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...
View in 3D viewer
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 15 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 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....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 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 (2D)
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 Ligands (3D)
Ligand no: 1; Ligand: 132; Similar ligands found: 32
No: Ligand Similarity coefficient
1 696 0.9693
2 130 0.9659
3 780 0.9655
4 133 0.9460
5 134 0.9407
6 950 0.9391
7 972 0.9365
8 CR3 0.9321
9 656 0.9276
10 655 0.9226
11 CR9 0.9190
12 653 0.9179
13 UQG 0.9152
14 DN6 0.9040
15 785 0.9016
16 41O 0.9000
17 8JP 0.8992
18 0J6 0.8911
19 3G9 0.8882
20 J8Y 0.8867
21 LI3 0.8852
22 477 0.8830
23 DN3 0.8790
24 UQD 0.8783
25 678 0.8697
26 6SQ 0.8673
27 DN8 0.8640
28 PF2 0.8621
29 QYD 0.8598
30 J2Q 0.8584
31 520 0.8563
32 01I 0.8549
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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