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 6 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: 27
This union binding pocket(no: 1) in the query (biounit: 1o5e.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KEE 30B 0.0005579 0.46368 3.50877
2 4RW3 DKA 0.02347 0.40313 3.50877
3 1HPG BOC ALA ALA PRO GLU 0.0003866 0.46697 3.74332
4 2W5P CL8 0.008504 0.41894 4.69799
5 2Q97 ATP 0.03357 0.4094 5.09804
6 4SGA ACE PRO ALA PRO PHE 0.0001008 0.48782 5.26316
7 1GPM AMP 0.006882 0.43084 5.26316
8 3P7G MAN 0.02046 0.40738 5.26316
9 3SUD SUE 0.0008181 0.41068 6.14035
10 4NWK 2R8 0.0009774 0.40276 6.14035
11 2FKA BEF 0.01969 0.40394 6.20155
12 3WOL VAL TYR 0.0001325 0.40519 7.45098
13 2XYA 7L4 0.0104 0.40279 8.24176
14 5DQY BEZ 0.01211 0.41007 8.57143
15 2RBK VN4 0.0189 0.40907 8.62745
16 2XCF BBQ 0.003679 0.40458 9.09091
17 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.0005266 0.47607 9.64912
18 3P8N L4T 0.0003696 0.47801 9.67742
19 4U7W NDP 0.01793 0.40437 10.5263
20 5BSR AMP 0.02202 0.41384 10.5882
21 2OUA AES 0.000008686 0.5697 17.5532
22 5A8Y VBM 0.000002184 0.57201 48.1651
23 1T32 OHH 0.0000004816 0.57549 48.2143
24 3N7O N7O 0.00000001959 0.53081 48.6726
25 1NFU RRP 0.00000000006619 0.779 48.8189
26 4BTI 7R9 0.0000000001399 0.76841 48.8189
27 2VH6 GSV 0.0000000003201 0.61985 48.8189
28 1RTF BEN 0.00000000001212 0.87521 50
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