Receptor
PDB id Resolution Class Description Source Keywords
6O5J 1.63 Å EC: 3.1.-.- CRYSTAL STRUCTURE OF DAD2 BOUND TO QUINAZOLINONE DERIVATIVE PETUNIA HYBRIDA ALPHA/BETA HYDROLASE HORMONE
Ref.: CHEMICAL SYNTHESIS AND CHARACTERIZATION OF A NEW QUINAZOLINEDIONE COMPETITIVE ANTAGONIST FOR STRIGOL RECEPTORS WITH AN UNEXPECTED BINDING MODE. BIOCHEM.J. V. 476 1843 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG B:302;
 Invalid;
 none;
 submit data
106.12 C4 H10 O3 C(COC...
ACT A:303;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
LM7 A:301;
B:301;
 Valid;
Valid;
 none;
none;
 submit data
299.238 C14 H9 N3 O5 c1ccc...
GOL A:302;
B:303;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6AP6 1.65 Å EC: 3.1.-.- CRYSTAL STRUCTURE OF DAD2 IN COMPLEX WITH TOLFENAMIC ACID PETUNIA HYBRIDA ALPHA/BETA HYDROLASE PLANT PROTEIN
Ref.: INHIBITION OF STRIGOLACTONE RECEPTORS BYN-PHENYLANT ACID DERIVATIVES: STRUCTURAL AND FUNCTIONAL INSIGHT J. BIOL. CHEM. V. 293 6530 2018
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 6O5J - LM7 C14 H9 N3 O5 c1ccc2c(c1....
2 6AP6 Kd = 4.3 uM TLF C14 H12 Cl N O2 Cc1c(cccc1....
3 6AP7 Kd = 4.6 uM BNY C14 H12 N2 O4 Cc1c(cccc1....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 6O5J - LM7 C14 H9 N3 O5 c1ccc2c(c1....
2 6AP6 Kd = 4.3 uM TLF C14 H12 Cl N O2 Cc1c(cccc1....
3 6AP7 Kd = 4.6 uM BNY C14 H12 N2 O4 Cc1c(cccc1....
4 6AP8 Kd = 8 uM BNY C14 H12 N2 O4 Cc1c(cccc1....
5 3WIO - H3M C5 H6 O3 CC1=C[C@@H....
6 5YZ7 - 94X C12 H13 Br O3 C/C(=C/[C@....
7 5DJ5 ic50 = 2.5 uM GR2 C17 H14 O5 CC1=C[C@@H....
8 6BRT - H3M C5 H6 O3 CC1=C[C@@H....
9 4JYM - KKN C8 H6 O3 CC1=C2C=CO....
10 5DNU Kd = 77.6 uM KKN C8 H6 O3 CC1=C2C=CO....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 6O5J - LM7 C14 H9 N3 O5 c1ccc2c(c1....
2 6AP6 Kd = 4.3 uM TLF C14 H12 Cl N O2 Cc1c(cccc1....
3 6AP7 Kd = 4.6 uM BNY C14 H12 N2 O4 Cc1c(cccc1....
4 6AP8 Kd = 8 uM BNY C14 H12 N2 O4 Cc1c(cccc1....
5 3WIO - H3M C5 H6 O3 CC1=C[C@@H....
6 5YZ7 - 94X C12 H13 Br O3 C/C(=C/[C@....
7 5DJ5 ic50 = 2.5 uM GR2 C17 H14 O5 CC1=C[C@@H....
8 6BRT - H3M C5 H6 O3 CC1=C[C@@H....
9 4JYM - KKN C8 H6 O3 CC1=C2C=CO....
10 5DNU Kd = 77.6 uM KKN C8 H6 O3 CC1=C2C=CO....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LM7; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 LM7 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: LM7; Similar ligands found: 118
No: Ligand Similarity coefficient
1 25V 0.9196
2 SGV 0.9184
3 QLH 0.9164
4 EZB 0.9159
5 ZYW 0.9135
6 1TD 0.9131
7 7VF 0.9123
8 B4L 0.9111
9 ELH 0.9054
10 C5I 0.9019
11 HO4 0.9012
12 B2X 0.9008
13 FLF 0.8997
14 2FA 0.8997
15 GMP 0.8994
16 D1M 0.8991
17 B2L 0.8961
18 EUN 0.8958
19 NPZ 0.8950
20 LI4 0.8950
21 GLA BEZ 0.8949
22 9FN 0.8948
23 Z2T 0.8940
24 3RQ 0.8935
25 DK4 0.8932
26 GPQ 0.8929
27 GPK 0.8916
28 CJZ 0.8906
29 Z15 0.8901
30 MG7 0.8900
31 4K2 0.8898
32 3WJ 0.8898
33 3RP 0.8898
34 GPU 0.8894
35 BGC BGC 0.8890
36 Z57 0.8889
37 64I 0.8889
38 FNA 0.8881
39 TH1 0.8879
40 6J3 0.8872
41 ADN 0.8863
42 Z16 0.8862
43 IWH 0.8859
44 I0D 0.8853
45 Q9G 0.8842
46 3WO 0.8839
47 3WN 0.8839
48 KMP 0.8833
49 67B 0.8832
50 TCW 0.8826
51 AYN 0.8825
52 BGC GAL 0.8818
53 MHD GAL 0.8817
54 JMS 0.8817
55 QUE 0.8811
56 8P3 0.8808
57 145 0.8807
58 E44 0.8804
59 BIE 0.8796
60 BC3 0.8795
61 RPP 0.8788
62 KS5 0.8782
63 UX0 0.8781
64 AB3 0.8775
65 EZN 0.8773
66 5ID 0.8773
67 M0Y 0.8773
68 59Y 0.8767
69 E3Y 0.8763
70 IMK 0.8762
71 3WK 0.8758
72 LU2 0.8753
73 ISX 0.8750
74 3RR 0.8749
75 MQS 0.8747
76 ZJB 0.8745
77 IMV 0.8744
78 YJX 0.8733
79 ABJ 0.8722
80 DH2 0.8720
81 KUP 0.8719
82 F0C 0.8718
83 AX8 0.8704
84 0HV 0.8704
85 Q27 0.8703
86 A4G 0.8692
87 6XC 0.8688
88 LVY 0.8688
89 DKX 0.8685
90 GLC GAL 0.8683
91 C0Y 0.8681
92 CJB 0.8680
93 FE5 0.8679
94 AZC 0.8674
95 DKZ 0.8674
96 1Q4 0.8670
97 L3L 0.8660
98 BK2 0.8658
99 GNG 0.8656
100 RUG 0.8651
101 GLC BGC 0.8650
102 6KP 0.8635
103 Q2R 0.8629
104 NOS 0.8624
105 BGC OXZ 0.8620
106 QW5 0.8618
107 LZK 0.8610
108 Y3J 0.8597
109 XDH 0.8596
110 SGP 0.8587
111 NQK 0.8583
112 YK9 0.8582
113 8WB 0.8579
114 555 0.8579
115 2H4 0.8577
116 AUG 0.8570
117 4Y2 0.8563
118 VAO 0.8559
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6AP6; Ligand: TLF; 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: 6ap6.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6AP6; Ligand: TLF; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6ap6.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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