Receptor
PDB id Resolution Class Description Source Keywords
2QPM 1.85 Å EC: 1.5.99.12 LEU492ALA MUTANT OF MAIZE CYTOKININ OXIDASE/DEHYDROGENASE CO WITH BENZYLUREA INHIBITOR CPBU ZEA MAYS CYTOKININ OXIDASE/DESHYDROGENASE FLAVOPROTEIN FAD PHENYL-INHIBITOR OXIDOREDUCTASE
Ref.: PHENYL- AND BENZYLUREA CYTOKININS AS COMPETITIVE IN OF CYTOKININ OXIDASE/DEHYDROGENASE: A STRUCTURAL ST BIOCHIMIE V. 92 1052 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
246 A:1536;
 Valid;
 none;
 ic50 = 42 uM
261.707 C13 H12 Cl N3 O c1ccc...
FAD A:1535;
 Part of Protein;
 none;
 submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
NAG A:1601;
A:1608;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG D:1;
C:1;
B:1;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
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 4 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 4 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 (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: 246; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 246 1 1
2 245 0.571429 0.871795
3 6S9 0.409639 0.62963
Similar Ligands (3D)
Ligand no: 1; Ligand: 246; Similar ligands found: 93
No: Ligand Similarity coefficient
1 39R 0.9435
2 20P 0.9351
3 RF2 0.9215
4 G2V 0.9169
5 4KN 0.9158
6 F7L 0.9140
7 00G 0.9139
8 HPX 0.9135
9 F5N 0.9127
10 IPJ 0.9117
11 4VC 0.9088
12 G27 0.9084
13 F41 0.9063
14 F91 0.9062
15 JVB 0.9048
16 9EG 0.9048
17 CIU 0.9042
18 L02 0.9022
19 4P9 0.9018
20 D26 0.9012
21 U73 0.9009
22 M62 0.8981
23 0RB 0.8975
24 ZUF 0.8972
25 REG 0.8962
26 100 0.8959
27 BSU 0.8953
28 NNF 0.8951
29 GYZ 0.8931
30 3RC 0.8918
31 D9Q 0.8918
32 K5D 0.8911
33 1PB 0.8909
34 ESJ 0.8892
35 49G 0.8888
36 JXA 0.8866
37 S45 0.8865
38 23M 0.8856
39 SAQ 0.8849
40 N0E 0.8849
41 68C 0.8843
42 S0B 0.8840
43 CT0 0.8831
44 E92 0.8826
45 LWA 0.8826
46 E98 0.8816
47 HPK 0.8813
48 CMZ 0.8809
49 135 0.8808
50 5EZ 0.8793
51 6NF 0.8786
52 JV5 0.8771
53 E8Z 0.8764
54 BP5 0.8761
55 0QA 0.8760
56 PIT 0.8755
57 2OX 0.8754
58 4YE 0.8747
59 K3T 0.8745
60 FJR 0.8742
61 1SX 0.8734
62 6XR 0.8715
63 WW3 0.8714
64 J3B 0.8713
65 JPW 0.8711
66 0MB 0.8711
67 GJW 0.8710
68 4ZW 0.8704
69 JP8 0.8700
70 0XR 0.8682
71 U55 0.8677
72 35K 0.8676
73 8XY 0.8673
74 STL 0.8669
75 1Q2 0.8659
76 HPZ 0.8656
77 RE2 0.8656
78 C0V 0.8654
79 HDI 0.8653
80 Y27 0.8653
81 N08 0.8653
82 LND 0.8652
83 5ET 0.8640
84 4WA 0.8638
85 HAU 0.8611
86 651 0.8583
87 ND5 0.8582
88 AOB 0.8580
89 83D 0.8578
90 LIT 0.8573
91 BCE 0.8568
92 K0G 0.8542
93 OR4 0.8522
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KJM; Ligand: 245; 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: 3kjm.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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