Receptor
PDB id Resolution Class Description Source Keywords
5hkb 1.65 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE CFTR INHIBITORY FACTOR CIF BOUND TO INHIBITOR KB2115 PSEUDOMONAS AERUGINOSA UCBPP-PA14 BACTERIAL EPOXIDE HYDROLASE INHIBITOR HYDROLASE-HYDROLASE COMPLEX
Ref.: RATIONAL DESIGN OF POTENT AND SELECTIVE INHIBITORS EPOXIDE HYDROLASE VIRULENCE FACTOR FROM PSEUDOMONAS AERUGINOSA. J.MED.CHEM. V. 59 4790 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT C:402;
A:402;
D:402;
B:402;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
64L D:401;
B:401;
C:401;
A:401;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 ic50 = 2.6 uM
487.139 C18 H17 Br2 N O5 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5HK9 1.8 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE CFTR INHIBITORY FACTOR CIF BOUND TO INHIBITOR PSEUDOMONAS AERUGINOSA (STRAIN UCBPP-PORGANISM_TAXID: 208963 BACTERIAL EPOXIDE HYDROLASE INHIBITOR HYDROLASE-HYDROLASE COMPLEX
Ref.: RATIONAL DESIGN OF POTENT AND SELECTIVE INHIBITORS EPOXIDE HYDROLASE VIRULENCE FACTOR FROM PSEUDOMONAS AERUGINOSA. J.MED.CHEM. V. 59 4790 2016
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5TNP - FEH C8 H10 O2 c1ccc(cc1)....
2 5HK9 ic50 = 0.29 uM 64O C22 H19 Cl2 N3 O4 CCC(=O)Nc1....
3 5HKA ic50 = 0.35 uM 64N C22 H18 Cl2 N2 O4 CCC(=O)Nc1....
4 4YX9 Ki = 4.5 uM 4HY C14 H9 I3 O4 c1cc(c(cc1....
5 5HKB ic50 = 2.6 uM 64L C18 H17 Br2 N O5 CC(C)c1cc(....
6 5TNS - 7EX C6 H10 O C1CC[C@H]2....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5TNP - FEH C8 H10 O2 c1ccc(cc1)....
2 5HK9 ic50 = 0.29 uM 64O C22 H19 Cl2 N3 O4 CCC(=O)Nc1....
3 5HKA ic50 = 0.35 uM 64N C22 H18 Cl2 N2 O4 CCC(=O)Nc1....
4 4YX9 Ki = 4.5 uM 4HY C14 H9 I3 O4 c1cc(c(cc1....
5 5HKB ic50 = 2.6 uM 64L C18 H17 Br2 N O5 CC(C)c1cc(....
6 5TNS - 7EX C6 H10 O C1CC[C@H]2....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5TNP - FEH C8 H10 O2 c1ccc(cc1)....
2 5HK9 ic50 = 0.29 uM 64O C22 H19 Cl2 N3 O4 CCC(=O)Nc1....
3 5HKA ic50 = 0.35 uM 64N C22 H18 Cl2 N2 O4 CCC(=O)Nc1....
4 4YX9 Ki = 4.5 uM 4HY C14 H9 I3 O4 c1cc(c(cc1....
5 5HKB ic50 = 2.6 uM 64L C18 H17 Br2 N O5 CC(C)c1cc(....
6 5TNS - 7EX C6 H10 O C1CC[C@H]2....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 64L; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 64L 1 1
2 OEF 0.591549 0.653061
3 IH5 0.466667 0.645833
Similar Ligands (3D)
Ligand no: 1; Ligand: 64L; Similar ligands found: 4
No: Ligand Similarity coefficient
1 B72 0.9045
2 T44 0.8942
3 T3 0.8857
4 PFA 0.8847
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HK9; Ligand: 64O; 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: 5hk9.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5HK9; Ligand: 64O; 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: 5hk9.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5HK9; Ligand: 64O; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5hk9.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback