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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: 51
This union binding pocket(no: 1) in the query (biounit: 1o5e.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1MID LAP 3.2967
2 3KEE 30B 3.50877
3 4RW3 DKA 3.50877
4 1HPG BOC ALA ALA PRO GLU 3.74332
5 6MPT C30 4.31373
6 2W5P CL8 4.69799
7 4SGA ACE PRO ALA PRO PHE 5.26316
8 1GPM AMP 5.26316
9 3P7G MAN 5.26316
10 4Z7X 3CX 5.46218
11 3ITJ FAD 5.4902
12 2HQM FAD 5.88235
13 6BQK Z1E 6.14035
14 3SUD SUE 6.14035
15 2YY8 SAM 6.14035
16 5OC1 FAD 6.14035
17 2FKA BEF 6.20155
18 5Y8L HUI 6.66667
19 5Y8L NAD 6.66667
20 5FPE 3TR 7.01754
21 2G7C GLA GAL NAG 7.05882
22 4YLU R30 7.05882
23 3WOL VAL TYR 7.45098
24 1RDL MMA 7.9646
25 2XYA 7L4 8.24176
26 5T2U NAP 8.46774
27 5DQY BEZ 8.57143
28 2RBK VN4 8.62745
29 1R37 NAD 8.62745
30 5OE4 3UK 8.77193
31 3OII SAH 8.77193
32 2XCF BBQ 9.09091
33 1QPB TPP 9.41177
34 3MMG GLU THR VAL ARG PHE GLN SER ASP 9.64912
35 4XFM THE 9.64912
36 3P8N L4T 9.67742
37 4U7W NDP 10.5263
38 5BSR AMP 10.5882
39 1FEC FAD 11.3725
40 3VZS NAP 11.4035
41 4J56 FAD 14.0351
42 3OVR 5SP 14.9123
43 3QWI CUE 16.6667
44 2OUA AES 17.5532
45 3QFA FAD 21.9298
46 5A8Y VBM 48.1651
47 1T32 OHH 48.2143
48 3N7O N7O 48.6726
49 1NFU RRP 48.8189
50 4BTI 7R9 48.8189
51 2VH6 GSV 48.8189
52 1RTF BEN 50
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