Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
64O D:401;
B:401;
A:401;
Valid;
Valid;
Valid;
none;
none;
none;
ic50 = 0.29 uM
460.31 C22 H19 Cl2 N3 O4 CCC(=...
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 (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5HK9 ic50 = 0.29 uM 64O C22 H19 Cl2 N3 O4 CCC(=O)Nc1....
2 5HKA ic50 = 0.35 uM 64N C22 H18 Cl2 N2 O4 CCC(=O)Nc1....
3 4YX9 Ki = 4.5 uM 4HY C14 H9 I3 O4 c1cc(c(cc1....
4 5HKB ic50 = 2.6 uM 64L C18 H17 Br2 N O5 CC(C)c1cc(....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5HK9 ic50 = 0.29 uM 64O C22 H19 Cl2 N3 O4 CCC(=O)Nc1....
2 5HKA ic50 = 0.35 uM 64N C22 H18 Cl2 N2 O4 CCC(=O)Nc1....
3 4YX9 Ki = 4.5 uM 4HY C14 H9 I3 O4 c1cc(c(cc1....
4 5HKB ic50 = 2.6 uM 64L C18 H17 Br2 N O5 CC(C)c1cc(....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5HK9 ic50 = 0.29 uM 64O C22 H19 Cl2 N3 O4 CCC(=O)Nc1....
2 5HKA ic50 = 0.35 uM 64N C22 H18 Cl2 N2 O4 CCC(=O)Nc1....
3 4YX9 Ki = 4.5 uM 4HY C14 H9 I3 O4 c1cc(c(cc1....
4 5HKB ic50 = 2.6 uM 64L C18 H17 Br2 N O5 CC(C)c1cc(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 64O; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 64O 1 1
2 64N 0.794521 0.918367
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HK9; Ligand: 64O; Similar sites found: 10
This union binding pocket(no: 1) in the query (biounit: 5hk9.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1WB4 SXX 0.02014 0.41285 1.0101
2 3I27 SID 0.008395 0.42838 3.32226
3 5U9J GER 0.01504 0.41532 7.10059
4 1A8U BEZ 0.003374 0.45488 12.6354
5 4O08 PO6 0.0002109 0.51471 37.8738
6 2ZJF BSU 0.0001729 0.50135 39.8671
7 2CJP VPR 0.0192 0.41228 42.5249
8 3B12 FAH 0.00002808 0.55309 43.5216
9 4X6X S74 0.002634 0.4151 44.5183
10 3R3V FAH 0.00001278 0.57763 48.1728
Pocket No.: 2; Query (leader) PDB : 5HK9; Ligand: 64O; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5HK9; Ligand: 64O; Similar sites found: 4
This union binding pocket(no: 3) in the query (biounit: 5hk9.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1MO9 FAD 0.04832 0.40858 4.31894
2 2WSB NAD 0.02184 0.40371 4.33071
3 2EG5 XTS 0.005307 0.42075 5.64784
4 1C9H RAP 0.01979 0.40575 8.41121
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