Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:601;
Invalid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
FDZ A:602;
Valid;
none;
ic50 = 35 uM
304.248 C10 H7 F3 N4 O2 S c1cc(...
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: FDZ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 FDZ 1 1
2 WA1 0.507937 0.785714
Similar Ligands (3D)
Ligand no: 1; Ligand: FDZ; Similar ligands found: 79
No: Ligand Similarity coefficient
1 L43 0.9253
2 R3S 0.9216
3 DN8 0.9182
4 A1H 0.9067
5 KK7 0.9048
6 F13 0.9020
7 785 0.9013
8 01I 0.9003
9 HCC 0.8999
10 P5W 0.8991
11 BMU 0.8976
12 3DL 0.8941
13 UV4 0.8941
14 S16 0.8924
15 1UR 0.8921
16 YL3 0.8909
17 HHW 0.8902
18 BBP 0.8893
19 3TI 0.8893
20 S1C 0.8892
21 LZ7 0.8890
22 BZH 0.8857
23 0J6 0.8857
24 55H 0.8849
25 GQZ 0.8826
26 797 0.8804
27 1UT 0.8802
28 68Q 0.8791
29 3Q1 0.8788
30 LU2 0.8781
31 GA6 0.8779
32 245 0.8776
33 1V0 0.8763
34 NZO 0.8757
35 LD9 0.8749
36 EEY 0.8743
37 OJ2 0.8742
38 2WF 0.8725
39 Q92 0.8722
40 6FX 0.8715
41 FXX 0.8708
42 3Q2 0.8699
43 6AE 0.8693
44 CK8 0.8682
45 K4T 0.8681
46 MT6 0.8677
47 0RA 0.8674
48 AO 0.8672
49 E7E 0.8665
50 GVN 0.8664
51 1E5 0.8664
52 4RG 0.8662
53 F5N 0.8662
54 6B5 0.8658
55 ML1 0.8655
56 3Q0 0.8653
57 6F3 0.8652
58 57U 0.8643
59 TVC 0.8638
60 655 0.8638
61 SAK 0.8635
62 UUL 0.8631
63 T34 0.8626
64 0FZ 0.8625
65 L7A 0.8622
66 T21 0.8619
67 2B2 0.8616
68 C9G 0.8613
69 OHZ 0.8612
70 6ZM 0.8610
71 C95 0.8606
72 INR 0.8601
73 Y0R 0.8587
74 9YD 0.8580
75 ENY 0.8577
76 7G2 0.8568
77 GRK 0.8564
78 62D 0.8532
79 WOS 0.8530
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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