMONAS AERUGINOSA. J.AM.CHEM.SOC. V. 135 10318 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
J0J B:1261;
A:1260;
 Valid;
Valid;
 none;
none;
 submit data
461.467 C18 H31 N5 O9 C[C@H...
ZN B:1260;
A:1261;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BOL 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF AMPDH2 FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH PENTAPEPTIDE PSEUDOMONAS AERUGINOSA PAO1 HYDROLASE
Ref.: REACTION PRODUCTS AND THE X-RAY STRUCTURE OF AMPDH2 VIRULENCE DETERMINANT OF PSEUDOMONAS AERUGINOSA. J.AM.CHEM.SOC. V. 135 10318 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4BOL - J0J C18 H31 N5 O9 C[C@H](C(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4BOL - J0J C18 H31 N5 O9 C[C@H](C(=....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3D2Y - AH0 ALA FGA LYS n/a n/a
2 4BOL - J0J C18 H31 N5 O9 C[C@H](C(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: J0J; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 J0J 1 1
2 MHI 0.75 0.971429
3 3KS 0.585714 1
4 W05 0.507246 0.871795
5 K5T 0.494253 0.897436
6 6X4 0.481013 0.833333
7 M8F 0.415584 0.790698
8 VB1 0.405405 0.85
Similar Ligands (3D)
Ligand no: 1; Ligand: J0J; 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 : 4BOL; Ligand: J0J; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4bol.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2Y2B MHI 35.2941
Pocket No.: 2; Query (leader) PDB : 4BOL; Ligand: J0J; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 4bol.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2Y2B MHI 35.2941
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