Receptor
PDB id Resolution Class Description Source Keywords
5HQX 2.05 Å EC: 1.5.99.12 CRYSTAL STRUCTURE OF MAIZE CYTOKININ OXIDASE/DEHYDROGENASE 4 IN COMPLEX WITH PHENYLUREA INHIBITOR HETDZ 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
EDZ A:602;
Valid;
none;
ic50 = 120 uM
264.304 C11 H12 N4 O2 S c1ccc...
FAD A:601;
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: EDZ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 EDZ 1 1
2 WA1 0.460317 0.758621
Similar Ligands (3D)
Ligand no: 1; Ligand: EDZ; Similar ligands found: 105
No: Ligand Similarity coefficient
1 8M5 0.9251
2 NU3 0.9246
3 245 0.9155
4 697 0.9149
5 TH1 0.9102
6 20D 0.9098
7 DFL 0.9078
8 STL 0.9059
9 AGI 0.9019
10 244 0.9016
11 1V1 0.9010
12 UAY 0.9006
13 SZ5 0.9000
14 3F4 0.8994
15 IDD 0.8991
16 NAR 0.8981
17 6X1 0.8977
18 1V8 0.8974
19 LJ2 0.8969
20 MHB 0.8957
21 CMG 0.8956
22 041 0.8945
23 IMK 0.8931
24 MR5 0.8930
25 1UZ 0.8924
26 27F 0.8920
27 6TJ 0.8918
28 A73 0.8915
29 ZRL 0.8912
30 WLH 0.8910
31 M3W 0.8910
32 8E3 0.8909
33 25F 0.8907
34 7FZ 0.8905
35 F18 0.8895
36 MR4 0.8891
37 LJ1 0.8889
38 NW1 0.8887
39 1V0 0.8887
40 NKI 0.8884
41 VT3 0.8877
42 MRE 0.8872
43 AUY 0.8846
44 1AV 0.8841
45 RGK 0.8832
46 Q5M 0.8829
47 3RL 0.8829
48 E9L 0.8824
49 5LP 0.8824
50 UN4 0.8819
51 MBP 0.8816
52 3D8 0.8809
53 A63 0.8801
54 U13 0.8801
55 47V 0.8789
56 GLC IBZ 0.8782
57 BGC IBZ 0.8782
58 1UT 0.8781
59 EEY 0.8778
60 M08 0.8767
61 MR6 0.8761
62 CDJ 0.8758
63 3Q0 0.8753
64 WG8 0.8733
65 4RG 0.8732
66 LZ7 0.8728
67 ZEA 0.8728
68 0SY 0.8725
69 DL6 0.8721
70 HFT 0.8717
71 8BD 0.8716
72 0NJ 0.8704
73 NBZ GLA 0.8704
74 5XM 0.8701
75 338 0.8697
76 553 0.8692
77 5E2 0.8691
78 IK1 0.8690
79 QC1 0.8673
80 5E1 0.8667
81 CFK 0.8662
82 WCU 0.8657
83 7BD 0.8653
84 AV6 0.8652
85 801 0.8652
86 8HH 0.8651
87 H35 0.8651
88 6T5 0.8641
89 JF8 0.8640
90 S13 0.8623
91 DMB 0.8621
92 H2W 0.8611
93 IKY 0.8609
94 JNW 0.8593
95 SGW 0.8581
96 AOY 0.8580
97 GN5 0.8575
98 RE2 0.8564
99 5WW 0.8564
100 WA2 0.8552
101 FNT 0.8536
102 3N0 0.8531
103 IDZ 0.8530
104 GVI 0.8530
105 BJ4 0.8525
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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