Receptor
PDB id Resolution Class Description Source Keywords
6YAP 1.9 Å EC: 1.5.99.12 CRYSTAL STRUCTURE OF ZMCKO4A IN COMPLEX WITH INHIBITOR 1-(3- TRIFLUOROMETHOXY-PHENYL)-3-[2-(2-HYDROXY-ETHYL)-PHENYL]-URE ZEA MAYS FLAVOPROTEIN CYTOKININ OXIDASE/DEHYDROGENASE PHENYL-UREA IOXIDOREDUCTASE
Ref.: DIPHENYLUREA-DERIVED CYTOKININ OXIDASE/DEHYDROGENAS INHIBITORS FOR BIOTECHNOLOGY AND AGRICULTURE. J.EXP.BOT. 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OHZ A:604;
 Valid;
 none;
 ic50 = 0.37 uM
374.742 C16 H14 Cl F3 N2 O3 c1ccc...
DMS A:607;
A:606;
A:605;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
78.133 C2 H6 O S CS(=O...
EDO A:601;
A:608;
A:602;
A:609;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
FAD A:603;
 Invalid;
 none;
 submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6YAP 1.9 Å EC: 1.5.99.12 CRYSTAL STRUCTURE OF ZMCKO4A IN COMPLEX WITH INHIBITOR 1-(3- TRIFLUOROMETHOXY-PHENYL)-3-[2-(2-HYDROXY-ETHYL)-PHENYL]-URE ZEA MAYS FLAVOPROTEIN CYTOKININ OXIDASE/DEHYDROGENASE PHENYL-UREA IOXIDOREDUCTASE
Ref.: DIPHENYLUREA-DERIVED CYTOKININ OXIDASE/DEHYDROGENAS INHIBITORS FOR BIOTECHNOLOGY AND AGRICULTURE. J.EXP.BOT. 2020
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4OAL - 245 C12 H10 Cl N3 O c1ccc(cc1)....
2 5HMR ic50 = 35 uM FDZ C10 H7 F3 N4 O2 S c1cc(cc(c1....
3 6YAP ic50 = 0.37 uM OHZ C16 H14 Cl F3 N2 O3 c1ccc(c(c1....
4 5HHZ - ZME C10 H9 N5 Cc1ccn(c1)....
5 5HQX ic50 = 120 uM EDZ C11 H12 N4 O2 S c1ccc(c(c1....
6 6YAO ic50 = 1.5 uM OJ2 C16 H15 F3 N2 O3 c1ccc(c(c1....
7 4O95 - 245 C12 H10 Cl N3 O c1ccc(cc1)....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4OAL - 245 C12 H10 Cl N3 O c1ccc(cc1)....
2 5HMR ic50 = 35 uM FDZ C10 H7 F3 N4 O2 S c1cc(cc(c1....
3 6YAP ic50 = 0.37 uM OHZ C16 H14 Cl F3 N2 O3 c1ccc(c(c1....
4 5HHZ - ZME C10 H9 N5 Cc1ccn(c1)....
5 5HQX ic50 = 120 uM EDZ C11 H12 N4 O2 S c1ccc(c(c1....
6 6YAO ic50 = 1.5 uM OJ2 C16 H15 F3 N2 O3 c1ccc(c(c1....
7 4O95 - 245 C12 H10 Cl N3 O c1ccc(cc1)....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4OAL - 245 C12 H10 Cl N3 O c1ccc(cc1)....
2 5HMR ic50 = 35 uM FDZ C10 H7 F3 N4 O2 S c1cc(cc(c1....
3 6YAP ic50 = 0.37 uM OHZ C16 H14 Cl F3 N2 O3 c1ccc(c(c1....
4 5HHZ - ZME C10 H9 N5 Cc1ccn(c1)....
5 5HQX ic50 = 120 uM EDZ C11 H12 N4 O2 S c1ccc(c(c1....
6 6YAO ic50 = 1.5 uM OJ2 C16 H15 F3 N2 O3 c1ccc(c(c1....
7 4O95 - 245 C12 H10 Cl N3 O c1ccc(cc1)....
8 2Q4W - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 1W1Q - ZIP C10 H13 N5 CC(=CCNc1c....
10 2QKN ic50 = 18 uM 245 C12 H10 Cl N3 O c1ccc(cc1)....
11 2QPM ic50 = 42 uM 246 C13 H12 Cl N3 O c1ccc(cc1)....
12 3KJM ic50 = 1.5 uM 245 C12 H10 Cl N3 O c1ccc(cc1)....
13 1W1S - EMU C12 H11 N5 c1ccc(cc1)....
14 1W1R - ZEA C10 H13 N5 O C/C(=CCNc1....
15 6YAQ ic50 = 0.059 uM OHZ C16 H14 Cl F3 N2 O3 c1ccc(c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: OHZ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 OHZ 1 1
2 OJ2 0.662162 0.960784
Similar Ligands (3D)
Ligand no: 1; Ligand: OHZ; Similar ligands found: 1
No: Ligand Similarity coefficient
1 FDZ 0.8612
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6YAP; Ligand: OHZ; 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: 6yap.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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