Receptor
PDB id Resolution Class Description Source Keywords
4YX9 1.75 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE CFTR INHIBITORY FACTOR CIF BOUND TO TIRATRICOL PSEUDOMONAS AERUGINOSA (STRAIN UCBPP-PORGANISM_TAXID: 208963 INHIBITOR ENZYME CIF CFTR EPOXIDE HYDROLASE ALPHA BETA HYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: INHIBITING AN EPOXIDE HYDROLASE VIRULENCE FACTOR FR PSEUDOMONAS AERUGINOSA PROTECTS CFTR. ANGEW.CHEM.INT.ED.ENGL. V. 54 9881 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4HY C:401;
D:401;
A:401;
B:401;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Ki = 4.5 uM
621.932 C14 H9 I3 O4 c1cc(...
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: 4HY; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 4HY 1 1
2 T3 0.644068 0.736842
3 T4A 0.611111 1
4 T33 0.422535 0.736842
5 IH5 0.405797 0.848485
Similar Ligands (3D)
Ligand no: 1; Ligand: 4HY; Similar ligands found: 23
No: Ligand Similarity coefficient
1 T44 0.9315
2 KFS 0.9087
3 OEF 0.9070
4 W1G 0.9046
5 HGK 0.9019
6 PV4 0.9007
7 IO2 0.8955
8 B72 0.8872
9 VIB 0.8829
10 E9P 0.8784
11 JW2 0.8725
12 FT2 0.8666
13 QTJ 0.8646
14 AT2 0.8637
15 5PP 0.8635
16 A11 0.8624
17 FT3 0.8613
18 EWD 0.8602
19 QTK 0.8563
20 43F 0.8560
21 RCF 0.8534
22 9HK 0.8521
23 JA3 0.8516
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
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