Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL B:402;
A:402;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
BNY A:401;
B:401;
 Valid;
Valid;
 none;
none;
 Kd = 8 uM
272.256 C14 H12 N2 O4 Cc1c(...
View in 3D viewer
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: BNY; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 BNY 1 1
2 17C 0.55102 0.651163
3 644 0.5 0.697674
4 683 0.467742 0.674419
Similar Ligands (3D)
Ligand no: 1; Ligand: BNY; Similar ligands found: 221
No: Ligand Similarity coefficient
1 TLF 0.9575
2 ID8 0.9492
3 6EN 0.9491
4 FLF 0.9437
5 6J3 0.9432
6 53X 0.9248
7 JMS 0.9237
8 5E4 0.9230
9 JNW 0.9194
10 9FN 0.9116
11 NPZ 0.9088
12 7FZ 0.9064
13 CJZ 0.9062
14 MHB 0.9054
15 4GU 0.9034
16 FHI 0.9031
17 BGC Z9D 0.9008
18 M01 0.9007
19 ELH 0.9004
20 XYP XYP 0.8999
21 SHG BGC 0.8995
22 BGC BGC 0.8981
23 KS5 0.8977
24 C5Q 0.8965
25 1FL 0.8959
26 BGC GAL 0.8948
27 145 0.8942
28 ISX 0.8938
29 XYP XYS 0.8933
30 MBY 0.8930
31 I0D 0.8923
32 GVI 0.8916
33 MHD GAL 0.8915
34 GCS GCS 0.8912
35 4K2 0.8908
36 QLH 0.8906
37 5CX 0.8905
38 SQM 0.8898
39 6QT 0.8898
40 6PB 0.8896
41 HGH 0.8893
42 26A 0.8887
43 EAJ 0.8886
44 XEV 0.8884
45 DGO Z61 0.8882
46 8UY 0.8881
47 XYS XYS 0.8879
48 NQ7 0.8877
49 ARJ 0.8876
50 9MR 0.8876
51 GAL PHB 0.8876
52 BGC OXZ 0.8872
53 TVC 0.8872
54 205 0.8870
55 3D1 0.8869
56 147 0.8868
57 5AD 0.8864
58 7ZO 0.8863
59 38B 0.8860
60 0GA 0.8857
61 NOC 0.8855
62 GLA BEZ 0.8855
63 PNW 0.8852
64 Z15 0.8849
65 FMC 0.8846
66 BK2 0.8836
67 WCU 0.8834
68 AYS 0.8831
69 FE5 0.8828
70 GAL NPO 0.8827
71 7W7 0.8824
72 9CE 0.8824
73 LI4 0.8824
74 2GD 0.8820
75 5YA 0.8819
76 AV6 0.8818
77 QC1 0.8817
78 BMA BGC 0.8812
79 DFL 0.8812
80 KHP 0.8809
81 3CA 0.8807
82 1SF 0.8806
83 3WO 0.8806
84 3WN 0.8806
85 AV4 0.8804
86 67B 0.8803
87 4ZF 0.8797
88 XDN XYP 0.8797
89 DMB 0.8793
90 Z57 0.8788
91 3WJ 0.8787
92 IFM BMA 0.8785
93 BXZ 0.8785
94 BMA BMA 0.8785
95 XIF XYP 0.8785
96 XYP XIF 0.8782
97 XDL XYP 0.8782
98 6WL 0.8781
99 IMK 0.8781
100 CMG 0.8780
101 L5D 0.8780
102 AHR FUB 0.8778
103 B4L 0.8777
104 VAO 0.8775
105 JD7 0.8774
106 FUB FUB 0.8768
107 XYP XIM 0.8766
108 TCC 0.8766
109 PNJ 0.8766
110 NU3 0.8766
111 XYP XDN 0.8766
112 581 0.8765
113 1Q4 0.8765
114 Q2S 0.8760
115 ABL 0.8760
116 LU2 0.8759
117 28A 0.8759
118 XIL 0.8758
119 3Q0 0.8756
120 TH1 0.8754
121 0FS 0.8754
122 5P7 0.8751
123 NE2 0.8750
124 QKU 0.8750
125 BMA GAL 0.8749
126 DSQ 0.8749
127 IQQ 0.8747
128 6KP 0.8746
129 5F1 0.8746
130 Z2T 0.8741
131 GLC GAL 0.8738
132 PNG 0.8734
133 KLT 0.8729
134 5S9 0.8727
135 4L2 0.8726
136 CQW 0.8724
137 MR6 0.8723
138 P2L 0.8721
139 3F4 0.8719
140 M0Y 0.8718
141 UKW 0.8718
142 RZM 0.8717
143 CF1 0.8715
144 XYS XYP 0.8713
145 Q92 0.8713
146 RGK 0.8713
147 SZ5 0.8713
148 IMB 0.8713
149 Z16 0.8710
150 AUY 0.8708
151 FMB 0.8707
152 15Q 0.8706
153 PUR 0.8706
154 3WK 0.8705
155 VM7 0.8705
156 DS8 0.8704
157 KCH 0.8704
158 1ZC 0.8700
159 0DJ 0.8700
160 Q4G 0.8699
161 BGC GLC 0.8697
162 VCE 0.8694
163 KW7 0.8692
164 0RY 0.8692
165 IFM BGC 0.8689
166 ACK 0.8685
167 1V8 0.8679
168 PCQ 0.8676
169 P2C 0.8673
170 43U 0.8673
171 AVX 0.8671
172 OUG 0.8671
173 5CE 0.8668
174 VT3 0.8665
175 GAL FUC 0.8665
176 GLC GLC 0.8663
177 F9W 0.8660
178 25F 0.8659
179 4E5 0.8658
180 H7S 0.8657
181 E2N 0.8657
182 7DE 0.8657
183 PZ8 0.8656
184 12R 0.8652
185 43S 0.8652
186 3RP 0.8645
187 GAT 0.8641
188 5TU 0.8641
189 O9Q 0.8636
190 6DQ 0.8635
191 FBC 0.8633
192 CT7 0.8630
193 NQE 0.8629
194 Q5M 0.8627
195 26C 0.8626
196 AJD 0.8625
197 9JT 0.8623
198 SNV 0.8621
199 3L1 0.8614
200 EMU 0.8611
201 JRE 0.8608
202 833 0.8608
203 20D 0.8607
204 6H2 0.8599
205 DBS 0.8594
206 ABJ 0.8593
207 GCU BGC 0.8589
208 AKD 0.8584
209 NQK 0.8583
210 F1T 0.8581
211 1V1 0.8576
212 NFG 0.8576
213 TAL 0.8562
214 9DI 0.8561
215 C4F 0.8555
216 UX0 0.8551
217 78P 0.8548
218 AUV 0.8547
219 91F 0.8541
220 1KN 0.8529
221 BMC 0.8526
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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