Receptor
PDB id Resolution Class Description Source Keywords
5YZ7 1.9 Å EC: 3.1.-.- CRYSTAL STRUCTURE OF OSD14 IN COMPLEX WITH D-RING-OPENED 7'- ORYZA SATIVA JAPONICA GROUP PLANT HORMONES PLANT SIGNALLING STRIGOLACTONES RECEPTOR
Ref.: RATIONALLY DESIGNED STRIGOLACTONE ANALOGS AS ANTAGO THE D14 RECEPTOR. PLANT CELL PHYSIOL. V. 59 1545 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
94X A:500;
B:500;
Valid;
Valid;
none;
none;
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285.134 C12 H13 Br O3 C/C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6AP8 1.27 Å EC: 3.1.-.- CRYSTAL STRUCTURE OF RICE D14 BOUND TO 2-(2-METHYL-3-NITROAN BENZOIC ACID ORYZA SATIVA SUBSP. JAPONICA 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 (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 6AP8 Kd = 8 uM BNY C14 H12 N2 O4 Cc1c(cccc1....
2 3WIO - H3M C5 H6 O3 CC1=C[C@@H....
3 5YZ7 - 94X C12 H13 Br O3 C/C(=C/[C@....
4 5DJ5 ic50 = 2.5 uM GR2 C17 H14 O5 CC1=C[C@@H....
5 6BRT - H3M C5 H6 O3 CC1=C[C@@H....
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: 94X; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 94X 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 94X; Similar ligands found: 132
No: Ligand Similarity coefficient
1 SX2 0.9349
2 OJD 0.9256
3 3IP 0.9180
4 TPM 0.9166
5 MJW 0.9159
6 5R8 0.9145
7 T03 0.9125
8 BVB 0.9075
9 848 0.9062
10 KPV 0.9036
11 STL 0.9024
12 CIU 0.9021
13 F18 0.9011
14 OLU 0.8996
15 IPO 0.8996
16 4FP 0.8988
17 AOY 0.8965
18 5S9 0.8935
19 11X 0.8933
20 6H2 0.8915
21 CBE 0.8914
22 V15 0.8912
23 0NJ 0.8910
24 6C4 0.8904
25 833 0.8900
26 LZ5 0.8886
27 0SY 0.8884
28 RE4 0.8879
29 D8Y 0.8874
30 BVS 0.8868
31 9JT 0.8860
32 A9B 0.8860
33 8CV 0.8859
34 7EH 0.8857
35 68B 0.8847
36 4FC 0.8825
37 C4E 0.8824
38 XYS XYS 0.8819
39 JF5 0.8813
40 ZRK 0.8812
41 YIH 0.8812
42 5O5 0.8804
43 DAH 0.8801
44 0OM 0.8801
45 BZM 0.8799
46 28A 0.8797
47 6FG 0.8794
48 HRG 0.8788
49 J4K 0.8783
50 B5A 0.8782
51 0X2 0.8779
52 5CQ 0.8776
53 ESE 0.8772
54 S0D 0.8770
55 A51 0.8769
56 RQD 0.8767
57 5TO 0.8767
58 0XR 0.8762
59 6FR 0.8758
60 TYR 0.8755
61 FHV 0.8751
62 1HP 0.8751
63 FZ3 0.8751
64 1G9 0.8750
65 DFL 0.8747
66 ENO 0.8745
67 EAT 0.8745
68 5PV 0.8744
69 RDM 0.8738
70 2MR 0.8737
71 3VW 0.8736
72 J3B 0.8722
73 FYR 0.8720
74 38E 0.8717
75 S7V 0.8715
76 5R9 0.8709
77 EYJ 0.8709
78 G2V 0.8702
79 L2K 0.8700
80 FZM 0.8700
81 TID 0.8698
82 U13 0.8694
83 6IP 0.8691
84 6P3 0.8690
85 4CN 0.8686
86 RNK 0.8684
87 0K7 0.8680
88 397 0.8679
89 NKI 0.8676
90 EQA 0.8672
91 GNW 0.8671
92 25F 0.8666
93 KLS 0.8666
94 5B2 0.8665
95 PHQ ALA 0.8659
96 2P3 0.8654
97 C0H 0.8653
98 PHQ DAL 0.8651
99 G3M 0.8646
100 E9S 0.8640
101 0UL 0.8637
102 2JX 0.8635
103 ZZU 0.8633
104 MR6 0.8630
105 6C5 0.8630
106 EQW 0.8629
107 PIT 0.8625
108 F90 0.8617
109 F63 0.8611
110 FUB AHR 0.8611
111 5TU 0.8611
112 S7D 0.8608
113 DA2 0.8608
114 GAT 0.8608
115 H75 0.8603
116 PIQ 0.8602
117 0A1 0.8598
118 ERZ 0.8591
119 OGY 0.8584
120 3KJ 0.8584
121 NPS 0.8584
122 HAR 0.8579
123 1FL 0.8577
124 IS2 0.8574
125 0A9 0.8571
126 0DF 0.8566
127 6C8 0.8560
128 SZ5 0.8554
129 135 0.8550
130 6SD 0.8548
131 00G 0.8540
132 Z70 0.8537
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6AP8; Ligand: BNY; 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: 6ap8.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6AP8; Ligand: BNY; 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: 6ap8.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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