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Receptor
PDB id Resolution Class Description Source Keywords
4OAL 1.9 Å EC: 1.5.99.12 CRYSTAL STRUCTURE OF MAIZE CYTOKININ OXIDASE/DEHYDROGENASE 4 IN COMPLEX WITH PHENYLUREA INHIBITOR CPPU IN ALTERNATIVE SP ZEA MAYS FLAVOPROTEIN CYTOKININ OXIDASE/DEHYDROGENASE PHENYL-UREA IOXIDOREDUCTASE
Ref.: KINETIC AND STRUCTURAL INVESTIGATION OF THE CYTOKIN OXIDASE/DEHYDROGENASE ACTIVE SITE. FEBS J. V. 283 361 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS B:606;
B:607;
A:603;
A:604;
B:604;
B:603;
A:605;
B:605;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
245 A:602;
B:602;
Valid;
Valid;
none;
none;
submit data
247.68 C12 H10 Cl N3 O c1ccc...
FAD B:601;
A:601;
Invalid;
Invalid;
none;
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
5HMR 2 Å EC: 1.5.99.12 CRYSTAL STRUCTURE OF MAIZE CYTOKININ OXIDASE/DEHYDROGENASE 4 IN COMPLEX WITH PHENYLUREA INHIBITOR 3FMTDZ ZEA MAYS FLAVOENZYME CYTOKININ DEGRADATION OXIDASE/DEHYDROGENASE RFOLD OXIDOREDUCTASE
Ref.: NOVEL THIDIAZURON-DERIVED INHIBITORS OF CYTOKININ OXIDASE/DEHYDROGENASE. PLANT MOL.BIOL. V. 92 235 2016
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 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)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 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)....
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: 245; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 245 1 1
2 246 0.571429 0.871795
3 BSU 0.560976 0.705882
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HMR; Ligand: FDZ; Similar sites found with APoc: 32
This union binding pocket(no: 1) in the query (biounit: 5hmr.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 3GL0 HXX 1.7192
2 5LUN OGA 2.84091
3 3G5D 1N1 3.14685
4 3WG3 A2G GAL NAG FUC 3.37079
5 5FPX GLY SER SER HIS HIS HIS HIS HIS 3.53982
6 1ULE GLA GAL NAG 4
7 1UNB PN1 4.19847
8 5K21 6QF 4.25532
9 2P7Q GG6 4.51128
10 5H9Q TD2 4.51613
11 6FOF LAT 4.59184
12 3ZXE PGZ 5.26316
13 3OUM TOF 5.60345
14 5H9P TD2 5.6962
15 3HQ9 OXL 5.7971
16 6GNO XDI 5.92593
17 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 6.06061
18 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 6.12245
19 2YMZ LAT 6.15385
20 3QRC SCR 7.00637
21 5YBN AKG 7.96178
22 5GLT BGC GAL NAG GAL 8.09859
23 1IS3 LAT 8.14815
24 5BYK A3P 8.49421
25 5BYK OAQ 8.49421
26 4J36 1HR 11.0843
27 3OYW TDG 11.9403
28 5FXD H7Y 15.6489
29 4P8K 38C 17.0833
30 4P8K FAD 17.0833
31 1KJ1 MAN 20.1835
32 3W8X FTK 20.9402
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