Receptor
PDB id Resolution Class Description Source Keywords
3DBK 1.4 Å EC: 3.4.24.26 PSEUDOMONAS AERUGINOSA ELASTASE WITH PHOSPHORAMIDON PSEUDOMONAS AERUGINOSA ZINC METALLOPROTEASE ENZYME PHOSPHORAMIDON PROTEASE INHIBITOR COMPLEX CALCIUM HYDROLASE METAL-BINDING METALLOPROTEASE PROTEASE SECRETED ZINC ZYMOGEN
Ref.: STRUCTURE OF THE ELASTASE OF PSEUDOMONAS AERUGINOSA COMPLEXED WITH PHOSPHORAMIDON TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:303;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
RDF A:2001;
 Valid;
 none;
 submit data
543.504 C23 H34 N3 O10 P C[C@H...
SO4 A:401;
A:402;
A:403;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
ZN A:302;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6F8B 1.3 Å EC: 3.4.24.26 LASB BOUND TO THIOL BASED INHIBITOR PSEUDOMONAS AERUGINOSA LASB INHIBITOR HYDROLASE
Ref.: BINDING MODE CHARACTERIZATION AND EARLY IN VIVO EVA OF FRAGMENT-LIKE THIOLS AS INHIBITORS OF THE VIRULE FACTOR LASB FROM PSEUDOMONAS AERUGINOSA. ACS INFECT DIS V. 4 988 2018
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6F8B ic50 = 6.6 uM CXH C8 H7 Cl2 N O S c1cc(c(cc1....
2 1U4G - HPI C23 H27 N3 O6 c1ccc(cc1)....
3 3DBK - RDF C23 H34 N3 O10 P C[C@H]1[C@....
4 6FZX Ki = 12.3 uM EEK C9 H8 Cl2 N2 O3 c1cc(c(cc1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6F8B ic50 = 6.6 uM CXH C8 H7 Cl2 N O S c1cc(c(cc1....
2 1U4G - HPI C23 H27 N3 O6 c1ccc(cc1)....
3 3DBK - RDF C23 H34 N3 O10 P C[C@H]1[C@....
4 6FZX Ki = 12.3 uM EEK C9 H8 Cl2 N2 O3 c1cc(c(cc1....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6F8B ic50 = 6.6 uM CXH C8 H7 Cl2 N O S c1cc(c(cc1....
2 1U4G - HPI C23 H27 N3 O6 c1ccc(cc1)....
3 3DBK - RDF C23 H34 N3 O10 P C[C@H]1[C@....
4 6FZX Ki = 12.3 uM EEK C9 H8 Cl2 N2 O3 c1cc(c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: RDF; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 RDF 1 1
2 0ZN 0.509259 0.632353
3 FLX 0.405172 0.820895
Similar Ligands (3D)
Ligand no: 1; Ligand: RDF; 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 : 6F8B; Ligand: CXH; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 6f8b.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5A3Y VAL LYS 41.5282
Pocket No.: 2; Query (leader) PDB : 6F8B; Ligand: CXH; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 6f8b.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 5A3Y VAL LYS 41.5282
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