Receptor
PDB id Resolution Class Description Source Keywords
1W1S 2 Å EC: 1.5.99.12 PLANT CYTOKININ DEHYDROGENASE IN COMPLEX WITH BENZYLAMINOPURINE ZEA MAYS OXIDOREDUCTASE FLAVOPROTEIN FAD SIGNAL GLYCOPROTEIN
Ref.: STRUCTURES OF MICHAELIS AND PRODUCT COMPLEXES OF PLANT CYTOKININ DEHYDROGENASE: IMPLICATIONS FOR FLAVOENZYME CATALYSIS J.MOL.BIOL. V. 341 1237 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EMU A:1536;
Valid;
none;
submit data
225.249 C12 H11 N5 c1ccc...
FAD A:1535;
Part of Protein;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
NAG A:1537;
A:1538;
A:1541;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG A:1539;
Part of Protein;
none;
submit data
408.404 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KJM 1.9 Å EC: 1.5.99.12 LEU492ALA MUTANT OF MAIZE CYTOKININ OXIDASE/DEHYDROGENASE CO WITH PHENYLUREA INHIBITOR CPPU ZEA MAYS CYTOKININ OXIDASE/DEHYDROGENASE FLAVOPROTEIN FAD INHIBITOGLYCOPROTEIN SECRETED OXIDOREDUCTASE-INHIBITOR COMPLEX
Ref.: PHENYL- AND BENZYLUREA CYTOKININS AS COMPETITIVE IN OF CYTOKININ OXIDASE/DEHYDROGENASE: A STRUCTURAL ST BIOCHIMIE V. 92 1052 2010
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1W1Q - ZIP C10 H13 N5 CC(=CCNc1c....
2 2QKN ic50 = 18 uM 245 C12 H10 Cl N3 O c1ccc(cc1)....
3 2QPM ic50 = 42 uM 246 C13 H12 Cl N3 O c1ccc(cc1)....
4 3KJM ic50 = 1.5 uM 245 C12 H10 Cl N3 O c1ccc(cc1)....
5 1W1S - EMU C12 H11 N5 c1ccc(cc1)....
6 1W1R - ZEA C10 H13 N5 O C/C(=CCNc1....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1W1Q - ZIP C10 H13 N5 CC(=CCNc1c....
2 2QKN ic50 = 18 uM 245 C12 H10 Cl N3 O c1ccc(cc1)....
3 2QPM ic50 = 42 uM 246 C13 H12 Cl N3 O c1ccc(cc1)....
4 3KJM ic50 = 1.5 uM 245 C12 H10 Cl N3 O c1ccc(cc1)....
5 1W1S - EMU C12 H11 N5 c1ccc(cc1)....
6 1W1R - ZEA C10 H13 N5 O C/C(=CCNc1....
50% Homology Family (12)
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 5HHZ - ZME C10 H9 N5 Cc1ccn(c1)....
4 5HQX ic50 = 120 uM EDZ C11 H12 N4 O2 S c1ccc(c(c1....
5 4O95 - 245 C12 H10 Cl N3 O c1ccc(cc1)....
6 2Q4W - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 1W1Q - ZIP C10 H13 N5 CC(=CCNc1c....
8 2QKN ic50 = 18 uM 245 C12 H10 Cl N3 O c1ccc(cc1)....
9 2QPM ic50 = 42 uM 246 C13 H12 Cl N3 O c1ccc(cc1)....
10 3KJM ic50 = 1.5 uM 245 C12 H10 Cl N3 O c1ccc(cc1)....
11 1W1S - EMU C12 H11 N5 c1ccc(cc1)....
12 1W1R - ZEA C10 H13 N5 O C/C(=CCNc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: EMU; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 EMU 1 1
2 2KU 0.540984 0.647059
3 ZIP 0.492063 0.804878
4 ZEA 0.462687 0.717391
5 ZEZ 0.462687 0.717391
6 36O 0.409091 0.714286
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KJM; Ligand: 245; Similar sites found: 10
This union binding pocket(no: 1) in the query (biounit: 3kjm.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Z81 PCJ 0.02198 0.40359 1.93798
2 1ODM ASV 0.007233 0.42296 2.41692
3 1JL0 PUT 0.005287 0.41304 3.29341
4 3SCM LGN 0.0223 0.42569 4.0404
5 5FXD H7Y 0.005683 0.41529 5.23256
6 5MW4 5JU 0.01944 0.41328 5.68862
7 3L9R L9R 0.01902 0.41584 6.12245
8 3AGC RCC 0.01306 0.41337 7.24638
9 1H2M OGA 0.01574 0.40487 11.5385
10 1E8G FCR 0.04692 0.40029 12.4031
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