Receptor
PDB id Resolution Class Description Source Keywords
5E13 1.34 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF EOSINOPHIL-DERIVED NEUROTOXIN IN COMPLE TRIAZOLE DOUBLE-HEADED RIBONUCLEOSIDE 11C HOMO SAPIENS HYDROLASE NUCLEASE
Ref.: TRIAZOLE DOUBLE-HEADED RIBONUCLEOSIDES AS INHIBITOR EOSINOPHIL DERIVED NEUROTOXIN. BIOORG.CHEM. V. 63 152 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5J9 A:201;
Valid;
none;
Ki = 57.8 uM
441.404 C17 H19 N11 O4 c1c(n...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5E13 1.34 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF EOSINOPHIL-DERIVED NEUROTOXIN IN COMPLE TRIAZOLE DOUBLE-HEADED RIBONUCLEOSIDE 11C HOMO SAPIENS HYDROLASE NUCLEASE
Ref.: TRIAZOLE DOUBLE-HEADED RIBONUCLEOSIDES AS INHIBITOR EOSINOPHIL DERIVED NEUROTOXIN. BIOORG.CHEM. V. 63 152 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 5E13 Ki = 57.8 uM 5J9 C17 H19 N11 O4 c1c(nnn1[C....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2C05 Ki = 1.9 uM B4P C20 H28 N10 O19 P4 c1nc(c2c(n....
2 1HI3 Ki = 64 uM A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
3 2C01 Ki = 21 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 2C02 Ki = 21 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
5 1HI5 Ki = 92 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 2BZZ Ki = 0.37 uM AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
7 1HI4 Ki = 32 uM A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
8 1H1H Ki ~ 6.5 uM A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
9 5E13 Ki = 57.8 uM 5J9 C17 H19 N11 O4 c1c(nnn1[C....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2C05 Ki = 1.9 uM B4P C20 H28 N10 O19 P4 c1nc(c2c(n....
2 1HI3 Ki = 64 uM A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
3 2C01 Ki = 21 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 2C02 Ki = 21 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
5 1HI5 Ki = 92 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 2BZZ Ki = 0.37 uM AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
7 1HI4 Ki = 32 uM A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
8 1H1H Ki ~ 6.5 uM A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
9 5E13 Ki = 57.8 uM 5J9 C17 H19 N11 O4 c1c(nnn1[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5J9; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 5J9 1 1
2 ADN 0.43956 0.773333
3 XYA 0.43956 0.773333
4 RAB 0.43956 0.773333
5 3AM 0.434343 0.759494
6 AMP 0.415842 0.728395
7 A 0.415842 0.728395
8 5N5 0.414894 0.773333
9 OVE 0.411765 0.702381
10 5CD 0.410526 0.736842
11 A4D 0.410526 0.75
12 2AM 0.41 0.728395
13 A3P 0.409524 0.728395
14 5AS 0.40566 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5E13; Ligand: 5J9; Similar sites found: 9
This union binding pocket(no: 1) in the query (biounit: 5e13.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3HCH RSM 0.00996 0.40435 None
2 2W9S NDP 0.03629 0.40474 3.10559
3 4JGX PLM 0.02859 0.40165 4.65116
4 3QXQ CE5 0.008371 0.41179 5.59006
5 3UP3 XCA 0.025 0.40821 5.59006
6 4DE9 VTP 0.03308 0.40728 6.8323
7 3FUR Z12 0.04882 0.41119 9.93789
8 3NUB UD0 0.04141 0.40016 9.93789
9 2P1E LAC 0.01117 0.40642 14.9068
10 1U1B PAX 0.000000625 0.69015 50
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