Receptor
PDB id Resolution Class Description Source Keywords
6LGT 1.79 Å EC: 1.13.11.27 COMPLEX STRUCTURE OF HPPD WITH AN INHIBITOR Y16542 ARABIDOPSIS THALIANA DIOXYGENASE INHIBITOR COMPLEX OXIDOREDUCTASE
Ref.: DISCOVERY OF NOVEL PYRAZOLE-QUINAZOLINE-2,4-DIONE H 4-HYDROXYPHENYLPYRUVATE DIOXYGENASE INHIBITORS. J.AGRIC.FOOD CHEM. V. 68 5059 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MPD A:503;
 Invalid;
 none;
 submit data
118.174 C6 H14 O2 C[C@@...
CO A:501;
 Part of Protein;
 none;
 submit data
58.933 Co [Co+2...
ED3 A:502;
 Valid;
 Atoms found MORE than expected: % Diff = 1.226;
 ic50 = 84 nM
438.864 C22 H19 Cl N4 O4 Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6JX9 1.8 Å EC: 1.13.11.27 STRUCTURE OF Y17107 COMPLEXED HPPD ARABIDOPSIS THALIANA INHIBITOR COMPLEX DIOXYGENASE OXIDOREDUCTASE
Ref.: PYRAZOLE-ISOINDOLINE-1,3-DIONE HYBRID: A PROMISING FOR 4-HYDROXYPHENYLPYRUVATE DIOXYGENASE INHIBITORS. J.AGRIC.FOOD CHEM. V. 67 10844 2019
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1TFZ ic50 = 7 nM 869 C23 H26 N2 O5 S Cc1c(ccc(c....
2 5YY6 Ki = 24.16 nM 94L C24 H22 N2 O5 Cc1cccc(c1....
3 6JX9 Ki = 0.00392 uM CQC C21 H17 N3 O4 CC1=NN(C(=....
4 6LGT ic50 = 84 nM ED3 C22 H19 Cl N4 O4 Cc1c(ccc2c....
5 1TG5 ic50 = 12 nM 645 C21 H19 Cl3 N2 O4 S CC(C)(C)n1....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1TFZ ic50 = 7 nM 869 C23 H26 N2 O5 S Cc1c(ccc(c....
2 5YY6 Ki = 24.16 nM 94L C24 H22 N2 O5 Cc1cccc(c1....
3 6JX9 Ki = 0.00392 uM CQC C21 H17 N3 O4 CC1=NN(C(=....
4 6LGT ic50 = 84 nM ED3 C22 H19 Cl N4 O4 Cc1c(ccc2c....
5 1TG5 ic50 = 12 nM 645 C21 H19 Cl3 N2 O4 S CC(C)(C)n1....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1TFZ ic50 = 7 nM 869 C23 H26 N2 O5 S Cc1c(ccc(c....
2 5YY6 Ki = 24.16 nM 94L C24 H22 N2 O5 Cc1cccc(c1....
3 6JX9 Ki = 0.00392 uM CQC C21 H17 N3 O4 CC1=NN(C(=....
4 6LGT ic50 = 84 nM ED3 C22 H19 Cl N4 O4 Cc1c(ccc2c....
5 1TG5 ic50 = 12 nM 645 C21 H19 Cl3 N2 O4 S CC(C)(C)n1....
6 1SQI ic50 < 20 nM 869 C23 H26 N2 O5 S Cc1c(ccc(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ED3; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ED3 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: ED3; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6JX9; Ligand: CQC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6jx9.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6JX9; Ligand: CQC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6jx9.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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