Receptor
PDB id Resolution Class Description Source Keywords
4REF 2.1 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF TR3 LBD_L449W IN COMPLEX WITH MOLECULE HOMO SAPIENS LBD TRANSCRIPTION
Ref.: INDUCTION OF AUTOPHAGIC DEATH IN CANCER CELLS BY AG TR3 AND ATTENUATING AKT2 ACTIVITY CHEM.BIOL. V. 22 1040 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3N0 A:302;
 Valid;
 none;
 submit data
224.253 C12 H16 O4 CCCCC...
GOL A:303;
A:304;
A:301;
B:301;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
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
4REF 2.1 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF TR3 LBD_L449W IN COMPLEX WITH MOLECULE HOMO SAPIENS LBD TRANSCRIPTION
Ref.: INDUCTION OF AUTOPHAGIC DEATH IN CANCER CELLS BY AG TR3 AND ATTENUATING AKT2 ACTIVITY CHEM.BIOL. V. 22 1040 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 4WHG - 3NB C14 H20 O4 CCCCCCCC(=....
2 4RE8 - 3MJ C18 H28 O4 CCCCCCCCCC....
3 4REF - 3N0 C12 H16 O4 CCCCCC(=O)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 4WHG - 3NB C14 H20 O4 CCCCCCCC(=....
2 4RE8 - 3MJ C18 H28 O4 CCCCCCCCCC....
3 4REF - 3N0 C12 H16 O4 CCCCCC(=O)....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 4WHG - 3NB C14 H20 O4 CCCCCCCC(=....
2 4RE8 - 3MJ C18 H28 O4 CCCCCCCCCC....
3 4REF - 3N0 C12 H16 O4 CCCCCC(=O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3N0; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 3N0 1 1
2 3NB 0.825 0.941176
3 3MJ 0.804878 0.941176
4 EGR 0.404255 0.694444
Similar Ligands (3D)
Ligand no: 1; Ligand: 3N0; Similar ligands found: 221
No: Ligand Similarity coefficient
1 D8Q 0.9353
2 1Q2 0.9243
3 G30 0.9188
4 P1J 0.9181
5 GOE 0.9172
6 0XR 0.9165
7 27K 0.9152
8 GVI 0.9148
9 KWV 0.9142
10 BDI 0.9105
11 AC2 0.9105
12 ZEA 0.9096
13 PW5 0.9087
14 8YH 0.9085
15 ZYC 0.9037
16 3D3 0.9037
17 Q5M 0.9032
18 5C1 0.9020
19 2KU 0.9015
20 HVE 0.9000
21 U13 0.8993
22 5TU 0.8977
23 RAY 0.8973
24 HL6 0.8970
25 FF2 0.8969
26 WA2 0.8967
27 DL6 0.8959
28 MR4 0.8957
29 ITE 0.8954
30 6L6 0.8949
31 7KE 0.8946
32 5SJ 0.8944
33 1XS 0.8942
34 M01 0.8938
35 JFS 0.8932
36 C9M 0.8930
37 YE6 0.8927
38 S0D 0.8922
39 F18 0.8899
40 A6Z 0.8897
41 1Q1 0.8896
42 5ER 0.8896
43 ZIP 0.8895
44 6Q3 0.8893
45 LJ2 0.8893
46 HRM 0.8884
47 FBC 0.8876
48 IJ4 0.8873
49 4CN 0.8869
50 BHG 0.8862
51 JZR 0.8862
52 7PS 0.8858
53 EEK 0.8854
54 MR5 0.8853
55 ZHA 0.8849
56 WLH 0.8843
57 EMF 0.8843
58 5TT 0.8838
59 ZRK 0.8835
60 EMU 0.8834
61 A63 0.8833
62 JAH 0.8832
63 N9M 0.8829
64 ONZ 0.8824
65 91F 0.8823
66 S0A 0.8820
67 MR6 0.8819
68 S98 0.8817
69 0SY 0.8816
70 2WU 0.8807
71 ZE7 0.8802
72 PMM 0.8802
73 245 0.8800
74 R4E 0.8799
75 2UV 0.8797
76 G6P 0.8796
77 2QV 0.8795
78 7HV 0.8795
79 ZW2 0.8795
80 28A 0.8794
81 MXD 0.8794
82 ERZ 0.8788
83 8M5 0.8785
84 ZEZ 0.8783
85 IKY 0.8782
86 GO8 0.8780
87 2QU 0.8779
88 WA1 0.8779
89 GJW 0.8778
90 6N4 0.8778
91 UN4 0.8778
92 NE2 0.8776
93 ZRL 0.8774
94 D9Z 0.8772
95 6T5 0.8770
96 OLU 0.8769
97 8UY 0.8767
98 17B 0.8764
99 613 0.8760
100 STL 0.8758
101 7FZ 0.8750
102 H35 0.8746
103 L15 0.8744
104 IAG 0.8742
105 UN9 0.8740
106 1UZ 0.8740
107 4ZF 0.8740
108 NEU 0.8739
109 120 0.8737
110 LJ1 0.8736
111 S7D 0.8732
112 7PJ 0.8727
113 A64 0.8725
114 4BX 0.8724
115 RUG 0.8720
116 KLV 0.8720
117 DTB 0.8720
118 27F 0.8718
119 1V1 0.8717
120 801 0.8717
121 HBO 0.8717
122 B21 0.8715
123 A73 0.8715
124 20D 0.8714
125 7GP 0.8710
126 MUX 0.8710
127 LOT 0.8710
128 STV 0.8707
129 1XF 0.8705
130 OAQ 0.8702
131 4HG 0.8699
132 DHC 0.8699
133 WG8 0.8699
134 C0V 0.8697
135 CXH 0.8696
136 15I 0.8696
137 8MP 0.8694
138 1HP 0.8694
139 ZYQ 0.8693
140 BXS 0.8692
141 IOP 0.8692
142 08C 0.8688
143 ALJ 0.8687
144 FER 0.8687
145 AWE 0.8684
146 SWX 0.8684
147 CR4 0.8683
148 CMG 0.8682
149 V15 0.8681
150 RE4 0.8681
151 BX4 0.8681
152 1UT 0.8681
153 E3X 0.8679
154 JWW 0.8678
155 A5H 0.8676
156 SYD 0.8675
157 ND5 0.8666
158 7G2 0.8660
159 V1T 0.8659
160 DFL 0.8655
161 1UR 0.8654
162 3D8 0.8654
163 ALE 0.8652
164 UAY 0.8650
165 CDY 0.8650
166 AEY 0.8649
167 I2E 0.8648
168 BMZ 0.8646
169 LJ5 0.8642
170 25F 0.8639
171 RKY 0.8638
172 K7H 0.8637
173 NKI 0.8635
174 YZ9 0.8633
175 EYJ 0.8632
176 AOY 0.8632
177 GJK 0.8631
178 5YA 0.8630
179 YE7 0.8628
180 SZ5 0.8627
181 5WT 0.8627
182 M78 0.8626
183 RGK 0.8626
184 3F4 0.8622
185 124 0.8621
186 BTI 0.8619
187 MRE 0.8619
188 2JX 0.8616
189 A98 0.8610
190 3VX 0.8608
191 LR8 0.8607
192 1V0 0.8606
193 2P3 0.8605
194 6P3 0.8604
195 FHV 0.8592
196 6H2 0.8592
197 QIV 0.8592
198 IEE 0.8583
199 5WW 0.8582
200 47V 0.8572
201 FCD 0.8572
202 XCG 0.8570
203 F5C 0.8565
204 EYY 0.8563
205 FY8 0.8563
206 A5Q 0.8562
207 C4E 0.8561
208 JF8 0.8560
209 MBP 0.8560
210 TMG 0.8557
211 856 0.8549
212 GVY 0.8545
213 1FE 0.8542
214 SXX 0.8539
215 X48 0.8535
216 E9L 0.8533
217 EDZ 0.8531
218 GB5 0.8530
219 397 0.8530
220 S7S 0.8524
221 IW4 0.8505
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4REF; Ligand: 3N0; 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: 4ref.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4REF; Ligand: 3N0; 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: 4ref.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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