Receptor
PDB id Resolution Class Description Source Keywords
1O5E 1.75 Å EC: 3.4.21.- DISSECTING AND DESIGNING INHIBITOR SELECTIVITY DETERMINANTS AT THE S1 SITE USING AN ARTIFICIAL ALA190 PROTEASE (ALA190 U PA) HOMO SAPIENS SRCR SCAVENGER RECEPTOR CYSTEINE-RICH DOMAIN SERINE PROTEASE ALA190 UPA S1 SITE SELECTIVITY CONSERVED WATER DISPLACEMENT HYDROGEN BOND DEFICIT TRYPSIN THROMBIN HEPSIN FACTOR VIIA SERINE PROTEASE HYDROLASE
Ref.: DISSECTING AND DESIGNING INHIBITOR SELECTIVITY DETERMINANTS AT THE S1 SITE USING AN ARTIFICIAL ALA190 PROTEASE (ALA190 UPA). J.MOL.BIOL. V. 344 527 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
132 H:256;
Valid;
none;
Ki = 1.8 uM
362.832 C21 H17 Cl N3 O c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1O5E 1.75 Å EC: 3.4.21.- DISSECTING AND DESIGNING INHIBITOR SELECTIVITY DETERMINANTS AT THE S1 SITE USING AN ARTIFICIAL ALA190 PROTEASE (ALA190 U PA) HOMO SAPIENS SRCR SCAVENGER RECEPTOR CYSTEINE-RICH DOMAIN SERINE PROTEASE ALA190 UPA S1 SITE SELECTIVITY CONSERVED WATER DISPLACEMENT HYDROGEN BOND DEFICIT TRYPSIN THROMBIN HEPSIN FACTOR VIIA SERINE PROTEASE HYDROLASE
Ref.: DISSECTING AND DESIGNING INHIBITOR SELECTIVITY DETERMINANTS AT THE S1 SITE USING AN ARTIFICIAL ALA190 PROTEASE (ALA190 UPA). J.MOL.BIOL. V. 344 527 2004
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 1O5E Ki = 1.8 uM 132 C21 H17 Cl N3 O c1ccc(cc1)....
2 1P57 Ki = 40 uM CR4 C14 H12 N4 O c1ccc(c(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1O5E Ki = 1.8 uM 132 C21 H17 Cl N3 O c1ccc(cc1)....
2 1P57 Ki = 40 uM CR4 C14 H12 N4 O c1ccc(c(c1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1O5E Ki = 1.8 uM 132 C21 H17 Cl N3 O c1ccc(cc1)....
2 1P57 Ki = 40 uM CR4 C14 H12 N4 O c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 132; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 132 1 1
2 991 0.477778 0.8
3 762 0.4 0.869565
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1O5E; Ligand: 132; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 1o5e.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1NFU RRP 48.8189
2 1RTF BEN 50
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